lingyuzeng/vina_docking_batch
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b85b02b5c3f98e5736fd86276cef2f64a56f11ce
vina_docking_batch/scripts/qed_values_poses_trpe_converted.csv
lingyuzeng df72a0b9c0 finsh merge all results
2025-08-12 16:29:37 +08:00

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1smilesfilenameqedmolecular_weightvina_scores
2COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-63_out_converted.sdf0.4031108569949118372.37000000000006[-6.646, -6.616, -6.531, -6.334, -6.291, -6.273, -6.269, -6.253, -6.179, -6.167, -6.12, -6.113, -6.063, -6.004, -5.982, -5.766, -5.756, -5.69, -5.623, -5.564]
3Cc1ncc(COP(=O)([O-])[O-])c(CO)c1OPYRIDOXINE-5P_out_converted.sdf0.6485875658436032247.14299999999997[-6.055, -5.795, -5.783, -5.7, -5.685, -5.649, -5.575, -5.528, -5.526, -5.494, -5.458, -5.401, -5.346, -5.323, -5.318, -5.31, -5.303, -5.269, -5.258, -5.224]
4Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](CCO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1CPD-17409_out_converted.sdf0.11519951909728146617.3540000000003[-8.515, -8.495, -8.45, -8.394, -8.25, -8.242, -8.242, -8.231, -8.195, -8.19, -8.136, -8.135, -8.133, -8.132, -8.11, -8.1, -8.083, -8.062, -8.044, -8.012]
5CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C/CCCCCCCCCPD-8291_out_converted.sdf0.02840642244854512744.0479999999993[-5.549, -5.378, -5.345, -5.343, -5.342, -5.338, -5.316, -5.303, -5.239, -5.234, -5.221, -5.219, -5.203, -5.197, -5.189, -5.179, -5.154, -5.128, -5.122, -5.11]
6CC[C@@]12C=CC[N@@H+]3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32TABERSONINE_out_converted.sdf0.6388522918045115337.44300000000004[-7.382, -7.257, -7.149, -7.125, -6.921, -6.802, -6.704, -6.577, -6.554, -6.533, -6.493, -6.435, -6.302, -6.261, -6.2, -6.195, -6.152, -6.005, -5.918, -5.831]
7COc1ccc2[nH]cc(CC(=O)[O-])c2c1CPD-12020_out_converted.sdf0.7898475986164473204.20499999999996[-6.054, -6.003, -5.89, -5.835, -5.834, -5.689, -5.682, -5.653, -5.605, -5.575, -5.519, -5.493, -5.484, -5.431, -5.384, -5.326, -5.319, -5.29, -5.285, -5.238]
8O=c1cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc-2c(O)c1CPD-14998_out_converted.sdf0.25954904515767147448.3800000000001[-8.074, -8.002, -7.983, -7.918, -7.824, -7.797, -7.699, -7.654, -7.631, -7.615, -7.582, -7.56, -7.487, -7.428, -7.351, -7.348, -7.305, -7.196, -7.177, -7.112]
9C[N@@+]12CCc3cc4c(cc3[C@@H]1Cc1ccc3c(c1C2)OCO3)OCO4CPD-7846_out_converted.sdf0.6923064448492058338.3830000000001[-7.834, -7.833, -7.693, -7.554, -7.464, -7.435, -7.371, -7.163, -7.133, -7.074, -7.002, -6.989, -6.942, -6.932, -6.919, -6.878, -6.874, -6.793, -6.71, -6.641]
10C/C=C/C(=O)CCCPD-13222_out_converted.sdf0.478652459402457898.145[-4.95, -4.729, -4.712, -4.513, -4.479, -4.467, -4.438, -4.242, -4.159, -4.087, -4.057, -3.978, -3.92, -3.919, -3.849, -3.847, -3.794, -3.713, -3.673, -3.608]
11C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@@H]3C[C@H]21C11814_out_converted.sdf0.23624846457207982491.49300000000034[-9.942, -8.502, -8.39, -8.345, -8.182, -8.127, -7.986, -7.981, -7.92, -7.888, -7.838, -7.734, -7.715, -7.674, -7.66, -7.623, -7.578, -7.493, -7.483, -7.392]
12CCCC(=O)CC(=O)N[C@H]1CCOC1=OCPD-10780_out_converted.sdf0.5219184382722226213.23299999999995[-5.765, -5.744, -5.6, -5.597, -5.495, -5.495, -5.454, -5.432, -5.412, -5.409, -5.346, -5.322, -5.296, -5.279, -5.257, -5.232, -5.151, -5.14, -5.115, -5.105]
13N[C@@H](CC(=O)c1cc(O)ccc1NC=O)C(=O)OC05648_out_converted.sdf0.31871820239315035252.226[-6.244, -6.222, -6.216, -6.173, -6.172, -6.156, -6.145, -6.127, -6.065, -6.049, -6.017, -5.998, -5.984, -5.981, -5.975, -5.97, -5.955, -5.945, -5.937, -5.799]
14CC/C=C/C[C@H]1C(=O)CC[C@@H]1CC(=O)[O-]CPD-734_out_converted.sdf0.6364643421251337209.26499999999996[-5.805, -5.637, -5.568, -5.554, -5.399, -5.348, -5.173, -5.171, -5.16, -5.14, -5.127, -5.055, -5.046, -5.008, -4.986, -4.912, -4.906, -4.879, -4.868, -4.866]
15CC[C@H]1O[C@@H]1C/C=C\C/C=C/CCCCCCCC(=O)[O-]CPD-13091_out_converted.sdf0.29637609869058773293.42699999999996[-5.332, -4.956, -4.906, -4.894, -4.883, -4.853, -4.851, -4.824, -4.802, -4.684, -4.657, -4.639, -4.6, -4.597, -4.586, -4.551, -4.549, -4.541, -4.534, -4.498]
16CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CO)CCC(C)=C[C@@H]3O[C@H]1[C@]21CO1CPD-18410_out_converted.sdf0.47645272838900715308.374[-6.562, -6.553, -6.51, -6.506, -6.451, -6.438, -6.232, -6.187, -6.161, -6.136, -6.087, -6.057, -6.034, -5.939, -5.935, -5.931, -5.857, -5.849, -5.441]
17CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1OCPD-4203_out_converted.sdf0.2580025572915977492.29800000000023[-8.343, -8.057, -7.834, -7.822, -7.748, -7.733, -7.725, -7.692, -7.682, -7.672, -7.578, -7.495, -7.449, -7.402, -7.317, -7.313, -7.306, -7.253, -7.24, -7.188]
18CCO[P@](=O)(NC(C)C)Oc1ccc(SC)c(C)c1CPD-22348_out_converted.sdf0.6028623052666204303.36400000000003[-6.031, -5.866, -5.862, -5.828, -5.823, -5.786, -5.77, -5.613, -5.576, -5.565, -5.525, -5.493, -5.449, -5.439, -5.436, -5.417, -5.398, -5.393, -5.26, -5.234]
19N#CCc1ccccc1PHENYLACETONITRILE_out_converted.sdf0.5493761204967549117.15099999999995[-6.24, -5.675, -4.948, -4.898, -4.702, -4.699, -4.63, -4.626, -4.618, -4.504, -4.485, -4.482, -4.434, -4.409, -4.396, -4.351, -4.28, -4.175, -4.169]
20CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O5-METHYLTHIOADENOSINE_out_converted.sdf0.6862122702772869297.34000000000003[-6.696, -6.516, -6.424, -6.409, -6.402, -6.382, -6.344, -6.223, -6.212, -6.191, -6.191, -6.152, -6.118, -6.114, -6.103, -6.09, -6.082, -6.062, -6.017, -5.917]
21[NH3+][C@@H](CC(/C=C(\O)C(=O)[O-])=C\C=O)C(=O)[O-]CPD-253_out_converted.sdf0.20520787025712098228.17999999999995[-5.595, -5.563, -5.489, -5.433, -5.413, -5.388, -5.27, -5.254, -5.253, -5.248, -5.232, -5.227, -5.209, -5.166, -5.15, -5.072, -5.063, -5.053, -5.05, -4.955]
22[NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)[O-]CPD-11428_out_converted.sdf0.806224248311334273.288[-6.803, -6.802, -6.775, -6.679, -6.528, -6.515, -6.383, -6.365, -6.295, -6.232, -6.214, -6.196, -6.158, -6.085, -5.991, -5.969, -5.851, -5.85, -5.82, -5.774]
23C[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1OCPD-13946_out_converted.sdf0.5601814628788006372.5020000000001[-5.615, -5.525, -5.411, -5.389, -5.251, -5.212, -5.177, -5.09, -5.034, -4.921, -4.724, -4.589, -4.502, -4.492, -4.43, -4.413, -4.365, -4.362, -4.342, -4.329]
24COC1=C(O)C(=O)C(C)=C(C/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)C1=OC05805_out_converted.sdf0.1301626348527264576.8620000000004[-6.855, -6.579, -6.537, -6.398, -6.39, -6.382, -6.367, -6.343, -6.333, -6.321, -6.318, -6.295, -6.289, -6.285, -6.282, -6.266, -6.239, -6.238, -6.228, -6.21]
25[NH3+][C@@H](CC[NH2+][C@@H](CC[N@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]CPD-463_out_converted.sdf0.36163701749758487303.31500000000005[-6.294, -6.251, -6.172, -6.04, -6.034, -5.992, -5.973, -5.962, -5.934, -5.855, -5.828, -5.812, -5.779, -5.763, -5.749, -5.716, -5.696, -5.696, -5.675, -5.672]
26CC[C@@H](C)C(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)[C@H](C)CC)[C@@H]1OC(=O)CCCCC(C)CCPD-20296_out_converted.sdf0.08403850922953875636.732[-7.635, -7.387, -7.381, -7.369, -7.307, -7.261, -7.258, -7.195, -7.162, -7.025, -7.005, -7.001, -6.915, -6.863, -6.823, -6.775, -6.742, -6.721, -6.72, -6.651]
27NC(=O)N/C=C/C(=O)OC20254_out_converted.sdf0.42930087579873466130.10299999999998[-5.276, -5.259, -4.872, -4.743, -4.605, -4.586, -4.533, -4.53, -4.524, -4.467, -4.43, -4.414, -4.24, -4.226, -4.223, -4.196, -4.187, -4.166, -4.143, -4.11]
28Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OCPD-11932_out_converted.sdf0.050540007110069965990.3010000000003[-10.01, -9.938, -9.906, -9.867, -9.796, -9.717, -9.608, -9.594, -9.592, -9.581, -9.568, -9.54, -9.527, -9.504, -9.496, -9.491, -9.413, -9.373, -9.367, -9.335]
29[NH3+]CCC[NH2+]CCC[NH3+]NORSPERMIDINE_out_converted.sdf0.32045533826223815134.247[-4.695, -4.658, -4.434, -4.358, -4.092, -4.062, -4.041, -3.989, -3.965, -3.912, -3.828, -3.768, -3.682, -3.651, -3.616, -3.61, -3.516, -3.442, -3.422, -3.412]
30C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)CC[C@@H]12CPD-9410_out_converted.sdf0.3625120259339125232.32299999999992[-4.578, -4.346, -4.337, -4.326, -4.321, -4.309, -4.285, -4.196, -4.172, -4.122, -4.112, -4.107, -4.005, -3.921, -3.869, -3.855, -3.845, -3.811, -3.747, -3.72]
31Cc1ccc(O)c(C(=O)[O-])c1CPD-10664_out_converted.sdf0.6171390489208295151.141[-6.565, -5.819, -5.698, -5.614, -5.531, -5.359, -5.293, -5.287, -5.208, -5.174, -5.148, -5.1, -5.092, -4.884, -4.863, -4.857, -4.844, -4.738, -4.646, -4.595]
32O=C([O-])[C@H](O)Cc1ccc(O)cc1CPD-2222_out_converted.sdf0.6293081924045207181.167[-6.092, -6.084, -5.884, -5.699, -5.634, -5.626, -5.601, -5.562, -5.558, -5.479, -5.351, -5.338, -5.324, -5.313, -5.263, -5.25, -5.163, -5.115, -5.084, -5.051]
33C/C=C(\C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)CCPD-7191_out_converted.sdf0.4667594641867582428.70100000000025[-7.206, -7.125, -6.793, -6.779, -6.676, -6.592, -6.583, -6.479, -6.467, -6.464, -6.438, -6.437, -6.404, -6.254, -6.193, -6.18, -6.174, -6.107, -6.096, -6.014]
34COc1ccc([C@H](OC(C)=O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C=O)c1OCCPD-14832_out_converted.sdf0.45928030613927134457.4790000000003[-6.373, -6.009, -5.997, -5.887, -5.847, -5.84, -5.799, -5.783, -5.747, -5.73, -5.652, -5.64, -5.604, -5.577, -5.576, -5.563, -5.539, -5.487, -5.433, -5.329]
35C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12CC21782_out_converted.sdf0.3966396296422658476.7420000000003[-7.514, -7.26, -7.241, -7.158, -7.012, -6.977, -6.941, -6.894, -6.765, -6.708, -6.704, -6.663, -6.639, -6.628, -6.581, -6.577, -6.526, -6.516, -6.513, -6.469]
36COc1cc(/C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE_out_converted.sdf0.18079750113077345592.5500000000003[-7.848, -7.826, -7.757, -7.577, -7.552, -7.528, -7.505, -7.502, -7.479, -7.451, -7.432, -7.419, -7.419, -7.392, -7.381, -7.373, -7.363, -7.348, -7.345, -7.342]
37O=C/C=C/c1ccccc1CINNAMALDEHYDE_out_converted.sdf0.4433687822838736132.16199999999998[-6.442, -6.396, -5.583, -5.238, -5.222, -5.221, -5.187, -5.142, -5.011, -5.003, -4.684, -4.632, -4.63, -4.5, -4.483, -4.454, -4.416, -4.372, -4.271, -4.222]
38CC1=C(C/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)C(=O)[O-])C(=O)c2ccccc2C1=OCPD-21313_out_converted.sdf0.25161092846611904473.63300000000027[-6.376, -6.251, -6.236, -6.218, -6.197, -6.197, -6.175, -6.167, -6.086, -6.06, -6.049, -5.976, -5.961, -5.926, -5.895, -5.889, -5.887, -5.874, -5.848, -5.802]
39COc1cc(O)cc(C/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c1OCPD-9870_out_converted.sdf0.0694888993677907753.2089999999998[-5.569, -5.405, -5.379, -5.325, -5.32, -5.32, -5.314, -5.301, -5.3, -5.294, -5.277, -5.265, -5.257, -5.252, -5.239, -5.206, -5.185, -5.177, -5.166, -5.11]
40CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H](C)C(=O)[C@@H]1OCPD-10750_out_converted.sdf0.16964156432842062587.3240000000002[-9.234, -8.697, -8.678, -8.652, -8.393, -8.391, -8.337, -8.281, -8.272, -8.249, -8.244, -8.218, -8.214, -8.211, -8.211, -8.188, -8.172, -8.161, -8.118, -8.053]
41CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1C/C=C/CCCC(=O)[O-]5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O_out_converted.sdf0.41340849741699776351.46300000000014[-6.606, -6.453, -6.351, -6.28, -6.192, -6.085, -6.081, -6.051, -6.051, -6.042, -6.024, -5.866, -5.806, -5.772, -5.741, -5.73, -5.711, -5.606, -5.601, -5.538]
42CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)[O-])[C@H](O)[C@@H](CO)O[C@@H]1OCPD-15184_out_converted.sdf0.29852490189866604363.343[-6.786, -6.765, -6.628, -6.602, -6.484, -6.433, -6.404, -6.394, -6.362, -6.358, -6.326, -6.295, -6.278, -6.266, -6.255, -6.252, -6.229, -6.224, -6.168, -6.04]
43Nc1c(O)cccc1C(=O)CC(=O)C(=O)[O-]CPD-11552_out_converted.sdf0.21836587338720306222.17599999999993[-5.96, -5.918, -5.837, -5.835, -5.784, -5.746, -5.679, -5.671, -5.666, -5.66, -5.643, -5.596, -5.581, -5.577, -5.534, -5.524, -5.494, -5.489, -5.473, -5.388]
44[NH3+]CCc1c[nH]c2ccc(O)cc12SEROTONIN_out_converted.sdf0.6195374237647626177.22699999999998[-6.288, -5.833, -5.744, -5.568, -5.56, -5.481, -5.392, -5.363, -5.307, -5.251, -5.207, -5.193, -5.19, -5.12, -5.08, -5.075, -5.012, -5.0, -4.996, -4.961]
45[NH3+][C@@H](CSCO)C(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1OCPD-20111_out_converted.sdf0.16858738357784042427.4080000000002[-7.069, -6.974, -6.868, -6.523, -6.516, -6.432, -6.422, -6.391, -6.381, -6.337, -6.298, -6.288, -6.236, -6.235, -6.217, -6.212, -6.208, -6.105, -6.093, -6.013]
46CCCCCC/C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-19158_out_converted.sdf0.0289386216155997041013.8910000000003[-7.746, -7.679, -7.544, -7.492, -7.46, -7.448, -7.445, -7.436, -7.401, -7.393, -7.288, -7.286, -7.283, -7.27, -7.27, -7.223, -7.198, -7.145, -7.128, -7.111]
47O=C/C=C/ClC06613_out_converted.sdf0.3459573479933353390.50900000000001[-3.575, -3.403, -3.357, -3.329, -3.298, -3.286, -3.274, -3.27, -3.267, -3.257, -3.246, -3.149, -3.116, -3.114, -3.107, -3.07, -3.046, -2.999, -2.84, -2.819]
48CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16330_out_converted.sdf0.023479660955515131057.9440000000004[-7.636, -7.635, -7.6, -7.486, -7.435, -7.369, -7.366, -7.355, -7.346, -7.34, -7.325, -7.319, -7.263, -7.239, -7.234, -7.233, -7.226, -7.216, -7.169, -7.139]
49O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12CPD-12724_out_converted.sdf0.5910546660911952270.24[-7.902, -7.874, -7.645, -7.641, -7.392, -7.315, -7.315, -7.147, -7.134, -7.078, -7.021, -7.005, -6.996, -6.948, -6.855, -6.854, -6.753, -6.657, -6.646, -6.62]
50C=C1C=C[C@@H](C(C)C)CC1CPD-8768_out_converted.sdf0.5191194593010068136.23799999999997[-6.887, -6.125, -5.847, -5.648, -5.393, -5.218, -5.172, -4.992, -4.992, -4.885, -4.868, -4.851, -4.839, -4.812, -4.802, -4.637, -4.629, -4.61, -4.41, -4.387]
51C=C1CCCC(C)(C)[C@]12CC=C(C)CC2CPD-8241_out_converted.sdf0.49379397116322926204.35699999999994[-5.45, -5.424, -5.354, -5.352, -5.329, -5.326, -5.266, -5.245, -5.174, -5.095, -5.06, -4.999, -4.943, -4.929, -4.919, -4.881, -4.821, -4.79, -4.691, -4.678]
52Cc1nc(C(=O)[O-])sc1CCO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OCPDQT-400_out_converted.sdf0.19184644363084993593.3840000000002[-8.823, -8.688, -8.621, -8.606, -8.531, -8.501, -8.484, -8.407, -8.328, -8.312, -8.269, -8.265, -8.245, -8.238, -8.215, -8.207, -8.199, -8.138, -8.127, -8.125]
53CCCCCCCC/C=C/CCCCCCCC(N)=OCPD6666-1_out_converted.sdf0.3119992998843297281.4839999999999[-5.169, -5.116, -5.045, -5.035, -5.033, -5.008, -4.994, -4.975, -4.91, -4.897, -4.894, -4.882, -4.88, -4.877, -4.826, -4.813, -4.787, -4.786, -4.736, -4.718]
54Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1C16619_out_converted.sdf0.27630420276984197379.291[-7.595, -7.582, -7.544, -7.503, -7.421, -7.416, -7.289, -7.279, -7.277, -7.068, -7.058, -6.979, -6.954, -6.93, -6.848, -6.833, -6.732, -6.714, -6.664, -6.649]
55C=OFORMALDEHYDE_out_converted.sdf0.3606244583419022730.026[-1.749, -1.671, -1.66, -1.529, -1.528, -1.499, -1.468, -1.466, -1.453, -1.434, -1.428, -1.399, -1.395, -1.39, -1.386, -1.35, -1.332, -1.312, -1.297, -1.258]
56Cn1c(=O)c2c(ncn2C)n(C)c1=O1-3-7-TRIMETHYLXANTHINE_out_converted.sdf0.5384628262372215194.194[-5.573, -5.46, -5.443, -5.362, -5.278, -5.276, -5.186, -5.177, -5.161, -5.115, -5.083, -5.079, -5.074, -5.04, -5.023, -5.009, -4.989, -4.969, -4.967, -4.965]
57COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1CPD-14948_out_converted.sdf0.6768622802504395330.29200000000003[-7.339, -7.305, -7.172, -7.135, -7.068, -7.058, -7.04, -7.018, -6.984, -6.935, -6.934, -6.911, -6.837, -6.797, -6.727, -6.674, -6.643, -6.574, -6.527, -6.448]
58CC(=O)C[NH3+]AMINO-ACETONE_out_converted.sdf0.4176760571402448674.103[-3.534, -3.461, -3.431, -3.399, -3.357, -3.355, -3.339, -3.3, -3.285, -3.265, -3.213, -3.19, -3.17, -3.156, -3.104, -3.101, -3.08, -3.068, -3.025, -2.925]
59[NH3+][C@@H](CNC(=O)/C=C/C(=O)[O-])C(=O)[O-]CPD0-1237_out_converted.sdf0.42794430330370836201.15799999999996[-5.737, -5.734, -5.571, -5.551, -5.532, -5.526, -5.519, -5.513, -5.487, -5.398, -5.378, -5.329, -5.311, -5.212, -5.21, -5.184, -5.176, -5.17, -5.107, -5.104]
60CC[NH3+]ETHANAMINE_out_converted.sdf0.371491422331716546.092999999999996[-2.682, -2.533, -2.476, -2.427, -2.394, -2.319, -2.294, -2.243, -2.24, -2.237, -2.237, -2.215, -2.207, -2.2, -2.165, -2.09, -2.016, -2.007, -1.916, -1.849]
61CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\Cc1ccccc1O2-OCTAPRENYLPHENOL_out_converted.sdf0.11825296001838735639.0650000000004[-4.748, -4.743, -4.723, -4.712, -4.694, -4.681, -4.655, -4.655, -4.608, -4.589, -4.581, -4.576, -4.541, -4.532, -4.519, -4.51, -4.491, -4.464, -4.457, -4.411]
62CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-10279_out_converted.sdf0.0466980282843682261086.0860000000002[-7.244, -7.117, -7.113, -7.008, -6.998, -6.962, -6.815, -6.808, -6.806, -6.794, -6.779, -6.747, -6.739, -6.736, -6.731, -6.73, -6.66, -6.657, -6.629, -6.628]
63OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1OC02076_out_converted.sdf0.2748178834347858210.18200000000002[-5.574, -5.517, -5.474, -5.348, -5.243, -5.24, -5.212, -5.139, -5.01, -5.002, -4.983, -4.965, -4.891, -4.889, -4.888, -4.885, -4.868, -4.859, -4.847, -4.76]
64C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(CO)CCC[C@]23C)C1CPD-8726_out_converted.sdf0.6996927387979982288.475[-6.73, -6.228, -6.197, -6.034, -5.991, -5.932, -5.851, -5.835, -5.82, -5.801, -5.774, -5.687, -5.674, -5.624, -5.6, -5.542, -5.533, -5.514, -5.514, -5.411]
65O=C1CCCC1CYCLOPENTANONE_out_converted.sdf0.429680103284084284.11800000000001[-4.779, -4.744, -4.561, -4.558, -4.323, -4.315, -4.165, -4.002, -3.983, -3.886, -3.827, -3.826, -3.768, -3.704, -3.649, -3.6, -3.598, -3.575, -3.561, -3.379]
66C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)C[C@H](O)C(=O)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1OCPD-15060_out_converted.sdf0.4967502829641694446.62800000000027[-7.756, -7.4, -7.324, -7.254, -7.193, -7.172, -7.076, -7.069, -7.058, -7.045, -7.039, -7.023, -7.008, -7.001, -6.983, -6.982, -6.959, -6.947, -6.939, -6.862]
67COc1cc(/C=N\N=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1OCPD-17573_out_converted.sdf0.5811679305506696360.3660000000001[-6.895, -6.877, -6.873, -6.869, -6.814, -6.755, -6.754, -6.731, -6.714, -6.68, -6.676, -6.581, -6.558, -6.556, -6.535, -6.529, -6.529, -6.529, -6.458, -6.422]
68O=CN[C@@H](CCC(=O)[O-])C(=O)[O-]CPD-600_out_converted.sdf0.41679731517311897173.124[-4.787, -4.742, -4.695, -4.64, -4.602, -4.587, -4.584, -4.555, -4.493, -4.427, -4.424, -4.419, -4.405, -4.403, -4.387, -4.331, -4.288, -4.268, -4.263, -4.24]
69CCCCCCCCCCCCCCCC[n+]1ccccc1CPD-20888_out_converted.sdf0.2586149443943418304.5419999999999[-5.216, -4.988, -4.938, -4.841, -4.764, -4.739, -4.672, -4.671, -4.6, -4.58, -4.576, -4.562, -4.555, -4.551, -4.494, -4.478, -4.473, -4.444, -4.374, -4.355]
70OC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2[C@@H]1OCPD-19726_out_converted.sdf0.4432448049617228304.254[-7.957, -7.667, -7.624, -7.478, -7.336, -7.288, -7.2, -7.154, -7.124, -7.03, -7.02, -6.937, -6.927, -6.926, -6.854, -6.846, -6.826, -6.762, -6.729, -6.698]
71C=C[C@@](C)(/C=C\[C@H](C)CC/C=C(\C)CC[C@H](C)C(=C)C)CC/C=C(\C)CC[C@H](C)C(=C)CCPD-14262_out_converted.sdf0.19799518794584148438.78400000000033[-5.173, -5.129, -5.125, -5.123, -5.12, -5.117, -5.006, -4.977, -4.964, -4.943, -4.931, -4.925, -4.906, -4.867, -4.838, -4.835, -4.832, -4.829, -4.806, -4.783]
72COc1cc(/C=C/C(=O)/C=C(O)/C=C\c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1OCPD-6624_out_converted.sdf0.07039782381412403692.6670000000004[-8.707, -8.694, -8.541, -8.519, -8.369, -8.354, -8.345, -8.316, -8.293, -8.286, -8.285, -8.266, -8.229, -8.221, -8.196, -8.189, -8.156, -8.136, -8.115, -8.014]
73OCC(Cl)(Cl)ClCPD-9673_out_converted.sdf0.5156043099150647149.404[-3.966, -3.957, -3.943, -3.76, -3.758, -3.741, -3.487, -3.483, -3.428, -3.354, -3.343, -3.321, -3.32, -3.287, -3.267, -3.253, -3.25, -3.231, -3.214, -3.209]
74CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C=C(\C)CC/C=C(\C)CCC=C(C)CSQUALENE_out_converted.sdf0.18587042896018605410.73000000000025[-5.233, -5.176, -5.127, -5.076, -5.071, -4.988, -4.96, -4.926, -4.919, -4.916, -4.913, -4.91, -4.908, -4.888, -4.869, -4.856, -4.848, -4.824, -4.818, -4.779]
75C=C(C)[C@H]1CC=C(C=O)CC1CPD-1084_out_converted.sdf0.43632859417527453150.22099999999995[-6.228, -5.564, -5.407, -5.186, -5.185, -5.109, -5.024, -4.995, -4.897, -4.827, -4.765, -4.579, -4.558, -4.531, -4.531, -4.433, -4.431, -4.415, -4.308, -3.087]
76COc1cc(CC=O)ccc1OC05581_out_converted.sdf0.6847672896028439166.176[-5.363, -5.338, -5.335, -5.304, -5.232, -5.023, -4.928, -4.837, -4.801, -4.786, -4.704, -4.677, -4.675, -4.665, -4.664, -4.656, -4.472, -4.456, -4.431, -4.372]
77O=C(O)[C@@H]1C[C@@H](O)CN1C01157_out_converted.sdf0.4175451335960042131.131[-5.222, -5.102, -5.084, -5.08, -4.97, -4.945, -4.879, -4.725, -4.587, -4.556, -4.545, -4.49, -4.472, -4.463, -4.459, -4.454, -4.399, -4.35, -4.349, -4.322]
78O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)cc3oc(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc2-3)[C@H](O)[C@@H](O)[C@@H]1OCPD-7141_out_converted.sdf0.029954665792145466841.7040000000007[-10.03, -10.022, -10.02, -9.98, -9.88, -9.871, -9.747, -9.68, -9.664, -9.661, -9.604, -9.59, -9.543, -9.541, -9.499, -9.489, -9.481, -9.436, -9.406, -9.33]
79Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1NOCPD-10449_out_converted.sdf0.27493105128313894375.29[-6.948, -6.916, -6.872, -6.766, -6.755, -6.74, -6.709, -6.636, -6.593, -6.571, -6.569, -6.565, -6.351, -6.307, -6.289, -6.199, -6.181, -6.065, -6.043, -5.936]
80Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1CDP-ETHANOLAMINE_out_converted.sdf0.26286296419498667445.23800000000017[-7.1, -7.096, -7.071, -7.022, -6.858, -6.845, -6.839, -6.794, -6.733, -6.733, -6.677, -6.673, -6.647, -6.634, -6.601, -6.57, -6.567, -6.528, -6.469, -6.409]
81CC(=O)CSCCS(=O)(=O)[O-]2-OXOPROPYL-COM_out_converted.sdf0.4525148651810483197.25699999999998[-4.25, -4.247, -4.209, -4.157, -4.139, -4.068, -4.066, -4.047, -4.042, -4.03, -4.027, -4.019, -4.012, -3.992, -3.99, -3.967, -3.944, -3.938, -3.923, -3.921]
82O=C([O-])[C@@H](O)CS(=O)(=O)[O-]CPD-367_out_converted.sdf0.4395376548015031168.12599999999998[-4.6, -4.509, -4.46, -4.426, -4.386, -4.347, -4.326, -4.274, -4.265, -4.229, -4.215, -4.2, -4.186, -4.185, -4.146, -4.103, -4.092, -4.073, -4.066, -4.065]
83O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1CPD-3724_out_converted.sdf0.4658768727043418322.166[-7.055, -7.013, -6.79, -6.745, -6.625, -6.597, -6.571, -6.522, -6.358, -6.354, -6.308, -6.294, -6.292, -6.234, -6.16, -6.135, -6.121, -6.048, -6.001, -5.992]
84COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)cc3)c1)[N@@H+](C)CC2BERBAMUNINE_out_converted.sdf0.2136918818022325598.7400000000002[-9.521, -9.472, -9.472, -9.337, -9.276, -9.23, -9.229, -9.078, -9.065, -9.036, -9.028, -8.999, -8.97, -8.967, -8.953, -8.931, -8.902, -8.77, -8.747, -8.707]
85COC(C)=OMETHYL-ACETATE_out_converted.sdf0.3829665907325140574.079[-3.489, -3.36, -3.31, -3.259, -3.259, -3.241, -3.223, -3.187, -3.171, -3.17, -3.104, -3.086, -3.08, -3.071, -2.967, -2.95, -2.934, -2.91, -2.893, -2.889]
86C[C@@H](O)C[NH3+]1-AMINO-PROPAN-2-OL_out_converted.sdf0.3966276088948937476.119[-3.658, -3.606, -3.591, -3.518, -3.444, -3.374, -3.35, -3.321, -3.316, -3.311, -3.276, -3.261, -3.243, -3.24, -3.14, -3.122, -3.113, -3.111, -3.088, -3.064]
87O=C([O-])CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]N2-SUCCINYLGLUTAMATE_out_converted.sdf0.4500904803784694244.17899999999995[-5.905, -5.837, -5.802, -5.762, -5.748, -5.686, -5.65, -5.632, -5.626, -5.604, -5.597, -5.589, -5.579, -5.573, -5.552, -5.517, -5.457, -5.449, -5.408]
88C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-18797_out_converted.sdf0.801973405237115375.5730000000002[-7.109, -7.056, -6.756, -6.694, -6.623, -6.529, -6.483, -6.396, -6.279, -6.247, -6.214, -6.195, -6.174, -6.174, -6.15, -6.132, -6.118, -6.055, -6.043, -6.013]
89COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)ccc3O)cc1)[N@H+](C)CC2CPD-8925_out_converted.sdf0.2136918818022325598.7400000000001[-10.048, -9.871, -9.758, -9.702, -9.523, -9.422, -9.422, -9.361, -9.339, -9.272, -9.236, -9.04, -9.011, -8.976, -8.926, -8.92, -8.895, -8.85, -8.849, -8.784]
90COC(=O)/C=C\C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C\C(=O)[O-]CPD-7972_out_converted.sdf0.31185922967328983393.50300000000016[-5.359, -5.219, -5.182, -5.154, -5.105, -5.034, -5.025, -5.006, -4.983, -4.949, -4.914, -4.897, -4.857, -4.83, -4.821, -4.803, -4.781, -4.781, -4.78, -4.765]
91CCCCC/C=C/C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)CCPD-8158_out_converted.sdf0.02011712112784417758.075[-5.296, -5.227, -5.205, -5.126, -5.109, -5.097, -5.094, -5.089, -5.08, -5.076, -5.051, -5.036, -5.02, -5.014, -4.986, -4.981, -4.971, -4.952, -4.937, -4.93]
92C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21STRICTOSIDINE_out_converted.sdf0.201298645432531531.5820000000003[-8.25, -8.147, -8.061, -8.049, -7.983, -7.837, -7.824, -7.814, -7.731, -7.724, -7.712, -7.619, -7.538, -7.533, -7.512, -7.509, -7.503, -7.493, -7.479, -7.356]
93O=P([O-])([O-])OC[C@H](O)[P@](=O)([O-])OCPD-12969_out_converted.sdf0.46560107165725806219.00199999999998[-5.582, -5.572, -5.389, -5.299, -5.284, -5.076, -4.919, -4.813, -4.81, -4.796, -4.792, -4.79, -4.725, -4.718, -4.696, -4.683, -4.669, -4.668, -4.662, -4.646]
94O=C1O[C@H]([C@@H](O)CO)C(=O)[C@H]1OCPD-329_out_converted.sdf0.3097860643263951176.124[-5.47, -5.181, -5.169, -5.072, -5.018, -5.015, -4.98, -4.967, -4.958, -4.936, -4.929, -4.903, -4.901, -4.863, -4.852, -4.839, -4.807, -4.79, -4.775, -4.745]
95CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3CPD-4184_out_converted.sdf0.4670479560468723400.6910000000002[-7.027, -6.896, -6.859, -6.747, -6.746, -6.743, -6.651, -6.619, -6.617, -6.538, -6.529, -6.505, -6.494, -6.458, -6.437, -6.364, -6.343, -6.336, -6.309, -6.28]
96C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]3OCPD1F-136_out_converted.sdf0.7564456403012709317.449[-7.208, -7.046, -7.027, -6.98, -6.936, -6.889, -6.76, -6.413, -6.386, -6.33, -6.329, -6.214, -6.17, -6.046, -5.979, -5.975, -5.838, -5.723, -5.59, -5.568]
97[NH3+]CC[P@](=O)([O-])OCPD-1106_out_converted.sdf0.4093059327984019125.06399999999998[-4.099, -3.901, -3.788, -3.767, -3.702, -3.64, -3.638, -3.621, -3.604, -3.598, -3.519, -3.5, -3.462, -3.449, -3.419, -3.416, -3.307, -3.291, -3.288, -3.243]
98OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC05399_out_converted.sdf0.20298039946724655344.313[-5.927, -5.843, -5.778, -5.769, -5.764, -5.753, -5.725, -5.709, -5.709, -5.705, -5.688, -5.668, -5.667, -5.641, -5.64, -5.629, -5.605, -5.573, -5.566, -5.492]
99CCCCCCCC/C=C\C/C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC21937_out_converted.sdf0.0241390371029974741058.0320000000004[-7.116, -7.062, -6.844, -6.821, -6.785, -6.777, -6.706, -6.654, -6.648, -6.635, -6.632, -6.631, -6.584, -6.569, -6.554, -6.541, -6.5, -6.495, -6.482, -6.459]
100CC1=C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3CPD-11534_out_converted.sdf0.4761092204967885272.47599999999994[-7.072, -6.846, -6.828, -6.827, -6.578, -6.523, -6.371, -6.314, -6.205, -6.14, -6.012, -5.911, -5.7, -5.698, -5.698, -5.671, -5.645, -5.636, -5.597, -5.498]
101O=C([O-])Cc1ccc(O)c(O)c1CPD-782_out_converted.sdf0.5755916860115026167.14[-6.468, -6.232, -5.767, -5.733, -5.707, -5.568, -5.52, -5.486, -5.412, -5.332, -5.133, -5.128, -5.093, -5.074, -5.014, -5.002, -4.881, -4.776, -4.716]
102CCCCCC/C=C/C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15678_out_converted.sdf0.029818371816606543943.7560000000002[-7.84, -7.831, -7.755, -7.712, -7.692, -7.639, -7.502, -7.402, -7.386, -7.365, -7.347, -7.326, -7.326, -7.326, -7.315, -7.315, -7.295, -7.29, -7.267, -7.255]
103NC(=O)NC[C@@H](F)C(=O)OC16631_out_converted.sdf0.4852225486160303150.109[-5.388, -5.379, -5.28, -5.264, -5.186, -4.924, -4.891, -4.868, -4.856, -4.802, -4.797, -4.708, -4.671, -4.603, -4.543, -4.519, -4.498, -4.481, -4.436, -4.33]
104OCCCCCCCCCCCCCCCCOCPD-17642_out_converted.sdf0.4265069070010457258.4459999999999[-4.556, -4.513, -4.503, -4.46, -4.353, -4.335, -4.32, -4.319, -4.313, -4.307, -4.3, -4.263, -4.251, -4.236, -4.222, -4.208, -4.187, -4.176, -4.161, -4.092]
105C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCNc3c(NC(=O)CC[C@H]([NH3+])C(=O)[O-])cc4cc(O)c(O)cc4[n+]32)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=OCPD-12096_out_converted.sdf0.0046111388313985571365.4239999999998[-6.744, -6.67, -6.668, -6.59, -6.501, -6.359, -6.356, -6.317, -6.315, -6.314, -6.292, -6.291, -6.289, -6.28, -6.19, -6.155, -6.141, -6.131, -6.094, -6.059]
106CSCC[C@](O)(CC(=O)[O-])C(=O)[O-]2-2-METHYLTHIOETHYLMALIC-ACID_out_converted.sdf0.5095723029173368206.21899999999997[-4.621, -4.567, -4.515, -4.499, -4.46, -4.43, -4.406, -4.396, -4.381, -4.346, -4.341, -4.325, -4.3, -4.245, -4.201, -4.189, -4.185, -4.144, -4.132, -4.106]
107Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c1[nH]c(=O)[nH]c(=O)c1N2Flavodoxins-Semiquinones_out_converted.sdf0.24591904700352735456.3480000000002[-7.746, -7.699, -7.593, -7.576, -7.564, -7.33, -7.319, -7.312, -7.289, -7.242, -7.234, -7.177, -7.172, -7.155, -7.08, -7.059, -7.027, -7.013, -6.955, -6.914]
108CCCCOBUTANOL_out_converted.sdf0.512821798713514574.12299999999999[-4.041, -3.957, -3.799, -3.695, -3.576, -3.566, -3.551, -3.539, -3.504, -3.472, -3.446, -3.384, -3.376, -3.287, -3.247, -3.216, -3.183, -3.183, -3.114, -3.052]
109C=C1[C@@H](OC(C)=O)CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@H]12)C3(C)CTAXA-42011-DIEN-5-ALPHA-YL-ACETATE_out_converted.sdf0.4466133611737383330.51200000000006[-5.518, -5.42, -4.954, -4.935, -4.923, -4.918, -4.891, -4.866, -4.858, -4.8, -4.772, -4.753, -4.738, -4.537, -4.534, -4.512, -4.451, -4.439, -4.417, -4.316]
110C=C1[C@@H]2CC[C@]3(C2)[C@H](C)CC[C@@H]3C1(C)CCPD-13069_out_converted.sdf0.5125130456348208204.35699999999997[-5.715, -5.651, -5.631, -5.55, -5.542, -5.526, -5.442, -5.42, -5.413, -5.388, -5.382, -5.329, -5.281, -5.276, -5.258, -5.15, -5.126, -5.031, -5.002, -4.874]
111OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1OMALTOTETRAOSE_out_converted.sdf0.10283591261290713666.5790000000005[-7.859, -7.783, -7.431, -7.366, -7.33, -7.227, -7.221, -7.194, -7.118, -7.076, -7.076, -7.048, -7.005, -6.98, -6.953, -6.918, -6.868, -6.825, -6.823, -6.797]
112Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1CMP_out_converted.sdf0.4660271198073763321.182[-7.465, -7.282, -7.225, -7.195, -7.176, -7.13, -7.127, -7.087, -6.974, -6.932, -6.924, -6.83, -6.809, -6.793, -6.756, -6.608, -6.564, -6.535, -6.504, -6.307]
113Cn1c(=O)[nH]c2nc[nH]c2c1=OCPD-9025_out_converted.sdf0.5233953855323817166.14[-6.819, -6.183, -5.567, -5.423, -5.317, -5.313, -5.234, -5.21, -5.203, -5.151, -5.126, -5.091, -5.051, -5.021, -5.017, -5.009, -4.981, -4.914, -4.897, -4.885]
114CC1=C(O)C2=C(COC2=O)[C@@](C)(C/C=C(\C)CC/C=C(/C)CC[C@@H]2OC2(C)C)C1=OCPD-17325_out_converted.sdf0.3320903580860838414.5420000000002[-7.421, -7.319, -7.078, -7.039, -7.034, -6.968, -6.964, -6.876, -6.867, -6.835, -6.775, -6.758, -6.749, -6.694, -6.651, -6.598, -6.595, -6.589, -6.573, -6.429]
115O=c1oc2c(O)cccc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-14434_out_converted.sdf0.428514838683191340.284[-8.307, -7.973, -7.842, -7.813, -7.753, -7.692, -7.68, -7.592, -7.547, -7.513, -7.411, -7.4, -7.358, -7.247, -7.234, -7.232, -7.226, -7.192, -7.146, -7.019]
116C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C3-OXO-DELTA46-CHOLYL-COA_out_converted.sdf0.06495340122533331132.0259999999996[-9.177, -9.078, -9.048, -8.983, -8.912, -8.901, -8.784, -8.782, -8.781, -8.776, -8.774, -8.761, -8.759, -8.758, -8.718, -8.684, -8.635, -8.615, -8.552, -8.492]
117CCCCCCCC/C=C\CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-19170_out_converted.sdf0.030619022847318683997.8920000000004[-7.715, -7.702, -7.581, -7.426, -7.422, -7.379, -7.358, -7.33, -7.323, -7.321, -7.314, -7.302, -7.294, -7.284, -7.256, -7.243, -7.24, -7.212, -7.17, -7.16]
118CC(C)NC(=O)CC[C@H]([NH3+])C(=O)[O-]CPD-9372_out_converted.sdf0.5052641050861649188.22699999999998[-5.294, -5.014, -4.949, -4.938, -4.854, -4.81, -4.785, -4.772, -4.737, -4.694, -4.666, -4.657, -4.646, -4.626, -4.589, -4.585, -4.508, -4.442, -4.426, -4.275]
119O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1OC00333_out_converted.sdf0.298357725550275194.139[-5.532, -5.527, -5.378, -5.367, -5.335, -5.175, -5.142, -5.104, -5.101, -5.099, -5.085, -5.061, -5.046, -5.04, -4.983, -4.966, -4.963, -4.922, -4.906, -4.82]
120CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12CCPD-21811_out_converted.sdf0.36499720634347693511.74500000000035[-8.109, -8.107, -8.053, -7.983, -7.854, -7.818, -7.785, -7.577, -7.559, -7.492, -7.396, -7.301, -7.229, -7.226, -7.179, -7.154, -7.112, -7.097, -7.059, -6.972]
121O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]5-DEHYDROGLUCONATE_out_converted.sdf0.3441702090271883193.13099999999997[-5.515, -5.204, -5.197, -5.162, -5.156, -5.152, -5.103, -5.053, -5.032, -5.016, -4.952, -4.946, -4.912, -4.909, -4.897, -4.887, -4.885, -4.871, -4.823, -4.784]
122[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]CPD0-2370_out_converted.sdf0.30036127381015626363.3480000000001[-6.385, -6.38, -6.297, -6.186, -6.169, -6.122, -6.065, -6.05, -6.024, -5.982, -5.965, -5.928, -5.92, -5.918, -5.755, -5.744, -5.732, -5.649, -5.636, -5.598]
123CC(=O)C1=C([O-])[C@H](Cc2c[nH]c3ccccc23)NC1=OCPD-17072_out_converted.sdf0.7914703149884614269.28000000000003[-8.437, -8.341, -8.245, -8.236, -8.17, -8.061, -7.94, -7.892, -7.769, -7.696, -7.658, -7.626, -7.624, -7.608, -7.593, -7.569, -7.559, -7.399, -7.395, -7.341]
124CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COCPD-16717_out_converted.sdf0.24760877570686504358.56300000000005[-5.156, -5.09, -4.899, -4.799, -4.7, -4.676, -4.638, -4.596, -4.49, -4.483, -4.475, -4.462, -4.45, -4.414, -4.409, -4.381, -4.369, -4.344, -4.337, -4.243]
125COc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1OCPD-15006_out_converted.sdf0.4100419549484551330.28900000000004[-7.378, -7.293, -7.196, -7.152, -7.127, -7.062, -7.022, -6.942, -6.935, -6.918, -6.917, -6.9, -6.841, -6.816, -6.747, -6.742, -6.722, -6.696, -6.686, -6.654]
126CC(=O)N[C@@H](CSCO)C(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OS-HYDROXYMETHYLMYCOTHIOL_out_converted.sdf0.1273415349234134516.5220000000002[-7.368, -7.257, -7.152, -7.144, -7.118, -7.084, -7.043, -6.737, -6.636, -6.553, -6.553, -6.499, -6.498, -6.484, -6.402, -6.394, -6.223, -6.197, -6.179, -6.05]
127CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1ON-acetyl-D-galactosamine_out_converted.sdf0.33723889506423077221.20899999999997[-5.853, -5.772, -5.735, -5.611, -5.587, -5.552, -5.545, -5.527, -5.517, -5.485, -5.485, -5.469, -5.46, -5.442, -5.422, -5.393, -5.337, -5.334, -5.306, -5.306]
128CC(C)=CCC/C(C)=C\CC/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(\C)CC/C=C(\C)CCC=C(C)CCPD1F-98_out_converted.sdf0.11972616071830673540.9200000000003[-5.99, -5.912, -5.896, -5.814, -5.805, -5.779, -5.761, -5.753, -5.752, -5.752, -5.743, -5.741, -5.739, -5.726, -5.718, -5.705, -5.696, -5.689, -5.679, -5.632]
129CSCCCCCCC[C@H]([NH3+])C(=O)[O-]CPDQT-256_out_converted.sdf0.5571804337231016219.35[-4.657, -4.62, -4.612, -4.464, -4.41, -4.384, -4.383, -4.382, -4.38, -4.364, -4.358, -4.329, -4.283, -4.275, -4.251, -4.23, -4.208, -4.161, -4.16, -4.054]
130Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1DCTP_out_converted.sdf0.35121005909287084463.12500000000017[-8.223, -8.184, -7.722, -7.713, -7.601, -7.566, -7.441, -7.423, -7.371, -7.348, -7.322, -7.263, -7.25, -7.148, -6.985, -6.971, -6.968, -6.892, -6.755, -6.716]
131CC(/C=C\C=O)=C/C=C\C=OCPD-13370_out_converted.sdf0.3450122088488595150.177[-5.064, -5.015, -4.69, -4.634, -4.535, -4.505, -4.496, -4.484, -4.481, -4.444, -4.438, -4.415, -4.401, -4.392, -4.364, -4.362, -4.311, -4.242, -4.185, -4.176]
132CCCCCc1cc2c(c(O)c1C(=O)[O-])[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2CPD-7169_out_converted.sdf0.6361450940387986357.47000000000014[-8.142, -7.991, -7.617, -7.581, -7.563, -7.399, -7.263, -7.181, -7.133, -7.088, -7.051, -6.932, -6.889, -6.886, -6.865, -6.803, -6.8, -6.798, -6.797, -6.649]
133C=C1CC[C@H](O)C/C1=C\C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12VITAMIN_D3_out_converted.sdf0.49910402699484807384.6480000000002[-7.393, -7.061, -6.922, -6.853, -6.82, -6.681, -6.679, -6.618, -6.597, -6.546, -6.51, -6.51, -6.504, -6.492, -6.43, -6.4, -6.378, -6.374, -6.371, -6.337]
134O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OINOSINE_out_converted.sdf0.4822946675996651268.229[-6.871, -6.784, -6.75, -6.741, -6.677, -6.637, -6.611, -6.561, -6.556, -6.518, -6.5, -6.449, -6.443, -6.418, -6.417, -6.385, -6.375, -6.341, -6.325, -6.21]
135CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CO[P@](=O)([O-])OP(=O)([O-])[O-]CPD-11984_out_converted.sdf0.04875869808244364856.1390000000002[-4.926, -4.9, -4.854, -4.853, -4.839, -4.829, -4.823, -4.822, -4.82, -4.819, -4.788, -4.779, -4.753, -4.702, -4.701, -4.684, -4.682, -4.679, -4.659, -4.626]
136O[C@H]1[C@H](O)[C@H](O)OC[C@H]1OD-arabinopyranose_out_converted.sdf0.3042503204978373150.13[-5.52, -5.466, -4.83, -4.567, -4.506, -4.495, -4.363, -4.335, -4.333, -4.329, -4.308, -4.294, -4.291, -4.269, -4.253, -4.251, -4.222, -4.222, -4.198, -4.157]
137O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12CPD1F-437_out_converted.sdf0.22799061830916337463.37100000000027[-8.44, -8.375, -8.361, -8.117, -8.064, -7.985, -7.938, -7.858, -7.829, -7.65, -7.611, -7.59, -7.519, -7.462, -7.399, -7.352, -7.339, -7.331, -7.305, -7.283]
138Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1GDP-TP_out_converted.sdf0.17583917649240666676.0830000000003[-8.455, -8.379, -8.379, -8.308, -8.287, -8.241, -8.232, -8.195, -8.177, -8.134, -8.094, -8.083, -8.068, -8.061, -8.011, -7.937, -7.907, -7.878, -7.836, -7.77]
139CN(C)c1ccc(N)cc1CPD0-1148_out_converted.sdf0.5900918818439251136.19799999999998[-5.868, -5.551, -5.525, -4.955, -4.942, -4.537, -4.536, -4.425, -4.418, -4.284, -4.166, -4.152, -4.149, -4.028, -4.011, -3.991, -3.989, -3.922, -3.825, -3.755]
140CNOCCPD-16759_out_converted.sdf0.422623988524532761.084[-2.955, -2.893, -2.88, -2.88, -2.849, -2.847, -2.82, -2.803, -2.76, -2.755, -2.695, -2.641, -2.635, -2.608, -2.604, -2.541, -2.514, -2.457, -2.41, -2.391]
141O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1OP(=O)([O-])[O-]INOSITOL-1456-TETRAKISPHOSPHATE_out_converted.sdf0.2968952706643552492.00800000000015[-7.263, -6.992, -6.934, -6.767, -6.764, -6.719, -6.599, -6.568, -6.406, -6.316, -6.288, -6.257, -6.187, -6.131, -6.091, -6.085, -6.024, -5.907, -5.891, -5.822]
142O=P([O-])([O-])OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12INDOLE-3-GLYCEROL-P_out_converted.sdf0.6294999861318173285.19200000000006[-7.082, -7.015, -6.735, -6.718, -6.622, -6.52, -6.482, -6.464, -6.38, -6.343, -6.342, -6.295, -6.256, -6.227, -6.159, -6.15, -6.067, -5.964, -5.952, -5.944]
143O=C1CCCC[C@H]1O2-HYDROXYCYCLOHEXAN-1-ONE_out_converted.sdf0.49731149589407814114.14399999999999[-5.795, -5.657, -5.56, -5.488, -5.445, -5.427, -5.328, -5.26, -5.226, -5.13, -5.034, -5.027, -4.961, -4.899, -4.861, -4.745, -4.628, -4.513, -4.456, -4.375]
144C=C(C(=O)OC)c1[nH]c2ccccc2c1CC[N@H+]1C=C(CC)C=CC1CPD-21545_out_converted.sdf0.6287481754998322337.44300000000015[-7.867, -7.594, -7.529, -7.485, -7.323, -7.274, -7.261, -7.125, -7.085, -7.072, -7.049, -7.003, -6.895, -6.892, -6.873, -6.775, -6.739, -6.726, -6.711, -6.653]
145C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CROTONYL-COA_out_converted.sdf0.049573632866446914831.5840000000001[-8.237, -8.209, -8.127, -7.887, -7.837, -7.798, -7.793, -7.733, -7.732, -7.698, -7.691, -7.676, -7.674, -7.646, -7.622, -7.574, -7.522, -7.506, -7.476, -7.463]
146C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)C[C@@]132CPD-13617_out_converted.sdf0.6146072667980638218.33999999999995[-6.015, -5.923, -5.9, -5.815, -5.795, -5.775, -5.761, -5.729, -5.661, -5.644, -5.617, -5.587, -5.545, -5.464, -5.403, -5.31, -5.3, -5.244, -5.228, -5.202]
147CC(=O)CC(C)(C)SCPD-21116_out_converted.sdf0.5655292876332613132.228[-4.12, -3.871, -3.424, -3.419, -3.411, -3.404, -3.376, -3.355, -3.354, -3.331, -3.31, -3.306, -3.262, -3.228, -3.221, -3.219, -3.202, -3.2, -3.184, -3.176]
148OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1OCPD-12046_out_converted.sdf0.3293435256733101150.13[-5.504, -5.357, -4.919, -4.9, -4.865, -4.832, -4.682, -4.674, -4.65, -4.598, -4.562, -4.543, -4.526, -4.49, -4.456, -4.299, -4.291, -4.226, -4.209, -4.201]
149NC(=[NH2+])NCCCC[NH3+]AGMATHINE_out_converted.sdf0.1829741844279906132.211[-5.07, -4.875, -4.689, -4.525, -4.444, -4.325, -4.267, -4.045, -4.027, -4.024, -3.977, -3.971, -3.947, -3.918, -3.918, -3.918, -3.914, -3.835, -3.732, -3.68]
150O=P([O-])([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1O[P@](=O)([O-])OP(=O)([O-])[O-]DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH_out_converted.sdf0.19169161195596413648.9420000000003[-7.779, -7.437, -7.406, -7.265, -7.16, -7.053, -7.053, -6.922, -6.718, -6.677, -6.656, -6.584, -6.531, -6.476, -6.457, -6.432, -6.423, -6.389, -6.363, -6.321]
151O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1CPD-14619_out_converted.sdf0.6309256437688173324.288[-6.864, -6.837, -6.746, -6.711, -6.703, -6.496, -6.469, -6.297, -6.193, -6.184, -6.16, -6.148, -6.144, -6.127, -6.107, -5.948, -5.944, -5.941, -5.938, -5.834]
152C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)OC17337_out_converted.sdf0.5723492862066037430.6290000000003[-8.054, -7.85, -7.441, -7.342, -7.34, -7.242, -7.238, -7.227, -7.164, -7.092, -7.08, -7.052, -7.0, -6.967, -6.951, -6.911, -6.911, -6.898, -6.835, -6.78]
153O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]CPD-11230_out_converted.sdf0.48744079376099936360.3930000000001[-9.202, -8.658, -8.562, -8.515, -8.503, -8.483, -8.424, -8.422, -8.319, -8.176, -8.12, -7.995, -7.948, -7.917, -7.829, -7.726, -7.638, -7.632, -7.626, -7.576]
154O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1DUMP_out_converted.sdf0.5581147155997511306.167[-7.728, -7.584, -7.456, -7.445, -7.292, -7.146, -6.934, -6.815, -6.656, -6.634, -6.579, -6.563, -6.558, -6.554, -6.55, -6.458, -6.352, -6.315, -6.304, -6.201]
155COC1=C[C@@]23CC[N@@H+](C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1OSALUTARIDINOL_out_converted.sdf0.6833512722274392330.40400000000005[-6.698, -6.467, -6.429, -6.332, -6.126, -6.105, -6.044, -6.025, -5.978, -5.873, -5.86, -5.818, -5.754, -5.751, -5.733, -5.699, -5.653, -5.584, -5.513, -5.487]
156COc1ccc2c(c1OC)[C@@H](O)O[C@@H]2[C@H]1c2c(cc3c(c2O)OCO3)CCN1CC21600_out_converted.sdf0.8107126814007487401.41500000000025[-7.452, -7.376, -7.32, -7.295, -7.136, -7.059, -6.946, -6.934, -6.926, -6.881, -6.763, -6.745, -6.71, -6.664, -6.587, -6.581, -6.531, -6.487, -6.467, -6.416]
157CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C(=O)[O-])[C@@H]1CC3CPD-4702_out_converted.sdf0.5952785424183769427.6490000000002[-6.606, -6.551, -6.537, -6.498, -6.494, -6.433, -6.372, -6.333, -6.305, -6.276, -6.225, -6.092, -6.089, -6.07, -6.062, -6.057, -6.019, -5.997, -5.946, -5.892]
158O=C([O-])C(=O)C[P@](=O)([O-])OCPD-235_out_converted.sdf0.34907832247881443166.025[-5.095, -4.818, -4.682, -4.665, -4.662, -4.66, -4.649, -4.532, -4.52, -4.516, -4.507, -4.498, -4.375, -4.312, -4.262, -4.262, -4.253, -4.247, -4.166, -4.091]
159CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD0-2244_out_converted.sdf0.042706652965370934933.7610000000002[-7.64, -7.499, -7.425, -7.379, -7.369, -7.361, -7.342, -7.271, -7.258, -7.251, -7.243, -7.235, -7.179, -7.165, -7.16, -7.116, -7.094, -7.089, -7.048, -7.045]
160Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c2)c2c1[C@H](O)c1ccccc1[C@H]2OCPD-12792_out_converted.sdf0.09251454282098288775.1790000000003[-11.385, -11.172, -11.055, -11.042, -10.791, -10.707, -10.568, -10.566, -10.45, -10.441, -10.336, -10.148, -10.138, -10.12, -10.051, -10.029, -10.012, -9.985, -9.95, -9.887]
161COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@H]2C(O)O)ccc1OCPD-19313_out_converted.sdf0.4880878670990729387.36400000000003[-8.008, -7.873, -7.744, -7.583, -7.147, -7.077, -6.931, -6.898, -6.875, -6.857, -6.841, -6.764, -6.755, -6.748, -6.727, -6.699, -6.63, -6.625, -6.602, -6.575]
162CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-17421_out_converted.sdf0.492351290356699450.7040000000003[-7.504, -7.299, -7.271, -7.254, -7.145, -7.115, -7.112, -7.086, -7.034, -7.026, -7.001, -6.903, -6.893, -6.868, -6.837, -6.825, -6.791, -6.703, -6.685, -6.661]
163O=C1C=C[C@](Cl)([C@@H](Cl)C(=O)[O-])O1CPD-18476_out_converted.sdf0.45007229349826794209.992[-5.271, -5.142, -5.034, -4.998, -4.931, -4.918, -4.894, -4.819, -4.811, -4.751, -4.738, -4.722, -4.72, -4.701, -4.674, -4.658, -4.636, -4.627, -4.607, -4.585]
164[NH3+]CCC[C@@H]([NH3+])CC(=O)[O-]CPD0-1032_out_converted.sdf0.42715880245599186147.198[-5.301, -4.642, -4.599, -4.586, -4.575, -4.551, -4.488, -4.37, -4.312, -4.199, -4.173, -4.138, -4.136, -4.108, -4.087, -4.067, -4.061, -3.962, -3.955, -3.951]
165C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12ANDROSTERONE_out_converted.sdf0.732972735378759290.447[-7.665, -7.46, -7.376, -7.196, -7.059, -7.032, -6.949, -6.806, -6.5, -6.492, -6.488, -6.4, -6.323, -6.305, -6.174, -6.17, -6.129, -6.125, -6.124, -6.003]
166C[C@@H](O)CC(=O)N[C@@H](CCO)C(=O)[O-]CPD-10801_out_converted.sdf0.43833222196245264204.20199999999997[-5.345, -5.108, -4.982, -4.979, -4.962, -4.936, -4.899, -4.889, -4.879, -4.876, -4.855, -4.82, -4.809, -4.803, -4.772, -4.756, -4.753, -4.726, -4.722, -4.652]
167NC(=[NH2+])NCC(=O)[O-]GUANIDOACETIC_ACID_out_converted.sdf0.24985932883627754117.10799999999999[-4.852, -4.714, -4.609, -4.557, -4.54, -4.377, -4.32, -4.165, -4.124, -4.052, -4.047, -4.025, -4.007, -3.991, -3.987, -3.987, -3.957, -3.923, -3.869, 0.098]
168CC[C@](C)(O)C#N2-Hydroxy-2-methylbutyronitriles_out_converted.sdf0.4908718497390155499.13299999999998[-4.122, -3.908, -3.867, -3.8, -3.741, -3.722, -3.722, -3.716, -3.662, -3.615, -3.577, -3.558, -3.522, -3.483, -3.41, -3.391, -3.352, -3.251, -3.248, 0.322]
169NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)CC1CPD0-2474_out_converted.sdf0.10352054696331611759.4080000000005[-9.445, -9.372, -9.287, -9.28, -9.272, -9.239, -9.178, -9.137, -9.128, -9.118, -9.114, -9.1, -9.095, -9.085, -9.047, -9.035, -9.029, -9.02, -9.019, -8.882]
170O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12CPD-15265_out_converted.sdf0.8695190837613133283.3310000000001[-8.38, -8.143, -7.626, -7.483, -7.478, -7.394, -7.373, -7.355, -7.29, -7.247, -7.174, -7.164, -7.12, -7.086, -7.073, -7.073, -7.009, -6.974, -6.962, -6.841]
171CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\Cc1cc(C(=O)[O-])cc(O)c1OCPD-21768_out_converted.sdf0.1380721888589125561.8270000000005[-6.878, -6.753, -6.698, -6.682, -6.64, -6.554, -6.523, -6.519, -6.516, -6.507, -6.5, -6.495, -6.493, -6.446, -6.442, -6.422, -6.417, -6.405, -6.397, -6.373]
172O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1UTP_out_converted.sdf0.2936598955774527480.1080000000001[-8.259, -8.192, -8.183, -8.143, -8.101, -7.997, -7.984, -7.961, -7.94, -7.884, -7.829, -7.753, -7.702, -7.699, -7.631, -7.593, -7.583, -7.517, -7.468, -7.402]
173O=C([O-])[C@H](O)[C@H](O)[C@@H](O)COCPD0-1198_out_converted.sdf0.3349786356745831165.12099999999998[-4.972, -4.927, -4.923, -4.67, -4.646, -4.639, -4.638, -4.605, -4.602, -4.596, -4.556, -4.529, -4.508, -4.505, -4.464, -4.433, -4.413, -4.399, -4.365, -4.317]
174CC1=C[C@@]23CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3CPD-13920_out_converted.sdf0.6255195669230583288.475[-6.991, -6.879, -6.868, -6.604, -6.482, -6.446, -6.385, -6.235, -6.185, -6.118, -5.94, -5.848, -5.822, -5.818, -5.816, -5.773, -5.761, -5.729, -5.654, -5.644]
175CCC(=N)C(=O)[O-]CPD-16013_out_converted.sdf0.459939256825543100.09699999999998[-4.591, -4.44, -4.402, -4.291, -4.261, -4.246, -4.188, -4.174, -4.116, -4.105, -4.03, -4.023, -3.89, -3.845, -3.818, -3.814, -3.786, -3.75, -3.74, -3.701]
176CC(C)(C)OC=OCPD-19044_out_converted.sdf0.46074798296339087102.13299999999998[-3.78, -3.759, -3.731, -3.728, -3.696, -3.589, -3.583, -3.356, -3.336, -3.302, -3.292, -3.282, -3.234, -3.223, -3.212, -3.21, -3.208, -3.201, -3.196, -3.111]
177CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]CPD0-2113_out_converted.sdf0.16403867782233486436.5260000000001[-5.395, -5.311, -5.222, -5.193, -5.184, -5.059, -4.989, -4.95, -4.941, -4.934, -4.89, -4.884, -4.847, -4.841, -4.822, -4.75, -4.749, -4.721, -4.702, -4.665]
178COc1cc2cc3oc(C)cc(=O)c3c(O)c2c(O)c1-c1c(OC)cc2cc3oc(C)cc(=O)c3c(O)c2c1OCPD-18246_out_converted.sdf0.21527492791805172542.4960000000003[-9.41, -9.092, -8.776, -8.524, -8.341, -8.144, -8.086, -8.047, -7.876, -7.84, -7.823, -7.742, -7.725, -7.667, -7.63, -7.609, -7.557, -7.468, -7.462, -7.387]
179COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3O)oc2c1CPD-14854_out_converted.sdf0.7018892881992465374.34500000000014[-6.861, -6.789, -6.774, -6.724, -6.712, -6.665, -6.652, -6.54, -6.523, -6.517, -6.489, -6.378, -6.359, -6.272, -6.228, -6.194, -6.179, -6.179, -6.096, -6.017]
180CCCCC[C@H]1O[C@@H]1C/C=C/C/C=C/C/C=C/CCCC(=O)OC14771_out_converted.sdf0.26370014602998193320.4730000000001[-5.295, -5.247, -5.198, -5.161, -5.121, -5.074, -5.039, -5.025, -5.016, -4.99, -4.94, -4.94, -4.922, -4.887, -4.867, -4.866, -4.797, -4.796, -4.783, -4.755]
181O=C([O-])Cc1c[nH]cn14-IMIDAZOLEACETATE_out_converted.sdf0.5338469780908464125.10699999999999[-5.463, -4.867, -4.73, -4.707, -4.628, -4.615, -4.567, -4.4, -4.387, -4.342, -4.303, -4.187, -4.183, -4.169, -4.155, -4.114, -4.107, -4.054, -4.048, -4.027]
182COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1CPD-3521_out_converted.sdf0.7560099167404623284.26700000000005[-7.816, -7.515, -7.291, -7.123, -7.064, -7.04, -6.655, -6.593, -6.509, -6.406, -6.333, -6.3, -6.291, -6.268, -6.227, -6.221, -6.177, -6.158, -6.106, -6.105]
183CC1=C[C@H]2[C@@H](CC1)C2(C)CCPD-4901_out_converted.sdf0.44898299940434644136.238[-4.648, -4.626, -4.525, -4.5, -4.46, -4.423, -4.373, -4.36, -4.355, -4.205, -4.197, -4.141, -4.134, -4.074, -4.063, -4.063, -4.014, -4.006, -3.963, -3.955]
184O=C([O-])CC[C@@H](CO)C(=O)[O-]CPD-9438_out_converted.sdf0.4580499398529011160.12499999999997[-5.321, -5.184, -4.894, -4.879, -4.799, -4.793, -4.781, -4.768, -4.74, -4.713, -4.6, -4.597, -4.547, -4.54, -4.537, -4.472, -4.454, -4.425, -4.409, -4.363]
185Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1OCPD-12676_out_converted.sdf0.6220801192168871285.691[-6.742, -6.658, -6.655, -6.623, -6.482, -6.403, -6.356, -6.342, -6.293, -6.259, -6.234, -6.221, -6.204, -6.188, -6.182, -6.088, -6.065, -6.059, -6.007, -6.0]
186CC[C@H](C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=OCPD-19790_out_converted.sdf0.390339661241708413.57800000000026[-6.505, -6.263, -6.163, -6.136, -6.134, -6.07, -6.025, -5.919, -5.852, -5.852, -5.847, -5.83, -5.824, -5.726, -5.723, -5.627, -5.609, -5.604, -5.549, -5.478]
187CCC[C@@H](CCO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]CPD-21241_out_converted.sdf0.2104213511398837406.48100000000017[-6.609, -6.606, -6.555, -6.477, -6.456, -6.427, -6.427, -6.424, -6.372, -6.344, -6.342, -6.235, -6.224, -6.21, -6.121, -6.115, -6.06, -6.059, -6.053, -5.999]
188C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]CPD-6975_out_converted.sdf0.5615533550416186329.37200000000007[-8.881, -8.074, -8.027, -7.871, -7.823, -7.48, -7.176, -7.03, -6.908, -6.607, -6.541, -6.523, -6.414, -6.408, -6.402, -6.302, -6.289, -6.276, -6.225, -6.224]
189[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1)C(=O)[O-]CPD-11400_out_converted.sdf0.21930107099844912826.0920000000001[-7.627, -7.617, -7.465, -7.442, -7.428, -7.407, -7.403, -7.4, -7.342, -7.304, -7.272, -7.262, -7.243, -7.233, -7.102, -7.058, -7.037, -6.96, -6.862, -6.836]
190O=C([O-])[C@H](O)[C@H](O)COCPD-19877_out_converted.sdf0.3716694280702952135.095[-4.905, -4.713, -4.703, -4.703, -4.599, -4.564, -4.564, -4.505, -4.498, -4.451, -4.443, -4.412, -4.386, -4.383, -4.378, -4.313, -4.299, -4.227, -4.151, -3.919]
191Cc1cc(O)cc2oc3cc4cc(=O)cc(O)c4c(O)c3c(O)c12CPD-18208_out_converted.sdf0.3695542179314916324.28800000000007[-8.235, -8.076, -8.053, -7.822, -7.697, -7.457, -7.423, -7.413, -7.301, -7.288, -7.27, -7.27, -7.238, -7.193, -7.098, -7.093, -7.042, -7.008, -6.921, -6.881]
192CSCCCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPDQT-286_out_converted.sdf0.0850336474568252434.5340000000001[-6.559, -6.521, -6.519, -6.439, -6.323, -6.281, -6.279, -6.268, -6.174, -6.074, -5.868, -5.811, -5.761, -5.753, -5.736, -5.72, -5.622, -5.6, -5.576, -5.542]
193O=C([O-])[C@H](Cc1ccc(O)cc1)NOCPD-267_out_converted.sdf0.5387744117893458196.18200000000002[-6.026, -6.02, -5.879, -5.873, -5.848, -5.803, -5.733, -5.593, -5.554, -5.545, -5.461, -5.461, -5.446, -5.424, -5.38, -5.36, -5.338, -5.228, -5.166, -5.137]
194Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@@H]3O[C@@H]([C@H](C)O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=OCPD-15407_out_converted.sdf0.18668894311371972546.3150000000002[-9.005, -8.865, -8.757, -8.438, -8.285, -8.255, -8.253, -8.243, -8.162, -8.156, -8.151, -8.149, -8.109, -8.072, -8.064, -8.012, -7.954, -7.909, -7.853, -7.756]
195C[C@@]1(CC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]5CCC(=O)[O-])C(CC(=O)[O-])=C4CCC(=O)[O-])c(CCC(=O)[O-])c3CC(=O)[O-]SIROHYDROCHLORIN_out_converted.sdf0.12514152555192684854.778[-8.037, -7.852, -7.713, -7.622, -7.615, -7.566, -7.466, -7.442, -7.442, -7.419, -7.348, -7.314, -7.31, -7.189, -7.176, -7.049, -6.966, -6.935, -6.933, -6.863]
196NC(=O)NC(=O)N[N+](=O)[O-]CPD-21690_out_converted.sdf0.31026906998979603148.078[-5.346, -4.958, -4.876, -4.851, -4.813, -4.796, -4.783, -4.77, -4.767, -4.767, -4.746, -4.739, -4.711, -4.707, -4.703, -4.669, -4.669, -4.668, -4.665, -4.537]
197C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-]CPD-4750_out_converted.sdf0.4091634942996961447.4250000000001[-6.522, -6.4, -6.352, -6.338, -6.268, -6.267, -6.262, -6.25, -6.198, -6.144, -6.127, -6.103, -6.095, -6.068, -6.057, -6.025, -5.998, -5.957, -5.93, -5.853]
198C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)[N@@H+]2C1CPD-9214_out_converted.sdf0.1512306350572048853.0799999999999[-10.204, -10.173, -10.124, -10.046, -10.043, -10.019, -9.9, -9.878, -9.811, -9.686, -9.66, -9.516, -9.507, -9.424, -9.347, -9.316, -9.302, -9.183, -9.137, -9.108]
199CC(C)=CCC/C(C)=C\CC/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)CC/C=C(/C)CCC=C(C)CCPD-7526_out_converted.sdf0.11972616071830673540.9200000000003[-5.588, -5.48, -5.41, -5.37, -5.297, -5.284, -5.268, -5.242, -5.241, -5.21, -5.195, -5.188, -5.185, -5.165, -5.142, -5.128, -5.127, -5.103, -5.102, -5.081]
200Cc1ncc(CO)c(CO)c1OPYRIDOXINE_out_converted.sdf0.5858308475922274169.18[-5.526, -5.454, -5.444, -5.313, -5.217, -5.136, -4.972, -4.951, -4.916, -4.9, -4.809, -4.8, -4.776, -4.741, -4.716, -4.7, -4.688, -4.672, -4.573, -4.543]
201C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)CCPD-700_out_converted.sdf0.477638992140842396.6590000000003[-7.517, -7.216, -7.207, -7.117, -7.083, -7.05, -7.038, -7.01, -6.919, -6.907, -6.903, -6.882, -6.867, -6.849, -6.798, -6.796, -6.753, -6.701, -6.602, -6.465]
202O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O1-L-MYO-INOSITOL-1-P_out_converted.sdf0.30359652040972535258.119[-5.795, -5.693, -5.6, -5.59, -5.548, -5.548, -5.523, -5.521, -5.456, -5.447, -5.416, -5.401, -5.371, -5.371, -5.37, -5.352, -5.35, -5.318, -5.314, -5.22]
203CC(=O)OCCC(C)CCPD-19626_out_converted.sdf0.5422095914375367130.18699999999998[-5.243, -4.445, -4.237, -4.206, -4.18, -4.018, -3.993, -3.975, -3.974, -3.934, -3.928, -3.912, -3.876, -3.866, -3.858, -3.834, -3.827, -3.826, -3.774, -3.773]
204N[P@](=O)(OCCC(=O)O)N(CCCl)CCClC07646_out_converted.sdf0.49179639404574726293.087[-4.903, -4.872, -4.823, -4.732, -4.709, -4.705, -4.698, -4.694, -4.683, -4.67, -4.647, -4.586, -4.583, -4.566, -4.565, -4.502, -4.476, -4.475, -4.467, -4.418]
205COc1cccc(C/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)c1O2-OCTAPRENYL-6-METHOXYPHENOL_out_converted.sdf0.11110286484289483669.0910000000001[-5.867, -5.706, -5.679, -5.675, -5.657, -5.633, -5.626, -5.623, -5.601, -5.574, -5.566, -5.561, -5.556, -5.527, -5.526, -5.512, -5.508, -5.507, -5.499, -5.466]
206CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12CCPD-15449_out_converted.sdf0.4196199338384678460.74300000000034[-7.785, -7.678, -7.643, -7.446, -7.418, -7.312, -7.297, -7.259, -7.184, -7.183, -7.175, -7.156, -7.153, -7.122, -7.069, -7.02, -7.003, -6.92, -6.846, -6.831]
207C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=CC(=O)[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]CPD-229_out_converted.sdf0.5478374164502706360.36200000000014[-7.989, -7.807, -7.781, -7.593, -7.575, -7.489, -7.238, -7.023, -7.015, -7.011, -6.886, -6.863, -6.86, -6.657, -6.603, -6.561, -6.524, -6.388, -6.259, -6.219]
208COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1CPD-3343_out_converted.sdf0.7751029818957303268.268[-7.878, -7.408, -7.334, -7.111, -6.986, -6.976, -6.889, -6.624, -6.618, -6.469, -6.248, -6.189, -6.119, -6.034, -5.982, -5.931, -5.865, -5.836, -5.828, -5.791]
209C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1OC01019_out_converted.sdf0.32621578128889733164.15699999999998[-5.296, -5.272, -4.924, -4.809, -4.782, -4.746, -4.725, -4.721, -4.674, -4.648, -4.646, -4.614, -4.491, -4.478, -4.457, -4.44, -4.426, -4.414, -4.412, -4.378]
210CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OCPD-8058_out_converted.sdf0.2399240068206922356.324[-6.545, -6.535, -6.481, -6.428, -6.426, -6.41, -6.386, -6.342, -6.337, -6.331, -6.304, -6.197, -6.187, -6.142, -6.055, -5.999, -5.973, -5.959, -5.931, -5.927]
211O=C([O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)COD-TAGATURONATE_out_converted.sdf0.3441702090271883193.13099999999997[-5.063, -4.954, -4.828, -4.787, -4.759, -4.727, -4.706, -4.665, -4.663, -4.657, -4.615, -4.613, -4.611, -4.587, -4.582, -4.577, -4.567, -4.485, -4.466, -4.459]
212C[n+]1c2ccccc2nc2c(C(=O)[O-])cccc21CPD-12869_out_converted.sdf0.45994539592507394238.24599999999998[-7.558, -7.032, -7.017, -6.928, -6.712, -6.668, -6.663, -6.605, -6.586, -6.306, -6.193, -6.162, -6.149, -6.148, -6.103, -6.045, -6.014, -6.009, -5.907, -5.885]
213COc1cc2c(CCNC(C)=O)c[nH]c2cc1OCPD-12014_out_converted.sdf0.7683306980782239248.282[-7.039, -6.559, -6.553, -6.539, -6.536, -6.331, -6.271, -6.24, -6.165, -6.101, -6.097, -6.067, -6.049, -6.033, -6.013, -5.992, -5.988, -5.975, -5.936, -5.925]
214O=C([O-])CCCc1c[nH]c2ccccc12CPD-10507_out_converted.sdf0.8105100714750908202.233[-6.277, -6.183, -6.01, -5.798, -5.727, -5.702, -5.662, -5.648, -5.619, -5.593, -5.551, -5.535, -5.483, -5.428, -5.424, -5.368, -5.364, -5.336, -5.245, -5.197]
215CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(=O)[O-])[C@H](O)c1ccccc1CARBOXYMETHYL-HYDROXYPHENYLPROPCOA_out_converted.sdf0.036468715487059204968.698[-9.064, -8.949, -8.693, -8.679, -8.645, -8.621, -8.604, -8.513, -8.508, -8.5, -8.455, -8.427, -8.426, -8.415, -8.388, -8.388, -8.35, -8.324, -8.272, -8.221]
216C/C(=C/N)C(=O)[O-]CPD-22332_out_converted.sdf0.41190151218042165100.097[-4.492, -4.475, -4.381, -4.308, -4.299, -4.254, -4.226, -4.156, -4.156, -4.111, -4.097, -4.045, -4.044, -3.962, -3.909, -3.754, -3.655, -3.528, -3.507, -3.485]
217C[C@@H]1C[C@@H](O)CC(C)(C)C1=OCPD-21423_out_converted.sdf0.5748674506125618156.22499999999997[-5.238, -4.781, -4.747, -4.722, -4.712, -4.702, -4.701, -4.68, -4.662, -4.654, -4.643, -4.619, -4.574, -4.525, -4.524, -4.453, -4.417, -4.406, -4.385, -4.374]
218COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(OC)c1OCCPD-12573_out_converted.sdf0.7750997128327067343.3110000000001[-6.993, -6.954, -6.758, -6.743, -6.683, -6.676, -6.644, -6.596, -6.583, -6.567, -6.566, -6.549, -6.527, -6.513, -6.459, -6.4, -6.348, -6.273, -6.237, -6.235]
219C=C(C)[C@H]1CC[C@@](C)(O)OC(=O)C1CPD-10060_out_converted.sdf0.4972155436625827184.23499999999996[-4.346, -4.244, -4.173, -4.138, -4.107, -4.091, -3.943, -3.934, -3.907, -3.904, -3.898, -3.898, -3.803, -3.796, -3.786, -3.776, -3.716, -3.587, -3.571, -3.552]
220CCCCCCCCCCCCC/C=C\[C@@H](O)[C@@H]([NH3+])COSPHINGOSINE_out_converted.sdf0.32098354743472474300.507[-5.246, -5.172, -5.12, -5.114, -5.093, -5.084, -5.081, -5.074, -4.971, -4.938, -4.901, -4.892, -4.878, -4.875, -4.873, -4.837, -4.799, -4.775, -4.722, -4.721]
221CC/C=C\C/C=C/C/C=C\C/C=C/C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16167_out_converted.sdf0.0209833178073447171108.0920000000003[-7.44, -7.357, -7.226, -7.155, -7.115, -7.055, -7.055, -7.044, -7.034, -7.022, -7.02, -7.018, -7.016, -6.959, -6.951, -6.942, -6.941, -6.926, -6.893, -6.887]
222O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1OBUTEIN_out_converted.sdf0.3905384760274634272.256[-7.89, -7.745, -7.464, -7.389, -7.335, -7.272, -7.227, -7.225, -7.116, -7.116, -7.106, -7.072, -7.022, -7.008, -6.848, -6.84, -6.758, -6.683, -6.644, -6.536]
223CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)CCPD-419_out_converted.sdf0.18519254595609866399.61600000000016[-5.335, -5.273, -5.271, -5.265, -5.263, -5.202, -5.202, -5.088, -5.086, -5.078, -5.076, -5.071, -5.057, -5.042, -5.041, -4.98, -4.979, -4.966, -4.912, -4.905]
224C[N+](C)(C)[C@@H](Cc1cnc([S@@](=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[nH]1)C(=O)[O-]CPD-15279_out_converted.sdf0.23746780828770891460.48900000000026[-6.996, -6.895, -6.872, -6.864, -6.863, -6.851, -6.809, -6.772, -6.754, -6.751, -6.665, -6.635, -6.556, -6.553, -6.54, -6.52, -6.503, -6.495, -6.492, -6.478]
225O[C@H]1C=C(Cl)[C@H](Cl)C=C1Cl245-DNOL_out_converted.sdf0.5932587191693156199.464[-6.36, -4.797, -4.792, -4.53, -4.451, -4.429, -4.403, -4.381, -4.326, -4.257, -4.231, -4.19, -4.179, -4.166, -4.099, -4.09, -4.088, -4.034, -4.027, -3.939]
226CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)C(C)CCPD-19058_out_converted.sdf0.1429495435185447622.6610000000004[-7.636, -7.576, -7.562, -7.342, -7.25, -7.063, -7.06, -7.057, -7.002, -6.991, -6.921, -6.869, -6.819, -6.805, -6.723, -6.686, -6.571, -6.567, -6.486, -6.398]
227COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)ccc1OCPD-17597_out_converted.sdf0.8306066201422205356.3740000000001[-8.253, -8.161, -8.149, -8.008, -7.984, -7.959, -7.876, -7.84, -7.793, -7.773, -7.756, -7.684, -7.543, -7.53, -7.52, -7.432, -7.39, -7.343, -7.305, -7.261]
228CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c(O)cc(C)c(C(=O)O)c1[O-]CPD-22502_out_converted.sdf0.5668599180814818371.4970000000001[-7.151, -7.037, -7.006, -6.967, -6.966, -6.864, -6.758, -6.736, -6.668, -6.649, -6.54, -6.511, -6.498, -6.496, -6.494, -6.468, -6.45, -6.392, -6.343, -6.319]
229COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c12-HYDROXYFORMONONETIN_out_converted.sdf0.7560099167404621284.267[-8.297, -7.842, -7.675, -7.619, -7.426, -7.348, -7.182, -7.119, -7.11, -7.058, -6.851, -6.657, -6.535, -6.535, -6.521, -6.499, -6.498, -6.461, -6.452, -6.431]
230CSCPD-7671_out_converted.sdf0.3794771727566915748.11000000000001[-1.376, -1.373, -1.344, -1.315, -1.313, -1.307, -1.291, -1.287, -1.284, -1.275, -1.26, -1.219, -1.206, -1.178, -1.17, -1.153, -1.149, -1.083, -1.067, -1.066]
231CCCCC/C=C/C[C@@H]1O[C@H]1C/C=C/C/C=C\CCCC(=O)[O-]CPD-20538_out_converted.sdf0.27513144270920986319.4650000000001[-5.444, -5.424, -5.219, -5.145, -5.128, -5.111, -5.108, -5.038, -5.02, -4.97, -4.964, -4.952, -4.895, -4.892, -4.849, -4.847, -4.84, -4.747, -4.736, -4.721]
232[NH3+]C[C@H](O)[P@@](=O)([O-])OCPD-16526_out_converted.sdf0.3579999242817892141.06300000000002[-4.342, -4.274, -4.191, -4.146, -4.129, -4.117, -4.085, -4.075, -4.052, -3.871, -3.827, -3.796, -3.778, -3.668, -3.641, -3.632, -3.587, -3.587, -3.583, -3.576]
233O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12CPD-14848_out_converted.sdf0.14175421948157152594.5220000000003[-8.975, -8.909, -8.863, -8.814, -8.769, -8.768, -8.762, -8.749, -8.611, -8.601, -8.573, -8.562, -8.543, -8.535, -8.511, -8.425, -8.419, -8.374, -8.368, -8.332]
234CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)[O-]MALONYL-COA_out_converted.sdf0.04436970198221689848.5469999999999[-8.564, -8.349, -8.25, -8.247, -8.188, -8.184, -8.069, -8.052, -8.044, -8.044, -7.998, -7.992, -7.975, -7.954, -7.948, -7.945, -7.929, -7.927, -7.919, -7.911]
235O=C1C[C@@](O)(CO)CC(O)=C1OCPD-18773_out_converted.sdf0.4252408902707896174.152[-5.531, -5.179, -5.158, -5.131, -5.065, -5.059, -5.029, -5.027, -5.013, -4.993, -4.98, -4.976, -4.961, -4.909, -4.906, -4.902, -4.902, -4.846, -4.842, -4.69]
236C[C@H](C[C@H]([NH3+])C(=O)[O-])C(O)OCPD-17724_out_converted.sdf0.37675306229423794163.173[-5.479, -5.244, -5.131, -4.972, -4.946, -4.915, -4.675, -4.613, -4.6, -4.561, -4.556, -4.525, -4.511, -4.49, -4.455, -4.453, -4.443, -4.43, -4.395, -4.36]
237O=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1CPD-457_out_converted.sdf0.44044541676622045325.293[-7.564, -7.545, -7.517, -7.512, -7.339, -7.155, -7.078, -7.048, -7.017, -6.986, -6.85, -6.818, -6.801, -6.59, -6.571, -6.57, -6.526, -6.413, -6.373, -6.247]
238CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21CCPD-12497_out_converted.sdf0.5244700304172877464.68700000000035[-6.611, -6.44, -6.429, -6.384, -6.32, -6.299, -6.272, -6.23, -5.899, -5.895, -5.877, -5.803, -5.803, -5.797, -5.736, -5.696, -5.66, -5.658, -5.618, -5.558]
239O=P([O-])([O-])OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1OSUCROSE-6P_out_converted.sdf0.18943227072693772420.26[-7.413, -7.4, -7.378, -7.364, -7.348, -7.317, -7.204, -7.177, -7.175, -7.138, -7.128, -7.072, -7.049, -7.046, -7.006, -7.001, -6.995, -6.887, -6.84, -6.708]
240C[C@@H](C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-13695_out_converted.sdf0.053825270024491771174.1070000000002[-9.799, -9.381, -9.314, -9.277, -9.246, -9.246, -9.236, -9.212, -9.196, -9.174, -9.147, -9.139, -9.102, -9.024, -9.003, -8.947, -8.946, -8.903, -8.877, -8.873]
241COc1cccc(C(=O)O)c1NC05831_out_converted.sdf0.6436520611854695167.164[-6.368, -5.8, -5.276, -5.231, -4.952, -4.914, -4.905, -4.903, -4.894, -4.888, -4.859, -4.836, -4.772, -4.759, -4.741, -4.735, -4.718, -4.697, -4.693, -4.546]
242NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C=CC1NMNH_out_converted.sdf0.43988296089376533334.221[-6.963, -6.935, -6.842, -6.805, -6.691, -6.664, -6.654, -6.615, -6.547, -6.449, -6.43, -6.42, -6.369, -6.337, -6.286, -6.281, -6.212, -6.206, -6.155, -6.073]
243CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=OCPD-13972_out_converted.sdf0.30006276593974884428.3930000000002[-7.452, -7.436, -7.354, -7.32, -7.304, -7.261, -7.245, -7.2, -7.168, -7.154, -7.116, -7.06, -7.023, -6.964, -6.927, -6.898, -6.861, -6.852, -6.843, -6.688]
244CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-15499_out_converted.sdf0.6057954268486565416.6460000000003[-6.761, -6.725, -6.605, -6.569, -6.488, -6.428, -6.371, -6.337, -6.288, -6.24, -6.24, -6.0, -5.993, -5.979, -5.926, -5.914, -5.827, -5.768, -5.707, -5.681]
245O=C(/C=C/c1ccc(O)cc1)OC/C=C/c1ccc(O)cc1CPD-17610_out_converted.sdf0.6555315159586454296.322[-6.931, -6.814, -6.799, -6.773, -6.591, -6.588, -6.496, -6.475, -6.446, -6.309, -6.3, -6.248, -6.23, -6.186, -6.165, -6.151, -6.144, -6.005, -5.987, -5.968]
246Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1CPD-14101_out_converted.sdf0.2543571643422489456.17700000000013[-8.742, -8.375, -8.367, -8.35, -8.325, -8.255, -7.975, -7.948, -7.943, -7.941, -7.872, -7.816, -7.799, -7.797, -7.772, -7.761, -7.747, -7.602, -7.585, -7.551]
247CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C/C=C(C)/C=C/C=C(C)\C=C/[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)C[C@H](O)C1C15941_out_converted.sdf0.10723524779910248731.0270000000002[-6.873, -6.822, -6.76, -6.754, -6.735, -6.712, -6.694, -6.691, -6.677, -6.672, -6.665, -6.659, -6.634, -6.626, -6.613, -6.612, -6.599, -6.588, -6.581, -6.571]
248NC(=O)[O-]CARBAMATE_out_converted.sdf0.361382481126521660.032000000000004[-3.286, -3.253, -3.208, -3.174, -3.065, -3.056, -3.041, -3.016, -2.949, -2.94, -2.886, -2.883, -2.811, -2.791, -2.753, -2.696, -2.695, -2.689, -2.646, -2.631]
249C[C@@H]1C=[N+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1CPD-14466_out_converted.sdf0.681674841411523239.34199999999998[-7.298, -7.018, -6.782, -6.745, -6.676, -6.626, -6.622, -6.017, -5.98, -5.976, -5.971, -5.957, -5.937, -5.911, -5.892, -5.876, -5.811, -5.757, -5.735, -5.725]
250CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]BUTYRYL-COA_out_converted.sdf0.0615326727908026833.6[-7.567, -7.557, -7.407, -7.385, -7.385, -7.363, -7.348, -7.338, -7.311, -7.295, -7.265, -7.263, -7.252, -7.252, -7.245, -7.244, -7.223, -7.2, -7.2, -7.159]
251CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)[C@H](C)CC)[C@H]1OCPD-19122_out_converted.sdf0.06269756294817952692.8400000000003[-7.442, -7.387, -7.34, -7.266, -7.23, -7.126, -7.117, -7.105, -7.103, -7.032, -7.03, -7.023, -6.999, -6.992, -6.936, -6.923, -6.91, -6.822, -6.784, -6.739]
252C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]2[C@@H](O)C1CPD-16908_out_converted.sdf0.6373615430048093337.43600000000004[-7.707, -7.641, -7.622, -7.506, -7.319, -7.228, -7.006, -6.947, -6.84, -6.732, -6.67, -6.669, -6.665, -6.473, -6.446, -6.17, -6.125, -6.118, -6.094, -6.051]
253CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-7222_out_converted.sdf0.041994971719272946943.8000000000003[-8.109, -7.882, -7.784, -7.732, -7.665, -7.659, -7.652, -7.572, -7.567, -7.547, -7.505, -7.479, -7.452, -7.442, -7.438, -7.437, -7.4, -7.372, -7.349, -7.329]
254[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=S)NCc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-])C(=O)[O-]CPDQT-434_out_converted.sdf0.18853017220756368494.5750000000003[-7.737, -7.722, -7.685, -7.552, -7.412, -7.354, -7.35, -7.295, -7.292, -7.229, -7.215, -7.175, -7.126, -7.098, -7.045, -7.039, -6.997, -6.965, -6.934, -6.912]
255CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H]([NH3+])[C@@H]1OCPD-13846_out_converted.sdf0.14629578394965045589.3640000000001[-9.436, -8.719, -8.626, -8.499, -8.409, -8.292, -8.288, -8.252, -8.249, -8.193, -8.161, -8.157, -8.145, -8.107, -8.073, -8.049, -8.009, -7.981, -7.974]
256CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-11528_out_converted.sdf0.030776375945277608997.8040000000003[-7.892, -7.832, -7.708, -7.673, -7.669, -7.663, -7.661, -7.66, -7.656, -7.649, -7.643, -7.635, -7.623, -7.609, -7.591, -7.56, -7.56, -7.539, -7.494, -7.478]
257O=C/C=C(/C=C(\O)C(=O)[O-])C(=O)[O-]CPD-87_out_converted.sdf0.2158499608651961184.10299999999995[-5.587, -5.465, -5.411, -5.404, -5.287, -5.267, -5.245, -5.16, -5.086, -5.067, -5.045, -5.009, -4.989, -4.969, -4.957, -4.952, -4.932, -4.916, -4.842, -4.795]
258C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12CTAUROLITHOCHOLATE-SULFATE_out_converted.sdf0.33112821586406416561.7630000000001[-7.961, -7.959, -7.853, -7.828, -7.808, -7.803, -7.743, -7.674, -7.598, -7.422, -7.316, -7.227, -7.149, -7.123, -7.087, -7.086, -7.055, -7.049, -6.969, -6.833]
259Nc1ccc(Cl)cc1OC(=O)[O-]CPD-19391_out_converted.sdf0.3969026249834657186.57399999999998[-5.139, -5.119, -5.118, -5.064, -5.004, -4.956, -4.916, -4.759, -4.713, -4.707, -4.692, -4.69, -4.688, -4.662, -4.648, -4.642, -4.593, -4.571, -4.565, -4.535]
260OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OGLC_out_converted.sdf0.29015285452995804180.156[-5.415, -5.19, -5.133, -5.111, -5.04, -4.97, -4.949, -4.86, -4.854, -4.843, -4.842, -4.831, -4.782, -4.779, -4.774, -4.764, -4.744, -4.716, -4.632, -4.607]
261C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)CEPISTEROL_out_converted.sdf0.4737758322184482398.67500000000024[-7.546, -7.113, -7.096, -7.063, -7.041, -6.878, -6.846, -6.824, -6.81, -6.796, -6.781, -6.742, -6.737, -6.686, -6.671, -6.645, -6.629, -6.593, -6.547, -6.478]
262O=C([O-])CC(=O)c1ccc(O)cc1CPD-10599_out_converted.sdf0.5107431184159557179.15099999999998[-6.404, -6.386, -6.254, -5.966, -5.884, -5.88, -5.818, -5.681, -5.667, -5.623, -5.599, -5.501, -5.461, -5.252, -5.186, -5.16, -5.119, -5.054, -4.975]
263Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)CO)CN2DIHYDRO-NEO-PTERIN_out_converted.sdf0.3500740671755039255.234[-6.771, -6.479, -6.337, -6.314, -6.302, -6.246, -6.189, -6.136, -6.108, -6.084, -6.052, -5.982, -5.98, -5.974, -5.932, -5.928, -5.927, -5.841, -5.84, -5.747]
264CC[C@]12C=CCN3CC[C@@]4(c5ccccc5N[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32C21682_out_converted.sdf0.6288661548703143354.45000000000016[-7.965, -7.557, -7.238, -7.221, -7.221, -6.889, -6.804, -6.661, -6.435, -6.431, -6.293, -6.162, -6.129, -6.085, -5.959, -5.918, -5.908, -5.897, -5.796, -5.65]
265CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC[C@]13C[C@]4(C)C(=O)[C@](C)(C[C@@H]21)[C@]31COC(=O)[C@H]1[C@H]4OCPD-17339_out_converted.sdf0.5969812960076015428.5250000000002[-6.305, -6.169, -6.069, -5.881, -5.818, -5.809, -5.805, -5.79, -5.724, -5.707, -5.497, -5.494, -5.426, -5.364, -5.359, -5.235, -5.18, -5.142, -5.128, -5.024]
266C[C@H](Cc1ccccc1)NOCPD-20958_out_converted.sdf0.642939339954345151.20899999999997[-6.26, -6.006, -5.687, -5.502, -5.405, -5.369, -5.334, -5.23, -5.119, -5.066, -5.047, -4.884, -4.866, -4.854, -4.848, -4.748, -4.743, -4.711, -4.674, -4.588]
267O=C([O-])[C@@H](CO)OP(=O)([O-])[O-]2-PG_out_converted.sdf0.4379594707842737183.03199999999998[-4.865, -4.845, -4.796, -4.791, -4.665, -4.606, -4.593, -4.553, -4.548, -4.507, -4.482, -4.414, -4.39, -4.367, -4.345, -4.326, -4.304, -4.288, -4.277, -3.237]
268COc1cc2ccc(=O)oc2cc1OSCOPOLETIN_out_converted.sdf0.6954481635264227192.17[-6.184, -5.71, -5.706, -5.654, -5.633, -5.629, -5.59, -5.555, -5.554, -5.517, -5.51, -5.424, -5.365, -5.362, -5.349, -5.328, -5.278, -5.237, -5.195, -5.054]
269O=NN(CO)CCCC(=O)c1cccnc1C19563_out_converted.sdf0.32219741172256994223.23200000000003[-5.836, -5.794, -5.772, -5.709, -5.706, -5.698, -5.665, -5.659, -5.619, -5.593, -5.546, -5.498, -5.495, -5.484, -5.476, -5.476, -5.454, -5.443, -5.418, -5.335]
270NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1NAD_out_converted.sdf0.08353246926723068662.4220000000004[-8.922, -8.918, -8.879, -8.8, -8.763, -8.752, -8.718, -8.688, -8.672, -8.661, -8.614, -8.609, -8.587, -8.584, -8.574, -8.573, -8.572, -8.488, -8.484, -8.424]
271C[n+]1c2cc(N)ccc2cc2ccc(N)cc21CPD-21070_out_converted.sdf0.3483395143098433224.287[-6.457, -6.403, -6.292, -6.262, -6.165, -6.162, -6.146, -6.145, -6.128, -6.122, -6.096, -6.087, -5.989, -5.909, -5.882, -5.839, -5.807, -5.716, -5.691, -5.676]
272O=C(O)C1=CC(=O)c2ccccc2C1=OC22039_out_converted.sdf0.6913363082565658202.165[-6.989, -6.586, -6.343, -6.26, -6.255, -6.25, -6.174, -6.144, -6.097, -6.095, -6.086, -6.002, -5.984, -5.912, -5.911, -5.867, -5.851, -5.619, -5.59, -5.578]
273O=C(CCc1ccc(O)cc1)c1c(O)cc([O-])cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-12447_out_converted.sdf0.30038506160733197435.40500000000014[-9.119, -9.046, -8.98, -8.932, -8.681, -8.666, -8.58, -8.546, -8.476, -8.463, -8.459, -8.422, -8.367, -8.311, -8.307, -8.274, -8.217, -8.149, -7.962, -7.904]
274C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)[O-])CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]CPD1F-84_out_converted.sdf0.5974078552885096359.3980000000001[-7.903, -7.507, -7.501, -7.497, -7.421, -7.371, -6.78, -6.77, -6.652, -6.574, -6.405, -6.379, -6.361, -6.312, -6.265, -6.262, -6.249, -6.098, -6.083, -6.058]
275CC[C@@]1(O)CC(=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=OCPD-15780_out_converted.sdf0.3523063344680541426.3770000000002[-8.31, -7.868, -7.719, -7.692, -7.646, -7.629, -7.624, -7.533, -7.53, -7.489, -7.478, -7.444, -7.399, -7.302, -7.285, -7.266, -7.193, -7.137, -7.109, -7.099]
276[NH3+][C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)[O-]CPD-17509_out_converted.sdf0.5071891647932273199.206[-6.286, -5.801, -5.724, -5.697, -5.668, -5.66, -5.64, -5.514, -5.479, -5.461, -5.348, -5.298, -5.254, -5.21, -5.203, -5.166, -5.122, -5.093, -5.051, -4.997]
277C[S@](=O)CCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3-METHYLSULFINYLPROPYL-GLUCOSINOLATE_out_converted.sdf0.10616327184592186422.4790000000001[-6.767, -6.743, -6.603, -6.571, -6.51, -6.453, -6.43, -6.397, -6.388, -6.377, -6.354, -6.322, -6.302, -6.29, -6.29, -6.258, -6.257, -6.23, -6.178, -6.075]
278Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1CPD-3710_out_converted.sdf0.4660271198073763321.1820000000001[-6.735, -6.688, -6.642, -6.627, -6.619, -6.595, -6.576, -6.558, -6.538, -6.534, -6.527, -6.483, -6.471, -6.418, -6.357, -6.347, -6.262, -6.238, -6.216, -6.155]
279CCCCC[C@H](O)[C@H](O)/C=C/[C@H](O)C/C=C\C/C=C\CCCC(=O)OC14814_out_converted.sdf0.26698717846320963354.4870000000002[-5.846, -5.629, -5.577, -5.53, -5.518, -5.496, -5.439, -5.438, -5.427, -5.421, -5.412, -5.411, -5.402, -5.396, -5.377, -5.364, -5.347, -5.339, -5.314, -5.24]
280CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1OCPD-14731_out_converted.sdf0.24063927188151388448.50900000000007[-7.856, -7.673, -7.582, -7.556, -7.401, -7.384, -7.309, -7.206, -7.206, -7.169, -7.163, -7.068, -7.059, -7.028, -6.985, -6.973, -6.922, -6.748, -6.748, -6.725]
281COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=OCPD-15533_out_converted.sdf0.3481938481254219472.40200000000027[-8.199, -8.154, -7.872, -7.679, -7.618, -7.434, -7.425, -7.397, -7.358, -7.31, -7.286, -7.197, -7.152, -7.014, -6.876, -6.815, -6.676, -6.659, -6.64, -6.508]
282CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@@H](O[P@](=O)([O-])O[P@](=O)([O-])OC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1OCPD-11998_out_converted.sdf0.0301148685260589321848.1179999999997[-5.765, -5.666, -5.575, -5.563, -5.392, -5.387, -5.361, -5.33, -5.314, -5.301, -5.301, -5.282, -5.252, -5.212, -5.212, -5.182, -5.125, -5.093, -5.042]
283C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1CPD-4664_out_converted.sdf0.5418461603175865204.35699999999997[-5.873, -5.858, -5.637, -5.567, -5.419, -5.398, -5.34, -5.193, -5.164, -5.158, -5.153, -5.143, -5.143, -5.09, -5.076, -5.0, -4.951, -4.943, -4.924, -4.826]
284Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C([S-])[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O[C@H]1N2CPD-8122_out_converted.sdf0.06196600550940831721.5440000000001[-9.635, -9.494, -8.748, -8.737, -8.575, -8.573, -8.558, -8.54, -8.418, -8.409, -8.307, -8.271, -8.262, -8.26, -8.24, -8.087, -8.019, -8.002, -7.967, -7.952]
285CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)[O-]CPD-7175_out_converted.sdf0.4782480123634628359.4860000000001[-6.51, -6.44, -6.432, -6.41, -6.394, -6.322, -6.259, -6.226, -6.222, -6.208, -6.167, -6.126, -6.085, -5.913, -5.887, -5.881, -5.873, -5.836, -5.803, -5.732]
286C/C=C1\C[N+]2=CC[C@@H]1[C@](C=O)(C(=O)OC)c1[nH]c3ccccc3c1CC2CPD-21559_out_converted.sdf0.29707299607713455351.4260000000001[-5.791, -5.514, -5.467, -5.41, -5.365, -5.053, -5.024, -4.994, -4.987, -4.958, -4.954, -4.93, -4.922, -4.905, -4.847, -4.838, -4.786, -4.666, -4.642, -4.566]
287CSCCCC/C(=N\O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]CPD-12393_out_converted.sdf0.06417756715995962451.5470000000003[-6.522, -6.299, -6.282, -6.268, -6.248, -6.155, -6.123, -6.11, -6.081, -6.048, -6.039, -6.02, -5.973, -5.959, -5.944, -5.94, -5.916, -5.906, -5.904, -5.892]
288Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2DIHYDROFOLATE_out_converted.sdf0.2718154581147815441.4040000000002[-8.043, -8.022, -7.698, -7.682, -7.667, -7.615, -7.61, -7.575, -7.568, -7.516, -7.48, -7.427, -7.398, -7.394, -7.373, -7.371, -7.337, -7.242, -7.235, -7.18]
289CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1BENZOYLCOA_out_converted.sdf0.05762388860401511867.617[-9.042, -8.9, -8.874, -8.858, -8.803, -8.773, -8.705, -8.681, -8.64, -8.622, -8.618, -8.603, -8.592, -8.59, -8.59, -8.567, -8.559, -8.393, -8.387, -8.36]
290CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12CCPD-634_out_converted.sdf0.49603983478715985464.6870000000003[-7.609, -7.57, -7.476, -7.416, -7.355, -7.326, -7.289, -7.249, -7.224, -7.221, -7.21, -7.178, -7.131, -7.09, -7.083, -7.044, -7.035, -6.981, -6.95, -6.856]
291CCCCCCCC/C=C\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-19144_out_converted.sdf0.03926315606437192999.9080000000004[-6.564, -6.562, -6.413, -6.385, -6.367, -6.289, -6.237, -6.21, -6.192, -6.141, -6.115, -6.103, -6.103, -6.09, -6.077, -6.042, -6.039, -6.037, -6.033, -6.01]
292CCCCCC/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-18346_out_converted.sdf0.038079185220826531027.9620000000002[-7.39, -7.326, -7.29, -7.262, -7.195, -7.185, -7.141, -7.105, -7.082, -7.073, -7.064, -7.064, -7.059, -7.019, -7.008, -6.998, -6.986, -6.951, -6.944, -6.917]
293C[C@](O)([C@H](O)CC[C@](C)(O)C(=O)[O-])[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12CCPD-15602_out_converted.sdf0.2774035696800808509.6160000000003[-8.118, -7.715, -7.713, -7.691, -7.69, -7.559, -7.544, -7.524, -7.497, -7.411, -7.399, -7.344, -7.31, -7.303, -7.265, -7.246, -7.246, -7.197, -7.186, -7.164]
294NC(=O)O[C@@H]1[C@@H](O)[C@@H](NC(=O)C[C@H]([NH3+])CCC[NH3+])[C@H]([NH+]=C2N[C@@H]3[C@H](N2)C(=O)NC[C@@H]3O)O[C@@H]1COCPD-9011_out_converted.sdf0.14066365341941844505.5530000000001[-7.831, -7.704, -7.697, -7.597, -7.563, -7.559, -7.55, -7.523, -7.496, -7.471, -7.452, -7.398, -7.348, -7.281, -7.268, -7.223, -7.171, -7.157, -7.129, -7.017]
295CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21C21130_out_converted.sdf0.4637015238644993422.56200000000024[-7.338, -7.167, -7.111, -7.051, -6.828, -6.82, -6.82, -6.704, -6.653, -6.652, -6.637, -6.275, -6.242, -6.236, -6.214, -6.211, -6.208, -6.184, -6.17, -6.054]
296[NH3+][C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]CPD-12738_out_converted.sdf0.4120631122178123148.09399999999997[-4.915, -4.864, -4.427, -4.423, -4.381, -4.274, -4.243, -4.181, -4.158, -4.149, -4.116, -4.08, -4.079, -3.981, -3.937, -3.937, -3.897, -3.854, -3.817, -3.792]
297CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCSDEPHOSPHO-COA_out_converted.sdf0.06817763294251253685.5459999999999[-7.639, -7.567, -7.545, -7.464, -7.365, -7.296, -7.242, -7.217, -7.177, -7.159, -7.135, -7.11, -7.075, -7.066, -7.027, -7.021, -6.994, -6.986, -6.945, -6.912]
298Cc1cccc(C=O)c1CPD-8774_out_converted.sdf0.5163635148900696120.15099999999998[-6.344, -5.989, -5.917, -5.436, -5.252, -5.166, -5.039, -4.878, -4.826, -4.781, -4.78, -4.756, -4.749, -4.707, -4.675, -4.438, -4.431, -4.429, -4.405, -4.347]
299Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=OTTP_out_converted.sdf0.3411416465886745478.1360000000002[-8.611, -8.338, -8.246, -8.208, -8.192, -8.19, -8.148, -8.135, -8.046, -7.992, -7.991, -7.988, -7.975, -7.965, -7.879, -7.851, -7.797, -7.728, -7.626, -7.517]
300O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]CPD-505_out_converted.sdf0.2968952706643552492.00800000000015[-7.132, -7.112, -7.109, -7.086, -7.043, -6.954, -6.925, -6.881, -6.835, -6.804, -6.784, -6.78, -6.768, -6.696, -6.59, -6.543, -6.439, -6.37, -6.265, -6.209]
301O=C([O-])CC(=O)[O-]MALONATE_out_converted.sdf0.3452069462837255102.04499999999999[-4.307, -4.278, -4.246, -4.109, -4.095, -4.078, -4.052, -3.959, -3.951, -3.922, -3.918, -3.911, -3.888, -3.798, -3.773, -3.732, -3.726, -3.709, -3.69, -3.662]
302CC/C=C\CC[C@@H](O)C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15365_out_converted.sdf0.0328716188598426951041.9450000000002[-7.943, -7.901, -7.875, -7.758, -7.606, -7.605, -7.577, -7.44, -7.406, -7.405, -7.401, -7.394, -7.387, -7.385, -7.384, -7.37, -7.33, -7.304, -7.288, -7.277]
303CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD1G-277_out_converted.sdf0.040288925212138691142.1940000000002[-7.059, -7.037, -6.94, -6.919, -6.85, -6.833, -6.819, -6.8, -6.74, -6.721, -6.706, -6.703, -6.61, -6.606, -6.597, -6.597, -6.494, -6.485, -6.475, -6.453]
304C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-19690_out_converted.sdf0.269178506365691554.7210000000002[-8.305, -8.282, -8.273, -8.242, -8.219, -8.163, -8.108, -8.099, -8.038, -8.017, -7.995, -7.984, -7.975, -7.951, -7.936, -7.837, -7.781, -7.754, -7.722, -7.688]
305C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OLUTEOLIN-7-O-NEOHESPERIDOSIDE_out_converted.sdf0.1490101425272025594.5220000000004[-9.297, -9.245, -9.217, -9.211, -9.174, -9.09, -9.051, -9.028, -8.904, -8.849, -8.828, -8.742, -8.687, -8.624, -8.58, -8.565, -8.541, -8.487, -8.45, -8.427]
306O=C([O-])[C@@H](COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OCPD-13013_out_converted.sdf0.1350064900820388507.31400000000014[-7.859, -7.576, -7.306, -7.194, -7.19, -7.178, -7.122, -7.101, -7.072, -7.046, -7.03, -7.026, -6.988, -6.973, -6.933, -6.882, -6.776, -6.688, -6.686, -6.594]
307CCCCC/C=C/C/C=C\C/C=C\C/C=C/C/C=C/CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-18492_out_converted.sdf0.0285655708449878981102.0440000000003[-6.645, -6.544, -6.54, -6.522, -6.513, -6.471, -6.465, -6.448, -6.445, -6.422, -6.42, -6.418, -6.413, -6.392, -6.389, -6.365, -6.357, -6.326, -6.277, -6.26]
308CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-22137_out_converted.sdf0.4459769849258609384.64800000000025[-7.519, -7.241, -7.137, -7.089, -6.906, -6.888, -6.853, -6.838, -6.835, -6.736, -6.583, -6.575, -6.543, -6.526, -6.515, -6.514, -6.485, -6.437, -6.416, -6.406]
309CNC(=O)N(C)[C@@H]1NC(=O)N(C)C1=OC16362_out_converted.sdf0.5196041221507277200.19799999999998[-5.408, -5.4, -5.323, -5.29, -5.286, -5.237, -5.234, -5.184, -5.154, -5.153, -5.149, -5.125, -5.118, -5.115, -5.113, -5.075, -5.074, -5.045, -5.034, -5.003]
310O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12CPD-3421_out_converted.sdf0.3310267553587243432.3810000000001[-9.201, -8.643, -8.183, -8.04, -8.02, -7.982, -7.908, -7.893, -7.893, -7.852, -7.784, -7.747, -7.73, -7.717, -7.656, -7.632, -7.61, -7.592, -7.574, -7.511]
311CCCCC[C@H](O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-17638_out_converted.sdf0.04217334595650915961.8150000000002[-7.728, -7.672, -7.635, -7.634, -7.627, -7.608, -7.6, -7.598, -7.527, -7.518, -7.506, -7.488, -7.457, -7.453, -7.449, -7.435, -7.428, -7.394, -7.392, -7.373]
312C[C@@H]1OC(=O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312CPD-13623_out_converted.sdf0.6631916185546889263.31299999999993[-7.198, -7.148, -7.118, -7.035, -7.026, -6.882, -6.723, -6.626, -6.596, -6.548, -6.542, -6.537, -6.528, -6.49, -6.229, -6.167, -6.152, -6.115, -6.004, -6.004]
313CC(C)=CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC344-DIMETHYL-CHOLESTA-814-24-TRIENOL_out_converted.sdf0.46526596514415225410.6860000000002[-7.73, -7.273, -7.236, -7.201, -7.197, -7.178, -7.114, -7.068, -7.014, -6.98, -6.979, -6.96, -6.954, -6.93, -6.853, -6.762, -6.733, -6.732, -6.666, -6.62]
314CCCCC[C@H](O)/C=C/C=C\C=C/C=C/[C@@H]1O[C@@H]1CCCC(=O)[O-]CPD-22260_out_converted.sdf0.3194712867464876333.4480000000002[-5.644, -5.548, -5.405, -5.294, -5.239, -5.156, -5.132, -5.101, -5.093, -5.081, -5.051, -5.049, -5.011, -4.974, -4.972, -4.971, -4.947, -4.926, -4.902, -4.869]
315Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21CPD-20894_out_converted.sdf0.20936732950759257456.6780000000002[-8.425, -8.216, -7.863, -7.734, -7.714, -7.697, -7.686, -7.66, -7.61, -7.531, -7.531, -7.507, -7.502, -7.462, -7.456, -7.43, -7.43, -7.399, -7.391, -7.246]
316N[C@@H](CS/C(Cc1ccccc1)=N/O)C(=O)OC17237_out_converted.sdf0.31700737195817254.311[-5.992, -5.969, -5.959, -5.926, -5.859, -5.829, -5.755, -5.725, -5.723, -5.664, -5.615, -5.583, -5.578, -5.569, -5.559, -5.516, -5.471, -5.436, -5.371, -5.326]
317COc1cc(C[C@@H]2[NH2+]CCc3cc(OC)c(OC)cc32)ccc1OCPD-15801_out_converted.sdf0.8776954531180617330.40400000000005[-7.216, -7.021, -6.992, -6.847, -6.761, -6.698, -6.616, -6.606, -6.574, -6.57, -6.531, -6.492, -6.474, -6.413, -6.369, -6.362, -6.327, -6.261, -6.211, -6.185]
318CCCC/C=C\O/C=C/C=C/CCCCCCCC(=O)[O-]CPD-8690_out_converted.sdf0.2730512255754523293.42699999999996[-5.23, -5.058, -5.051, -4.85, -4.742, -4.741, -4.712, -4.71, -4.687, -4.675, -4.645, -4.641, -4.624, -4.618, -4.617, -4.585, -4.572, -4.565, -4.562, -4.481]
319CCCCC[C@H]1CC[NH+]=C1CCPD-17008_out_converted.sdf0.58349464584391154.277[-5.012, -4.961, -4.814, -4.686, -4.535, -4.455, -4.454, -4.427, -4.379, -4.355, -4.343, -4.327, -4.304, -4.299, -4.268, -4.188, -4.147, -4.101, -4.091, -4.082]
320COc1cc(/C=C\C(=O)/C=C(O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC17750_out_converted.sdf0.06787962544990155692.6670000000005[-7.457, -7.247, -7.091, -6.955, -6.947, -6.936, -6.916, -6.88, -6.878, -6.866, -6.866, -6.833, -6.828, -6.794, -6.76, -6.712, -6.699, -6.677, -6.669, -6.635]
321C=C(C)[C@@H]1CC[C@H](C)C(=O)OC16-isopropenyl-3-methyloxepan-2-one_out_converted.sdf0.4427170301143137168.23599999999996[-4.088, -3.988, -3.961, -3.76, -3.578, -3.575, -3.55, -3.513, -3.507, -3.502, -3.406, -3.392, -3.39, -3.386, -3.344, -3.315, -3.304, -3.288, -3.259, -3.158]
322[NH3+][C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OCPD1G-120_out_converted.sdf0.1716637481347692445.46700000000016[-7.137, -6.893, -6.857, -6.835, -6.79, -6.699, -6.519, -6.468, -6.416, -6.314, -6.306, -6.294, -6.217, -6.186, -6.161, -6.126, -6.118, -6.068, -6.044, -6.043]
323COc1cc(/C=C\C(=O)NCCCCN)ccc1OC10497_out_converted.sdf0.5112255127237529264.32499999999993[-6.189, -6.033, -6.014, -5.89, -5.89, -5.805, -5.768, -5.76, -5.747, -5.732, -5.717, -5.714, -5.651, -5.637, -5.582, -5.563, -5.528, -5.491, -5.435, -5.296]
324CC(=O)N[C@H]1[C@@H](O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]UDP-AAGM-DIAMINOHEPTANEDIOATE_out_converted.sdf0.036580679352599361047.7639999999997[-8.315, -8.288, -8.247, -8.203, -8.196, -8.164, -8.039, -8.03, -8.008, -8.004, -7.988, -7.983, -7.973, -7.971, -7.936, -7.923, -7.873, -7.862, -7.854, -7.795]
325COC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(O)c1C2=OCPD-17792_out_converted.sdf0.8928370432348474336.72700000000003[-7.119, -6.982, -6.959, -6.829, -6.78, -6.715, -6.68, -6.608, -6.55, -6.549, -6.488, -6.314, -6.299, -6.169, -6.126, -6.109, -6.04, -6.039, -6.022, -5.978]
326C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]FUCULOSE-1P_out_converted.sdf0.4057461564141205242.11999999999995[-6.093, -5.756, -5.733, -5.68, -5.63, -5.628, -5.606, -5.589, -5.556, -5.549, -5.549, -5.542, -5.502, -5.447, -5.433, -5.388, -5.375, -5.365, -5.321, -5.297]
327COc1cc(/C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1OCPD-15281_out_converted.sdf0.3227290342044105356.32700000000006[-7.759, -7.746, -7.609, -7.58, -7.406, -7.377, -7.296, -7.194, -7.102, -7.078, -7.068, -7.066, -7.062, -7.046, -6.998, -6.996, -6.983, -6.973, -6.956, -6.925]
328Cc1c([N+](=O)[O-])cc([NH3+])cc1[N+](=O)[O-]CPD-10455_out_converted.sdf0.5553760735567084198.158[-6.081, -5.806, -5.739, -5.668, -5.636, -5.547, -5.535, -5.357, -5.261, -5.195, -5.191, -5.11, -5.099, -5.071, -5.032, -5.017, -4.922, -4.919, -4.9, -4.888]
329Cn1cnc2[nH]c(=O)[nH]c(=O)c217-METHYLXANTHINE_out_converted.sdf0.5233953855323817166.14[-5.827, -5.586, -5.53, -5.497, -5.205, -5.176, -5.14, -5.139, -5.139, -5.131, -5.126, -5.064, -5.06, -5.018, -5.018, -5.013, -5.008, -4.944, -4.861, -1.352]
330CSCCCCCCCC/C=N/OCPDQT-262_out_converted.sdf0.26894093536242203.351[-4.494, -4.488, -4.43, -4.405, -4.398, -4.312, -4.259, -4.208, -4.202, -4.195, -4.171, -4.161, -4.156, -4.133, -4.117, -4.042, -4.036, -3.985, -3.96, -3.902]
331CC(=O)[C@H]([NH3+])C(=O)[O-]AMINO-OXOBUT_out_converted.sdf0.38942628403383633117.10399999999998[-4.645, -4.541, -4.452, -4.368, -4.345, -4.224, -4.061, -4.049, -4.024, -4.01, -3.965, -3.906, -3.905, -3.843, -3.836, -3.824, -3.714, -3.705, -3.702, -3.686]
332COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1345-TRIHYDROXY-37-DIMETHOXYFLAVONE_out_converted.sdf0.6331778325788227330.29200000000003[-7.328, -7.325, -7.089, -6.959, -6.724, -6.629, -6.627, -6.548, -6.494, -6.489, -6.43, -6.424, -6.389, -6.313, -6.292, -6.243, -6.209, -6.19, -6.144, -6.123]
333O=CCCCCC(=O)[O-]6-OXO-HEXANOATE_out_converted.sdf0.37099565698845544129.135[-5.058, -4.945, -4.647, -4.63, -4.579, -4.578, -4.471, -4.437, -4.411, -4.364, -4.336, -4.318, -4.243, -4.202, -4.176, -4.136, -4.049, -4.045, -4.012, -3.991]
334[NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]S-NITROSOGLUTATHIONE_out_converted.sdf0.24593900832236965335.3180000000001[-6.255, -6.187, -6.14, -6.106, -6.056, -6.042, -6.037, -5.963, -5.95, -5.944, -5.922, -5.902, -5.872, -5.86, -5.856, -5.828, -5.82, -5.799, -5.739, -5.715]
335[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1OD-GALACTOSAMINE-6-PHOSPHATE_out_converted.sdf0.36386953964877267258.143[-6.187, -6.171, -6.098, -6.027, -5.972, -5.917, -5.916, -5.874, -5.85, -5.841, -5.835, -5.818, -5.763, -5.757, -5.751, -5.717, -5.717, -5.661, -5.644, -5.622]
336CSCC[C@@H](NC(=O)[O-])C(=O)[O-]CPD-3738_out_converted.sdf0.5316223499444179191.20799999999997[-4.417, -4.338, -4.33, -4.329, -4.307, -4.29, -4.215, -4.214, -4.207, -4.204, -4.187, -4.173, -4.173, -4.154, -4.093, -4.082, -4.061, -4.028, -4.017, -4.004]
337O=C1C[C@@H](c2ccccc2)Oc2cc([O-])cc(O)c21CPD-6991_out_converted.sdf0.8474025305055017255.24899999999997[-7.698, -7.659, -7.393, -7.101, -6.981, -6.967, -6.964, -6.93, -6.844, -6.791, -6.784, -6.767, -6.758, -6.729, -6.707, -6.671, -6.65, -6.631, -6.588, -6.563]
338O=C1C(CO)=C[C@H](O)[C@H]2O[C@@H]12CPD-16723_out_converted.sdf0.4587362630970062156.13699999999997[-5.882, -5.863, -5.441, -5.267, -5.198, -5.161, -5.073, -4.938, -4.856, -4.83, -4.762, -4.756, -4.748, -4.701, -4.638, -4.523, -4.517, -4.512, -4.501, -4.49]
339O=C([O-])Cc1c(O)[nH]c2ccccc12CPD-15555_out_converted.sdf0.7080530274218648190.178[-6.428, -6.402, -6.322, -5.819, -5.797, -5.638, -5.628, -5.579, -5.558, -5.524, -5.507, -5.504, -5.492, -5.488, -5.437, -5.422, -5.402, -5.374, -5.296, -5.252]
340C[C@@H](O)CC(=O)[O-]CPD-335_out_converted.sdf0.4627133837171922103.097[-4.608, -4.35, -4.302, -4.283, -4.179, -4.163, -4.032, -4.03, -3.987, -3.943, -3.913, -3.888, -3.858, -3.832, -3.764, -3.742, -3.738, -3.716, -3.524, -3.489]
341[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@]1(CO)NC(=O)[C@@](Cc2ccccc2)(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])NC1=O)C(=O)NCC(=O)[O-])C(=O)[O-]CPD-17046_out_converted.sdf0.04411675826987196842.8630000000002[-8.186, -7.726, -7.711, -7.711, -7.665, -7.594, -7.581, -7.452, -7.451, -7.447, -7.379, -7.335, -7.319, -7.281, -7.262, -7.204, -7.189, -7.185, -7.175, -7.175]
342O=S(=O)([O-])C[C@H](O)COCPD-12692_out_converted.sdf0.45415356232751647155.15099999999998[-4.385, -4.362, -4.334, -4.209, -4.15, -4.144, -4.141, -4.103, -4.093, -4.018, -4.002, -3.987, -3.953, -3.948, -3.898, -3.845, -3.809, -3.79, -3.759, -3.754]
343CC(=O)CCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=OC20502_out_converted.sdf0.446729820417698386.3560000000001[-8.629, -8.127, -7.973, -7.931, -7.816, -7.8, -7.775, -7.66, -7.65, -7.626, -7.484, -7.396, -7.364, -7.325, -7.296, -7.292, -7.251, -7.21, -7.177, -7.131]
344C=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@H]1[NH3+])C(=O)[O-]4-AMINO-4-DEOXYCHORISMATE_out_converted.sdf0.3923059803623089224.192[-6.256, -6.105, -6.082, -6.023, -5.931, -5.894, -5.843, -5.79, -5.78, -5.76, -5.759, -5.689, -5.649, -5.643, -5.553, -5.54, -5.521, -5.449, -5.427, -5.379]
345CC(C)=CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12CPD-4602_out_converted.sdf0.4287650555945416365.39000000000004[-7.728, -7.311, -7.282, -7.257, -7.121, -7.026, -7.013, -6.957, -6.906, -6.74, -6.732, -6.684, -6.674, -6.659, -6.654, -6.638, -6.624, -6.559, -6.43, -6.425]
346CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1FC12650_out_converted.sdf0.640839151584694359.35400000000004[-7.677, -7.377, -7.232, -7.123, -7.036, -6.918, -6.879, -6.837, -6.738, -6.697, -6.649, -6.597, -6.574, -6.506, -6.496, -6.494, -6.479, -6.445, -6.429, -6.398]
347CC(C)=CCc1c([O-])cc(O)c(C(=O)C(C)C)c1O4-PRENYLPHLORISOBUTYROPHENONE_out_converted.sdf0.645767602263201263.313[-7.009, -6.388, -6.28, -6.271, -6.2, -6.123, -6.1, -6.069, -6.063, -6.054, -6.042, -6.031, -5.972, -5.862, -5.858, -5.776, -5.744, -5.721, -5.663, -5.644]
348CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=O)C(C)(C)CCC1CPD-881_out_converted.sdf0.3584576846860857284.44300000000004[-6.049, -6.012, -5.991, -5.983, -5.967, -5.953, -5.916, -5.857, -5.827, -5.78, -5.753, -5.651, -5.639, -5.6, -5.598, -5.543, -5.505, -5.462, -5.431, -5.367]
349O=CN(O)CCC[P@@](=O)([O-])OCPD0-441_out_converted.sdf0.23971734174146445182.092[-5.21, -4.789, -4.639, -4.593, -4.566, -4.537, -4.522, -4.509, -4.492, -4.491, -4.405, -4.392, -4.373, -4.367, -4.361, -4.344, -4.323, -4.305, -4.271, -4.217]
350O=C([O-])/C(O)=C\c1ccccc1ENOL-PHENYLPYRUVATE_out_converted.sdf0.5046615260716135163.152[-5.941, -5.792, -5.681, -5.61, -5.608, -5.593, -5.539, -5.414, -5.364, -5.335, -5.302, -5.293, -5.272, -5.265, -5.213, -5.201, -5.097, -5.027, -5.014, -4.971]
351CCOC=OCPD-18958_out_converted.sdf0.4365645501026903574.07900000000001[-3.363, -3.355, -3.277, -3.266, -3.105, -3.057, -3.055, -3.051, -3.046, -3.036, -3.006, -2.981, -2.95, -2.925, -2.901, -2.875, -2.819, -2.793, -2.784, -2.762]
352CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1CPD-201_out_converted.sdf0.04912935098976127883.616[-9.338, -9.095, -9.022, -9.021, -8.932, -8.926, -8.925, -8.883, -8.864, -8.86, -8.757, -8.746, -8.737, -8.716, -8.708, -8.708, -8.706, -8.682, -8.679, -8.673]
353CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12CCPD-15461_out_converted.sdf0.09456552434770758917.14[-8.914, -8.707, -8.675, -8.673, -8.671, -8.577, -8.533, -8.493, -8.38, -8.292, -8.179, -8.11, -7.787, -7.781, -7.65, -7.593, -7.54, -7.523, -7.51, -7.445]
354C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)[O-])CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]CPD-6225_out_converted.sdf0.48458397450975904391.39600000000013[-7.743, -7.448, -6.55, -6.401, -6.323, -6.317, -6.261, -6.238, -6.169, -6.162, -6.154, -6.15, -6.148, -6.072, -6.012, -6.006, -5.961, -5.955, -5.937, -5.857]
355COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1OCPD-7027_out_converted.sdf0.7560099167404621284.26700000000005[-8.271, -7.839, -7.752, -7.401, -7.379, -7.322, -7.196, -7.012, -6.944, -6.89, -6.842, -6.821, -6.813, -6.786, -6.773, -6.75, -6.657, -6.585, -6.498, -6.489]
356C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1CPD-19194_out_converted.sdf0.10667582848189432620.6010000000002[-8.189, -8.138, -8.102, -8.02, -8.002, -7.773, -7.587, -7.581, -7.561, -7.555, -7.52, -7.468, -7.459, -7.451, -7.444, -7.419, -7.365, -7.346, -7.321, -7.309]
357CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(/C)CCC2=C(C)CCCC2(C)C)C(C)(C)CCC1CPD-20647_out_converted.sdf0.18116303892456992538.9040000000005[-6.823, -6.819, -6.68, -6.654, -6.622, -6.568, -6.562, -6.551, -6.496, -6.482, -6.411, -6.312, -6.304, -6.248, -6.235, -6.231, -6.212, -6.197, -6.157, -6.113]
358C[C@@](O)(CC(=O)[O-])C(=O)[O-]CPD-31_out_converted.sdf0.4474769364935636146.09799999999998[-4.696, -4.544, -4.515, -4.476, -4.432, -4.394, -4.387, -4.349, -4.345, -4.339, -4.3, -4.235, -4.211, -4.174, -4.127, -4.104, -4.102, -4.081, -4.059, -4.037]
359C[C@@H]1CO1R-12-EPOXYPROPANE_out_converted.sdf0.3672874408817204458.08[-2.973, -2.853, -2.832, -2.737, -2.719, -2.674, -2.659, -2.657, -2.653, -2.61, -2.567, -2.543, -2.522, -2.521, -2.484, -2.476, -2.412, -2.3, -2.282, -2.223]
360C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CC15610_out_converted.sdf0.5073817571558579402.66300000000024[-7.198, -6.935, -6.89, -6.856, -6.819, -6.808, -6.765, -6.743, -6.725, -6.713, -6.625, -6.557, -6.515, -6.51, -6.403, -6.393, -6.337, -6.33, -6.28, -6.203]
361CC/C=C\C[C@@H]1O/C1=C\C=C\CCCCCCCC(=O)[O-]CPD-728_out_converted.sdf0.31308456458644135291.41099999999994[-5.334, -5.211, -5.16, -5.157, -5.157, -5.15, -5.11, -5.096, -5.094, -5.082, -5.036, -5.025, -5.02, -5.014, -5.009, -4.962, -4.949, -4.931, -4.891, -4.885]
362O=C([O-])CC[C@H]1NC=NC1=O4-IMIDAZOLONE-5-PROPIONATE_out_converted.sdf0.5128607142948541155.13299999999998[-5.596, -5.488, -5.164, -5.023, -4.963, -4.919, -4.872, -4.835, -4.771, -4.769, -4.755, -4.737, -4.697, -4.615, -4.604, -4.58, -4.531, -4.509, -4.49, -4.468]
363CC(=O)CC(C)(C)SC[C@H]([NH3+])C(=O)[O-]CPD-21122_out_converted.sdf0.6102623704331591219.30599999999998[-5.049, -5.047, -4.941, -4.874, -4.873, -4.86, -4.844, -4.827, -4.8, -4.796, -4.777, -4.769, -4.743, -4.736, -4.661, -4.632, -4.593, -4.582, -4.582, -4.535]
364C=C[C@](C)(O)CC/C=C(\C)CCC=C(C)CCPD-8843_out_converted.sdf0.6330935299160739222.37199999999996[-5.162, -4.925, -4.924, -4.886, -4.854, -4.85, -4.835, -4.755, -4.737, -4.719, -4.707, -4.702, -4.673, -4.662, -4.645, -4.643, -4.619, -4.607, -4.605, -4.534]
365CC(C)=CCC/C(C)=C\Cc1c(C)c(O)c2ccccc2c1OC05819_out_converted.sdf0.5414046212143497310.437[-6.704, -6.693, -6.617, -6.589, -6.567, -6.417, -6.387, -6.383, -6.377, -6.377, -6.36, -6.344, -6.279, -6.248, -6.22, -6.206, -6.115, -6.109, -6.036, -6.034]
366Cc1ncc(CO)c(=O)[nH]1CPD-15778_out_converted.sdf0.5559243992263088140.142[-5.745, -5.669, -5.159, -5.075, -5.057, -5.011, -4.858, -4.829, -4.82, -4.788, -4.776, -4.763, -4.713, -4.689, -4.674, -4.66, -4.639, -4.625, -4.601]
367O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]GLUCURONATE_out_converted.sdf0.3219498997333312193.13099999999997[-5.007, -4.924, -4.883, -4.874, -4.816, -4.79, -4.785, -4.777, -4.743, -4.742, -4.741, -4.706, -4.704, -4.702, -4.695, -4.689, -4.66, -4.59, -4.589, -4.578]
368O=C1O/C(=C(\Cl)C(=O)[O-])C=C1ClCPD-10636_out_converted.sdf0.444085240817202207.976[-5.517, -5.474, -5.343, -5.339, -5.254, -5.238, -5.126, -5.115, -5.099, -5.048, -4.998, -4.978, -4.935, -4.93, -4.901, -4.868, -4.862, -4.852, -4.837, -4.809]
369COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12C05299_out_converted.sdf0.8571972423386421300.398[-7.694, -7.505, -7.463, -7.083, -7.036, -7.007, -6.939, -6.594, -6.588, -6.578, -6.513, -6.386, -6.261, -6.227, -6.209, -6.197, -6.146, -6.117, -6.0]
370Nc1nc2[nH]cc(C(=O)O)c2c(=O)[nH]1C20248_out_converted.sdf0.4880399521623244194.14999999999998[-6.501, -6.141, -6.134, -6.084, -6.046, -6.017, -5.915, -5.839, -5.797, -5.772, -5.683, -5.679, -5.651, -5.624, -5.618, -5.609, -5.565, -5.545, -5.527, -5.452]
371CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-22003_out_converted.sdf0.0358541811903875241170.2480000000003[-7.554, -7.432, -7.379, -7.184, -7.14, -7.106, -7.097, -7.072, -7.067, -7.011, -6.978, -6.973, -6.967, -6.965, -6.954, -6.915, -6.825, -6.813, -6.801, -6.766]
372C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC05503_out_converted.sdf0.4649315087643358448.5120000000002[-8.209, -8.03, -7.963, -7.949, -7.921, -7.911, -7.859, -7.848, -7.811, -7.791, -7.737, -7.692, -7.672, -7.651, -7.616, -7.61, -7.555, -7.551, -7.542, -7.474]
373COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OCCPD-14860_out_converted.sdf0.6876342088718865388.3720000000002[-6.783, -6.758, -6.599, -6.586, -6.562, -6.538, -6.402, -6.3, -6.272, -6.226, -6.194, -6.159, -6.158, -6.096, -6.074, -6.07, -6.021, -6.008, -5.994, -5.94]
374Cc1cc(O)c(C(=O)O)cc1[O-]CPD-18272_out_converted.sdf0.6366870896091128167.14[-6.357, -5.889, -5.872, -5.661, -5.586, -5.577, -5.524, -5.453, -5.451, -5.414, -5.393, -5.392, -5.358, -5.259, -5.246, -5.209, -5.195, -5.181, -5.061, -5.011]
375COc1c(O)c(C)c(C/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1OCCPD-9958_out_converted.sdf0.0576634402264844865.3809999999996[-5.403, -5.399, -5.354, -5.348, -5.22, -5.191, -5.181, -5.148, -5.122, -5.115, -5.104, -5.086, -5.083, -5.07, -5.049, -5.049, -5.048, -5.046, -5.016, -5.007]
376NC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@](O)(NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1CPD-9125_out_converted.sdf0.19949288597424453431.4030000000003[-7.393, -7.348, -7.204, -7.136, -7.064, -7.028, -7.004, -6.906, -6.9, -6.883, -6.87, -6.865, -6.86, -6.833, -6.796, -6.76, -6.631, -6.623, -6.54, -6.5]
377[NH3+][C@@H](CO)C(=O)[O-]SER_out_converted.sdf0.37910103732857947105.09299999999999[-4.417, -4.394, -4.299, -4.191, -4.181, -4.12, -4.065, -4.019, -3.976, -3.975, -3.964, -3.955, -3.918, -3.894, -3.817, -3.757, -3.747, -3.719, -3.686, -3.653]
378Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CO)O2CPD-11960_out_converted.sdf0.32465010863909527446.71600000000035[-7.196, -6.267, -6.203, -6.189, -6.102, -6.028, -6.02, -6.002, -5.997, -5.974, -5.935, -5.919, -5.912, -5.901, -5.876, -5.86, -5.843, -5.839, -5.828, -5.808]
379NC(=O)OCC(O)(COC(N)=O)c1ccccc1C16582_out_converted.sdf0.6849547716892397254.24200000000002[-6.319, -6.184, -6.13, -6.119, -6.077, -6.039, -6.007, -5.999, -5.995, -5.918, -5.916, -5.908, -5.888, -5.858, -5.846, -5.806, -5.773, -5.771, -5.703, -5.69]
380O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12CPD-431_out_converted.sdf0.703733695428275269.23199999999997[-8.402, -7.904, -7.534, -7.367, -7.158, -7.157, -7.105, -7.051, -6.994, -6.969, -6.937, -6.934, -6.885, -6.799, -6.725, -6.707, -6.607, -6.606, -6.586, -6.519]
381C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1CPD-14053_out_converted.sdf0.3628643483841513241.251[-6.807, -6.463, -6.406, -6.354, -6.285, -6.194, -6.186, -6.166, -6.112, -6.055, -5.956, -5.928, -5.907, -5.888, -5.884, -5.861, -5.775, -5.741, -5.726, -5.666]
382Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1GDP-D-GLUCOSE_out_converted.sdf0.12363011343230146603.3270000000002[-9.265, -9.225, -9.221, -9.139, -9.128, -9.056, -8.899, -8.877, -8.871, -8.834, -8.833, -8.805, -8.796, -8.715, -8.71, -8.656, -8.655, -8.627, -8.617, -8.605]
383CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2OCPD-14130_out_converted.sdf0.5994697405481291170.252[-5.088, -4.965, -4.961, -4.895, -4.834, -4.812, -4.784, -4.777, -4.758, -4.712, -4.711, -4.702, -4.671, -4.612, -4.567, -4.541, -4.514, -4.478, -4.452, -4.438]
384C=C(C)[C@@H]1CCC(C)=C2CC[C@H](C)[C@H]2C1CPD-12888_out_converted.sdf0.5418461603175865204.35699999999997[-4.299, -4.178, -4.115, -4.114, -4.069, -4.044, -4.04, -3.998, -3.844, -3.837, -3.831, -3.819, -3.779, -3.758, -3.693, -3.563, -3.55, -3.496, -3.423, -3.171]
385O=P([O-])([O-])O[C@@H]1C[C@H](O)[C@@H](CO)O1DEOXY-D-RIBOSE-1-PHOSPHATE_out_converted.sdf0.48768259755381677212.094[-6.061, -5.311, -5.293, -5.247, -5.188, -5.082, -5.069, -5.055, -5.038, -5.029, -4.964, -4.953, -4.898, -4.88, -4.832, -4.791, -4.782, -4.739, -4.669, -4.575]
386CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCOCPD-17621_out_converted.sdf0.041253386585276391017.922999999999[-6.773, -6.75, -6.737, -6.732, -6.713, -6.692, -6.684, -6.641, -6.626, -6.622, -6.622, -6.597, -6.581, -6.578, -6.576, -6.558, -6.548, -6.541, -6.453, -6.437]
387CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]UDP-AA-GLUTAMATE_out_converted.sdf0.0563844692598463875.58[-9.465, -8.547, -8.408, -8.353, -8.316, -8.163, -8.087, -8.073, -8.055, -8.042, -8.024, -8.005, -7.988, -7.987, -7.959, -7.95, -7.884, -7.854, -7.851, -7.837]
388Cn1c(=O)[nH]c(=O)c2[nH]cnc213-METHYLXANTHINE_out_converted.sdf0.5233953855323817166.14[-6.019, -5.626, -5.446, -5.435, -5.212, -5.201, -5.189, -5.15, -5.143, -5.14, -5.13, -5.125, -5.122, -5.089, -5.068, -5.0, -4.983, -4.982, -4.981, -4.854]
389C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12CCPD-19689_out_converted.sdf0.26917850636569063554.7210000000005[-8.423, -8.394, -8.283, -8.265, -8.243, -8.189, -8.172, -8.167, -8.124, -8.096, -8.064, -8.02, -8.009, -7.978, -7.954, -7.952, -7.929, -7.894, -7.858, -7.802]
390CSCCCCCC/C=N\OCPDQT-405_out_converted.sdf0.2791582606825736175.29700000000003[-4.215, -4.127, -4.1, -4.012, -3.999, -3.965, -3.948, -3.932, -3.921, -3.916, -3.837, -3.801, -3.783, -3.773, -3.728, -3.708, -3.691, -3.662, -3.644, -3.643]
391C=C(C)CCO[P@](=O)([O-])OP(=O)([O-])[O-]DELTA3-ISOPENTENYL-PP_out_converted.sdf0.4452332502355171243.06799999999996[-5.371, -5.37, -5.349, -5.311, -5.294, -5.285, -5.268, -5.255, -5.173, -5.168, -5.163, -5.136, -5.129, -5.065, -5.06, -4.983, -4.843, -4.803, -4.794, -4.779]
392CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCOCPD6666-4_out_converted.sdf0.31312025195038495323.52099999999996[-5.195, -5.08, -5.054, -5.011, -4.907, -4.851, -4.828, -4.811, -4.797, -4.79, -4.773, -4.737, -4.727, -4.718, -4.699, -4.688, -4.617, -4.594, -4.579, -4.511]
393Cc1ncsc1CCOP(=O)([O-])[O-]THZ-P_out_converted.sdf0.6591973372087888221.17399999999998[-5.287, -5.123, -5.035, -4.896, -4.871, -4.802, -4.788, -4.784, -4.763, -4.709, -4.707, -4.685, -4.657, -4.644, -4.636, -4.632, -4.597, -4.538, -4.508, -4.466]
394CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1NCPD-19113_out_converted.sdf0.019209642202254535924.6689999999998[-9.156, -9.15, -9.116, -9.113, -8.973, -8.953, -8.932, -8.903, -8.875, -8.862, -8.856, -8.856, -8.838, -8.76, -8.752, -8.745, -8.719, -8.669, -8.661, -8.643]
395CCCCC/C=C\C/C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-17346_out_converted.sdf0.0284726059565134361067.9830000000002[-7.548, -7.431, -7.351, -7.332, -7.298, -7.276, -7.26, -7.258, -7.247, -7.241, -7.236, -7.23, -7.212, -7.197, -7.195, -7.147, -7.115, -7.106, -7.074, -7.049]
396CCCCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15655_out_converted.sdf0.04258242449863919929.7730000000001[-7.475, -7.393, -7.366, -7.32, -7.294, -7.259, -7.258, -7.235, -7.213, -7.205, -7.19, -7.175, -7.133, -7.13, -7.121, -7.084, -7.083, -7.056, -7.035, -6.983]
397CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16335_out_converted.sdf0.03683662255827281987.8530000000005[-8.108, -8.002, -7.959, -7.911, -7.899, -7.895, -7.884, -7.874, -7.868, -7.817, -7.814, -7.793, -7.793, -7.784, -7.718, -7.687, -7.685, -7.683, -7.672, -7.621]
398NC(=O)O[C@@H]1[C@@H](O)[C@@H](NC(=O)C[C@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](NC2=[NH+][C@H](C(=O)[O-])[C@@H]([C@@H](O)C[NH3+])N2)O[C@@H]1COCPD-12721_out_converted.sdf0.04051878060511494781.9340000000003[-7.732, -7.43, -7.279, -7.229, -7.126, -7.116, -7.106, -7.091, -7.08, -7.048, -7.04, -7.008, -6.984, -6.972, -6.901, -6.884, -6.833, -6.821, -6.82, -6.811]
399C[C@@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COCPD-286_out_converted.sdf0.7845458807537948362.4660000000002[-7.895, -7.599, -7.282, -6.743, -6.721, -6.642, -6.616, -6.574, -6.523, -6.517, -6.505, -6.485, -6.483, -6.413, -6.404, -6.4, -6.353, -6.314, -6.314, -6.213]
400CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]ISOVALERYL-COA_out_converted.sdf0.06246588380330386847.627[-8.591, -8.304, -8.254, -8.173, -8.125, -8.095, -8.082, -8.074, -7.999, -7.978, -7.942, -7.928, -7.879, -7.858, -7.803, -7.802, -7.795, -7.783, -7.754, -7.746]
401COc1cc(/C=C\COC(C)=O)ccc1OCPD-9875_out_converted.sdf0.7912352102069911222.23999999999998[-5.824, -5.803, -5.758, -5.712, -5.704, -5.53, -5.508, -5.442, -5.408, -5.389, -5.337, -5.298, -5.29, -5.277, -5.219, -5.214, -5.143, -5.142, -5.138, -5.112]
402CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)[O-])[C@@H](NC(C)=O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1OCPD0-1081_out_converted.sdf0.22305259055006188477.4430000000002[-7.579, -7.393, -7.037, -7.031, -6.747, -6.668, -6.666, -6.656, -6.27, -6.24, -6.19, -6.179, -6.085, -6.036, -5.987, -5.93, -5.884, -5.865, -5.807, -5.721]
403Nc1[nH]c(=O)[nH]c(=O)c1NCPD-20969_out_converted.sdf0.34240712407640395142.11799999999997[-5.753, -5.654, -5.598, -5.593, -5.526, -5.315, -5.06, -5.043, -4.993, -4.859, -4.85, -4.81, -4.804, -4.797, -4.793, -4.756, -4.681, -4.634, -4.63, -4.602]
404CC(C)C[C@@H](O)C(=O)[O-]CPD-17492_out_converted.sdf0.5420075230640985131.15099999999998[-5.139, -5.019, -4.84, -4.839, -4.7, -4.684, -4.657, -4.586, -4.571, -4.379, -4.361, -4.295, -4.29, -4.226, -4.22, -4.073, -4.068, -4.061, -4.059, -3.984]
405C[C@H](O)C(=O)CC(=O)C(=O)[O-]CPD-13044_out_converted.sdf0.36562353575136686159.117[-5.33, -5.068, -4.96, -4.934, -4.908, -4.791, -4.786, -4.755, -4.717, -4.7, -4.695, -4.629, -4.581, -4.581, -4.568, -4.554, -4.526, -4.511, -4.486, -4.461]
406C/C=C/C=C/C=C/[C@@H](O)C/C=C\C=OCPD-19920_out_converted.sdf0.3976580679431692192.25799999999998[-5.21, -5.18, -5.011, -4.98, -4.963, -4.956, -4.955, -4.937, -4.836, -4.83, -4.8, -4.767, -4.721, -4.703, -4.668, -4.629, -4.626, -4.612, -4.594, -4.589]
407C/C(=C/CO)CC[C@H]1[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2CC[C@@]1(C)OCPD-16977_out_converted.sdf0.5806580975303679376.62500000000017[-8.066, -7.042, -6.92, -6.802, -6.717, -6.679, -6.426, -6.4, -6.304, -6.146, -6.107, -6.105, -6.059, -6.029, -5.999, -5.945, -5.917, -5.801, -5.771, -5.731]
408CN(CCC[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=OC19605_out_converted.sdf0.31957751339465285385.3730000000001[-7.474, -7.357, -7.33, -7.126, -7.061, -6.987, -6.979, -6.931, -6.916, -6.878, -6.856, -6.806, -6.693, -6.65, -6.591, -6.454, -6.447, -6.439, -6.436, -6.34]
409CCNc1nc(N)nc(O)n1CPD-806_out_converted.sdf0.536869893069213155.16100000000003[-5.362, -5.235, -5.064, -4.991, -4.91, -4.902, -4.846, -4.764, -4.736, -4.65, -4.627, -4.616, -4.593, -4.589, -4.588, -4.538, -4.461, -4.454, -4.42, -4.392]
410O=P([O-])([O-])OC[C@H](O)COGLYCEROL-3P_out_converted.sdf0.4398756749125804170.057[-4.772, -4.74, -4.723, -4.662, -4.562, -4.481, -4.433, -4.416, -4.401, -4.393, -4.383, -4.332, -4.328, -4.322, -4.314, -4.31, -4.242, -4.179, -4.154, -4.118]
411CC(C)=CC[C@@H](/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C\C=C(C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)OCPD-18008_out_converted.sdf0.09781923415802371705.124[-5.593, -5.583, -5.577, -5.514, -5.47, -5.412, -5.403, -5.397, -5.396, -5.377, -5.361, -5.358, -5.333, -5.321, -5.301, -5.275, -5.268, -5.244, -5.215, -5.202]
412NC(=[NH2+])NCCCC[NH2+]CCC[NH3+]CPD-13489_out_converted.sdf0.15140871989606314190.31499999999997[-4.701, -4.693, -4.511, -4.445, -4.422, -4.404, -4.366, -4.33, -4.305, -4.296, -4.295, -4.292, -4.252, -4.233, -4.22, -4.206, -4.18, -4.177, -4.124, -4.123]
413CC(=C/C=C\C=C(C)\C=C/C=C(C)/C=C/[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)CCPD1F-133_out_converted.sdf0.19403496796217412600.8840000000001[-6.704, -6.685, -6.653, -6.513, -6.486, -6.459, -6.459, -6.389, -6.308, -6.303, -6.251, -6.245, -6.241, -6.24, -6.217, -6.211, -6.169, -6.162, -6.157, -6.143]
414CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12CCPD-4181_out_converted.sdf0.4670887848486889428.7450000000003[-7.801, -7.293, -7.203, -6.957, -6.944, -6.778, -6.735, -6.694, -6.662, -6.642, -6.58, -6.551, -6.49, -6.473, -6.446, -6.411, -6.41, -6.397, -6.361, -6.327]
415COC(=O)/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)OC16505_out_converted.sdf0.4084416569738603284.396[-5.932, -5.874, -5.771, -5.76, -5.73, -5.687, -5.684, -5.681, -5.668, -5.646, -5.643, -5.614, -5.608, -5.6, -5.574, -5.545, -5.508, -5.456, -5.453, -5.451]
416O=C([O-])/C=C\C(=O)[O-]MALEATE_out_converted.sdf0.35910182469264323114.05599999999998[-4.78, -4.779, -4.766, -4.649, -4.583, -4.549, -4.459, -4.432, -4.401, -4.383, -4.365, -4.319, -4.286, -4.247, -4.225, -4.221, -4.197, -4.166, -4.131, -4.095]
417[NH3+]CCSP(=O)([O-])[O-]CPD-3721_out_converted.sdf0.4688132895232115156.123[-4.183, -3.99, -3.967, -3.956, -3.882, -3.687, -3.686, -3.668, -3.64, -3.628, -3.628, -3.627, -3.614, -3.551, -3.539, -3.537, -3.509, -3.5, -3.425, -3.344]
418Nc1nc(Cl)nc(Nc2cccc(S(=O)(=O)[O-])c2)n1CPD-13993_out_converted.sdf0.7930726415658162300.70700000000005[-7.587, -7.101, -7.078, -7.048, -7.019, -6.932, -6.836, -6.819, -6.818, -6.817, -6.722, -6.653, -6.621, -6.613, -6.542, -6.54, -6.531, -6.517, -6.493, -6.492]
419C=CCCCCCCCCCCCCCCCCCPD-14229_out_converted.sdf0.2163747139318854252.4859999999999[-4.903, -4.802, -4.796, -4.745, -4.743, -4.6, -4.591, -4.567, -4.528, -4.525, -4.495, -4.467, -4.461, -4.453, -4.442, -4.421, -4.397, -4.396, -4.361, -4.264]
420Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O[C@H]1N2C19848_out_converted.sdf0.08968156896092444724.568[-8.767, -8.526, -8.363, -8.214, -8.081, -8.075, -8.047, -8.006, -8.003, -7.948, -7.926, -7.866, -7.849, -7.83, -7.774, -7.773, -7.761, -7.741, -7.688, -7.678]
421N[C@@]1(Cc2ccc(O)cc2)C(=O)NC(=O)NC1=NC[C@H](O)[C@H](O)[C@H](O)COCPD-20724_out_converted.sdf0.24302586596101625382.3730000000001[-7.645, -7.517, -7.463, -7.448, -7.321, -7.252, -7.187, -7.153, -7.054, -7.015, -7.004, -6.929, -6.886, -6.873, -6.871, -6.835, -6.775, -6.752, -6.715, -6.678]
422C[C@@H](O)CCC[C@H](O)c1c([O-])cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=OCPD-10165_out_converted.sdf0.49560411399529425386.35600000000017[-8.627, -8.209, -8.118, -7.999, -7.978, -7.976, -7.762, -7.629, -7.58, -7.482, -7.466, -7.463, -7.459, -7.32, -7.285, -7.236, -7.229, -7.19, -7.085, -6.972]
423Nc1ccccc1-c1cccc(O)c1OCPD-12476_out_converted.sdf0.48975647699440494201.225[-6.643, -6.629, -6.585, -6.502, -6.452, -6.429, -6.411, -6.367, -6.237, -6.188, -6.178, -6.148, -6.085, -6.06, -6.037, -5.996, -5.992, -5.984, -5.983, -5.907]
424O=C(/C=C\c1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OTRANS-CINNAMOYL-BETA-D-GLUCOSE_out_converted.sdf0.41802725380385297310.302[-7.516, -7.485, -7.39, -7.353, -7.346, -7.343, -7.326, -7.3, -7.283, -7.227, -7.227, -7.171, -7.137, -7.072, -7.054, -7.042, -7.037, -7.018, -6.967, -6.961]
425CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-1081_out_converted.sdf0.4733303524192622386.6640000000002[-7.645, -7.383, -6.841, -6.779, -6.723, -6.71, -6.674, -6.655, -6.633, -6.609, -6.604, -6.55, -6.535, -6.468, -6.422, -6.414, -6.362, -6.332, -6.274, -6.255]
426Nc1nc(N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR_out_converted.sdf0.276093194334895351.21200000000005[-7.181, -7.145, -7.059, -7.001, -6.962, -6.938, -6.844, -6.833, -6.727, -6.694, -6.639, -6.544, -6.43, -6.414, -6.408, -6.403, -6.329, -6.326, -6.314, -6.239]
427C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(=O)cc-4oc3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OCPD-7144_out_converted.sdf0.17282254358099358578.5230000000004[-9.759, -9.709, -9.65, -9.378, -9.077, -9.029, -8.977, -8.955, -8.841, -8.75, -8.738, -8.709, -8.695, -8.661, -8.655, -8.653, -8.628, -8.618, -8.486, -8.473]
428CCSOCPD-9311_out_converted.sdf0.475603996759922778.136[-3.171, -3.081, -2.945, -2.909, -2.897, -2.891, -2.887, -2.887, -2.747, -2.688, -2.65, -2.563, -2.515, -2.473, -2.447, -2.427, -2.423, -2.421, -2.401, -2.387]
429CC(C)=CCc1cc([C@@H](O)C(=O)[O-])ccc1OCPD-15502_out_converted.sdf0.7520640900304929235.259[-6.711, -6.612, -6.53, -6.517, -6.473, -6.318, -6.208, -6.125, -6.112, -6.051, -6.026, -5.994, -5.994, -5.95, -5.888, -5.801, -5.794, -5.793, -5.624]
430OCc1[nH]c(-c2ccc[nH]2)cc1OCPD-17011_out_converted.sdf0.5577519989215922178.19099999999997[-5.898, -5.477, -5.475, -5.364, -5.339, -5.31, -5.284, -5.265, -5.256, -5.242, -5.169, -5.145, -5.143, -5.142, -5.104, -5.092, -5.085, -5.067, -4.981, -4.841]
431C=CC1=C(C)[C@@H](CC2=N/C(=C/c3[nH]c(/C=C4\NC(=O)[C@H](C)\C4=C/C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O3Z-PHYCOERYTHROBILIN_out_converted.sdf0.3601289346300615584.6730000000003[-7.74, -7.639, -7.469, -7.393, -7.348, -7.314, -7.309, -7.282, -7.277, -7.228, -7.217, -7.217, -7.213, -7.207, -7.151, -7.118, -7.06, -7.041, -7.036, -7.001]
432CCCCC/C=C/C[C@@H]1O[C@@H]1CCCCCCCC(=O)OC14825_out_converted.sdf0.2756113534588767296.4509999999999[-5.595, -5.528, -5.327, -5.309, -5.307, -5.304, -5.239, -5.196, -5.188, -5.133, -5.108, -5.042, -5.007, -4.98, -4.975, -4.967, -4.943, -4.918, -4.906, -4.857]
433O=C[C@H](O)[C@H](O)[C@H](O)COCPD-15818_out_converted.sdf0.3258384035161683150.12999999999997[-4.953, -4.559, -4.347, -4.301, -4.278, -4.241, -4.233, -4.19, -4.19, -4.17, -4.169, -4.147, -4.143, -4.14, -4.129, -4.025, -4.006, -3.969, -3.919, -3.892]
434CC(C)(CO)[C@@H](O)C(=O)[O-]L-PANTOATE_out_converted.sdf0.4890654687484365147.14999999999998[-4.557, -4.549, -4.465, -4.461, -4.452, -4.428, -4.427, -4.406, -4.376, -4.363, -4.237, -4.235, -4.224, -4.114, -4.096, -4.055, -4.054, -4.051, -4.027, -4.021]
435N[C@@H](CS/C(Cc1c[nH]c2ccccc12)=N\O)C(=O)NCC(=O)OC21663_out_converted.sdf0.21601239123581834350.40000000000015[-7.396, -7.177, -7.074, -6.904, -6.798, -6.755, -6.748, -6.723, -6.587, -6.576, -6.57, -6.556, -6.554, -6.552, -6.548, -6.514, -6.473, -6.442, -6.388, -6.34]
436Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OAMP_out_converted.sdf0.47443540770680326345.208[-7.648, -7.21, -7.207, -7.155, -7.091, -7.072, -7.023, -6.984, -6.936, -6.929, -6.929, -6.899, -6.885, -6.88, -6.864, -6.853, -6.791, -6.772, -6.767, -6.723]
437O=C([O-])[C@H](Cc1ccc(O)cc1)N(O)OCPD-7070_out_converted.sdf0.5604964452417301212.181[-6.129, -6.063, -6.059, -6.003, -5.996, -5.995, -5.986, -5.952, -5.827, -5.761, -5.756, -5.656, -5.651, -5.637, -5.621, -5.542, -5.533, -5.484, -5.432, -5.346]
438C=CC(C)(C)[C@@]12C[C@@H](O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)N[C@]31N(OC)c1ccccc12C22172_out_converted.sdf0.49768049084690796435.48400000000015[-6.935, -6.802, -6.782, -6.65, -6.641, -6.565, -6.548, -6.311, -6.305, -6.286, -6.282, -6.219, -6.217, -6.153, -6.138, -6.046, -6.045, -6.04, -6.021, -5.96]
439O=C([O-])CCC(=O)CC(=O)[O-]3-KETO-ADIPATE_out_converted.sdf0.40308022344579497158.10899999999998[-5.134, -5.09, -5.072, -5.07, -5.027, -5.002, -4.897, -4.868, -4.85, -4.82, -4.779, -4.777, -4.756, -4.736, -4.71, -4.689, -4.65, -4.622, -4.612, -4.509]
440C=C(C)[C@@H]1CC=C(C)CC1CPD-4886_out_converted.sdf0.48503449155951595136.23799999999997[-6.684, -5.775, -5.73, -5.334, -5.226, -4.995, -4.979, -4.928, -4.896, -4.869, -4.744, -4.714, -4.712, -4.443, -4.403, -4.325, -4.233, -4.183, -4.173, -4.073]
441CCCCCCCCCCCCCCCCCHEPTADECANE-CPD_out_converted.sdf0.29031715960806453240.4749999999999[-4.638, -4.507, -4.472, -4.456, -4.424, -4.399, -4.371, -4.346, -4.343, -4.317, -4.306, -4.306, -4.288, -4.285, -4.263, -4.243, -4.217, -4.214, -4.092, -4.035]
442O=C([O-])OHCO3_out_converted.sdf0.3859178578026133461.016000000000005[-3.291, -3.264, -3.191, -3.141, -3.044, -2.967, -2.928, -2.909, -2.907, -2.894, -2.891, -2.891, -2.887, -2.884, -2.794, -2.786, -2.775, -2.775, -2.749, -2.74]
443CCCCCCCC/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15436_out_converted.sdf0.04066465609094685971.8540000000003[-7.453, -7.409, -7.381, -7.329, -7.293, -7.241, -7.173, -7.171, -7.169, -7.168, -7.126, -7.111, -7.107, -7.102, -7.069, -7.068, -7.047, -7.036, -7.022, -6.933]
444CCCCCCCC(=O)N[C@H]1CCOC1=OCPD-10785_out_converted.sdf0.5325245199992242227.30399999999997[-6.063, -6.058, -5.937, -5.89, -5.783, -5.719, -5.481, -5.463, -5.451, -5.268, -5.26, -5.214, -5.094, -5.089, -5.075, -5.054, -5.025, -5.011, -5.01, -4.957]
445CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)[O-]CPD-731_out_converted.sdf0.6364643421251337209.26499999999996[-6.197, -5.838, -5.616, -5.594, -5.556, -5.428, -5.342, -5.342, -5.324, -5.268, -5.263, -5.26, -5.252, -5.229, -5.207, -5.185, -5.174, -5.094, -5.074, -5.069]
446CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2CPD-18415_out_converted.sdf0.2186418443510268508.56400000000036[-6.983, -6.952, -6.932, -6.851, -6.812, -6.774, -6.773, -6.632, -6.581, -6.412, -6.4, -6.376, -6.351, -6.281, -6.277, -6.275, -6.132, -6.121, -6.096, -6.094]
447CC1=C(/C=C/C(C)=C/C=C/C(C)=C\CO)C(C)(C)CCC1C16682_out_converted.sdf0.6605933879271789286.45900000000006[-6.431, -6.258, -6.158, -6.027, -5.897, -5.886, -5.848, -5.838, -5.823, -5.8, -5.763, -5.762, -5.757, -5.744, -5.739, -5.714, -5.706, -5.693, -5.664, -5.65]
448C/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)COCPD-4206_out_converted.sdf0.2575059776961849429.32600000000014[-7.945, -7.513, -7.462, -7.425, -7.407, -7.394, -7.382, -7.378, -7.353, -7.297, -7.189, -7.168, -7.119, -7.005, -6.973, -6.959, -6.926, -6.894, -6.873, -6.861]
449O=C([O-])[C@@H]1CCCCN1OCPD-22664_out_converted.sdf0.5113191816944376144.15000000000003[-5.566, -5.389, -5.168, -5.161, -5.038, -5.033, -4.949, -4.827, -4.774, -4.748, -4.745, -4.731, -4.62, -4.596, -4.53, -4.486, -4.446, -4.43, -4.37, -4.369]
450O=c1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O)c1CPD-7843_out_converted.sdf0.14111370113250277594.5220000000003[-8.846, -8.612, -8.503, -8.446, -8.36, -8.236, -8.13, -8.04, -7.864, -7.858, -7.819, -7.807, -7.802, -7.733, -7.732, -7.642, -7.641, -7.631, -7.542, -7.512]
451CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@@H]1OCPD-13227_out_converted.sdf0.1071941999028993627.5970000000002[-8.068, -8.027, -7.97, -7.953, -7.912, -7.891, -7.855, -7.854, -7.659, -7.636, -7.582, -7.559, -7.555, -7.535, -7.52, -7.517, -7.44, -7.382, -7.304, -7.303]
452CCCCOCN(C(=O)CCl)c1c(CC)cccc1CCCPD-18941_out_converted.sdf0.38922809246015416311.85300000000007[-5.634, -5.566, -5.557, -5.472, -5.463, -5.379, -5.372, -5.333, -5.304, -5.299, -5.29, -5.26, -5.198, -5.171, -5.17, -5.145, -5.111, -5.099, -5.076, -5.065]
453CSCC[C@@H]([NH3+])C(=O)[O-]CPD-218_out_converted.sdf0.5074221251678239149.215[-4.396, -4.228, -4.127, -3.976, -3.904, -3.863, -3.799, -3.729, -3.72, -3.706, -3.69, -3.659, -3.652, -3.649, -3.641, -3.571, -3.534, -3.488, -3.465, -3.459]
454O=C([O-])C(=O)[C@@H](O)C(=O)[O-]CPD-66_out_converted.sdf0.31595187984759643146.05399999999997[-5.131, -5.077, -5.027, -4.955, -4.922, -4.786, -4.734, -4.725, -4.701, -4.696, -4.666, -4.655, -4.616, -4.607, -4.577, -4.529, -4.452, -4.439, -4.386, -4.333]
455CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCC(=O)[O-]3-HYDROXYPIMELYL-COA_out_converted.sdf0.04003147003631122920.6539999999998[-8.724, -7.932, -7.84, -7.78, -7.774, -7.726, -7.707, -7.673, -7.655, -7.65, -7.649, -7.643, -7.624, -7.621, -7.577, -7.567, -7.553, -7.491, -7.449, -7.42]
456CC(=O)N(O)C[C@@H](O)C[P@@](=O)([O-])OCPD-15962_out_converted.sdf0.28493241786480933212.11799999999997[-4.956, -4.953, -4.941, -4.94, -4.931, -4.918, -4.904, -4.902, -4.883, -4.863, -4.827, -4.819, -4.816, -4.809, -4.805, -4.767, -4.736, -4.715, -4.714, -4.67]
457CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CC[C@H]1OCPD-21412_out_converted.sdf0.05672453608248201955.7229999999996[-8.907, -8.866, -8.705, -8.64, -8.64, -8.578, -8.576, -8.535, -8.513, -8.444, -8.437, -8.425, -8.413, -8.381, -8.368, -8.332, -8.329, -8.283, -8.26, -8.26]
458C=C(C)[C@@H]1CC=C(C)[C@@H](O)C1CPD-10051_out_converted.sdf0.5714094454139361152.23699999999997[-6.664, -6.166, -5.399, -5.295, -5.17, -5.058, -5.046, -5.012, -4.914, -4.871, -4.864, -4.8, -4.794, -4.782, -4.779, -4.755, -4.711, -4.648, -4.59, -4.47]
459CC(=O)N[C@@H](COC(C)=O)C(=O)[O-]CPD-22303_out_converted.sdf0.5051162375749114188.15899999999996[-5.032, -4.99, -4.944, -4.908, -4.901, -4.901, -4.896, -4.888, -4.8, -4.797, -4.768, -4.76, -4.741, -4.703, -4.702, -4.645, -4.644, -4.621, -4.62, -4.566]
460C/C=C1\C=[N+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/O)C(=O)OC421-DEHYDROGEISSOSCHIZINE_out_converted.sdf0.377019448857135351.4260000000001[-7.504, -7.371, -6.924, -6.751, -6.593, -6.573, -6.507, -6.48, -6.477, -6.43, -6.389, -6.325, -6.265, -6.229, -6.159, -6.087, -6.084, -6.07, -6.026, -6.002]
461CCCCCC/C=C/C=C\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15685_out_converted.sdf0.03281724746787278967.8220000000003[-7.582, -7.533, -7.505, -7.463, -7.346, -7.255, -7.253, -7.235, -7.232, -7.228, -7.192, -7.145, -7.121, -7.11, -7.094, -7.075, -7.07, -7.051, -7.042, -6.997]
462CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1CCPD-428_out_converted.sdf0.5968713332540655386.5290000000001[-5.538, -5.416, -5.075, -5.065, -5.018, -4.959, -4.867, -4.696, -4.694, -4.586, -4.577, -4.412, -4.402, -4.379, -4.369, -4.336, -4.322, -4.237, -4.231, -4.219]
463O=C([O-])CC(=O)C(=O)[O-]OXALACETIC_ACID_out_converted.sdf0.29066971693972443130.05499999999998[-4.804, -4.763, -4.703, -4.702, -4.666, -4.61, -4.54, -4.456, -4.444, -4.434, -4.372, -4.353, -4.315, -4.282, -4.268, -4.266, -4.258, -4.232, -4.178, -4.121]
464O=[P@]1(NCCCl)OCCCN1CCClC07047_out_converted.sdf0.605720669080109261.08899999999994[-5.06, -4.892, -4.874, -4.827, -4.78, -4.778, -4.747, -4.717, -4.698, -4.637, -4.633, -4.579, -4.569, -4.566, -4.53, -4.511, -4.45, -4.447, -4.426, -4.38]
465Oc1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2CPD-14837_out_converted.sdf0.8710302017307681370.35700000000014[-8.587, -7.939, -7.923, -7.922, -7.334, -7.297, -7.25, -7.216, -7.174, -7.168, -7.126, -7.007, -7.003, -6.941, -6.938, -6.897, -6.879, -6.846, -6.824, -6.801]
466O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12LUTEOLIN-7-O-BETA-D-GLUCOSIDE_out_converted.sdf0.26064521759487536448.3800000000001[-8.811, -8.76, -8.657, -8.646, -8.609, -8.583, -8.198, -8.158, -8.119, -8.047, -8.033, -7.906, -7.804, -7.788, -7.778, -7.775, -7.633, -7.609, -7.593, -7.522]
467N[C@@H](CCC(=O)N[C@@H](CS[S@](=O)O)C(=O)NCC(=O)O)C(=O)OC21787_out_converted.sdf0.17011235505478517371.3930000000001[-6.499, -6.468, -6.418, -6.363, -6.349, -6.321, -6.315, -6.314, -6.3, -6.292, -6.209, -6.207, -6.143, -6.092, -6.062, -6.012, -6.011, -5.952, -5.882, -5.877]
468C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(=O)cc(O[C@@H]5O[C@H](COC(=O)c6ccc(O)cc6)[C@@H](O)[C@H](O)[C@H]5O)cc-4oc3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OCPD-16559_out_converted.sdf0.053834192013903964892.7690000000007[-10.488, -10.374, -10.26, -10.174, -10.11, -10.068, -10.044, -10.022, -10.008, -9.979, -9.95, -9.949, -9.947, -9.895, -9.871, -9.835, -9.774, -9.76, -9.729, -9.709]
469O=C([O-])C1=C/C(=C/C=N/CCc2ccc(O)c(O)c2)C[C@@H](C(=O)[O-])N1CPD-8659_out_converted.sdf0.41532266659205597344.32300000000004[-7.545, -7.432, -7.236, -7.213, -7.204, -7.195, -7.176, -7.145, -7.081, -7.054, -7.023, -7.015, -6.953, -6.904, -6.856, -6.837, -6.796, -6.722, -6.718, -6.571]
470C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1OQUERCITRIN_out_converted.sdf0.29258738149328795447.3720000000002[-8.433, -8.4, -8.094, -8.023, -7.996, -7.966, -7.792, -7.749, -7.702, -7.686, -7.675, -7.635, -7.623, -7.592, -7.504, -7.488, -7.474, -7.473, -7.459, -7.411]
471CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C/C/C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-22054_out_converted.sdf0.0280120876839680571144.0810000000001[-7.339, -7.32, -7.304, -7.239, -7.157, -7.143, -7.12, -7.09, -7.083, -7.072, -7.069, -7.019, -6.964, -6.953, -6.928, -6.927, -6.915, -6.911, -6.828, -6.827]
472O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21CPD-19294_out_converted.sdf0.6942181481628672272.25600000000003[-7.925, -7.651, -7.611, -7.531, -7.366, -7.312, -7.173, -7.144, -7.143, -7.128, -7.011, -6.896, -6.87, -6.855, -6.825, -6.818, -6.805, -6.757, -6.706, -6.544]
473Cc1cccc(C(=O)O)c1OC14088_out_converted.sdf0.639001665426546152.149[-7.172, -5.93, -5.531, -5.488, -5.488, -5.472, -5.459, -5.42, -5.275, -5.101, -5.078, -5.066, -5.019, -5.012, -4.992, -4.894, -4.796, -4.789, -4.757, -4.697]
474CC(=O)[C@](C)(O)C(=O)OC00900_out_converted.sdf0.4923143190593354132.11499999999998[-5.242, -5.178, -4.781, -4.757, -4.539, -4.429, -4.394, -4.378, -4.375, -4.373, -4.356, -4.233, -4.213, -4.153, -4.145, -4.143, -4.142, -4.108, -4.069, -4.055]
475Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1DATP_out_converted.sdf0.3482692018599621487.1510000000002[-8.296, -8.235, -8.036, -7.983, -7.973, -7.959, -7.896, -7.805, -7.694, -7.563, -7.529, -7.517, -7.47, -7.432, -7.403, -7.386, -7.36, -7.337, -7.257, -7.227]
476C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@@H](O)COCPD-16843_out_converted.sdf0.8136852079446698332.48400000000004[-7.67, -7.541, -7.019, -6.965, -6.694, -6.474, -6.432, -6.432, -6.403, -6.364, -6.361, -6.182, -6.126, -6.118, -6.107, -6.08, -6.073, -6.056, -6.029, -5.934]
477OC[C@H]1O[C@@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1OCPD-1862_out_converted.sdf0.19371315064013184368.41100000000006[-7.761, -7.732, -7.65, -7.633, -7.559, -7.383, -7.306, -7.296, -7.262, -7.219, -7.148, -7.133, -7.075, -7.06, -7.003, -6.993, -6.991, -6.975, -6.949, -6.789]
478C[C@@H](C[NH3+])C(=O)[O-]CPD-466_out_converted.sdf0.423573987026759103.12099999999998[-4.587, -4.247, -4.244, -4.2, -4.174, -4.078, -4.007, -3.961, -3.959, -3.92, -3.815, -3.798, -3.785, -3.777, -3.763, -3.655, -3.621, -3.61, -3.539, -3.536]
479C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1CPD490-7_out_converted.sdf0.23068379139021003403.39200000000017[-8.083, -8.064, -7.971, -7.951, -7.863, -7.831, -7.823, -7.796, -7.763, -7.762, -7.756, -7.718, -7.703, -7.702, -7.624, -7.555, -7.548, -7.408, -7.359, -7.347]
480O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O[P@](=O)([O-])O[P@](=O)([O-])O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]CPD-11937_out_converted.sdf0.1621948667063403727.9130000000005[-7.281, -6.842, -6.617, -6.525, -6.502, -6.451, -6.383, -6.348, -6.289, -6.222, -6.198, -6.114, -6.047, -6.046, -5.947, -5.903, -5.898, -5.85, -5.817, -5.788]
481CCCCC/C=C\C/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC05280_out_converted.sdf0.03517398536567986945.8160000000004[-7.828, -7.77, -7.758, -7.71, -7.707, -7.671, -7.601, -7.545, -7.503, -7.49, -7.479, -7.479, -7.477, -7.474, -7.455, -7.455, -7.433, -7.375, -7.327, -7.327]
482COC(=O)c1ccccc1OCPD-6442_out_converted.sdf0.6143884490200855152.14899999999997[-6.695, -6.356, -5.669, -5.552, -5.345, -5.345, -5.336, -5.31, -5.28, -5.105, -5.003, -4.991, -4.94, -4.903, -4.839, -4.796, -4.753, -4.669, -4.565, -4.403]
483O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1OCPD-15886_out_converted.sdf0.6329031876359167288.255[-8.154, -7.99, -7.807, -7.748, -7.58, -7.56, -7.558, -7.463, -7.273, -7.187, -7.053, -7.034, -7.022, -7.006, -7.003, -6.925, -6.922, -6.879, -6.875, -6.872]
484C/C(C=O)=C\CC[C@H](C)/C=C/OC22225_out_converted.sdf0.3889976898562119168.23600000000002[-5.131, -4.682, -4.615, -4.55, -4.473, -4.465, -4.415, -4.398, -4.385, -4.367, -4.363, -4.355, -4.331, -4.323, -4.308, -4.28, -4.261, -4.248, -4.177, -4.173]
485C=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@H](C(=O)N3C)C2(C)CCPD-20813_out_converted.sdf0.40496649955064107412.9420000000002[-5.827, -5.804, -5.77, -5.724, -5.632, -5.454, -5.241, -5.209, -5.174, -5.058, -5.045, -5.033, -5.027, -4.974, -4.941, -4.939, -4.933, -4.908, -4.893, -4.863]
486O=C1CCCCCO1CPD-101_out_converted.sdf0.44070632929283715114.144[-3.649, -3.639, -3.581, -3.49, -3.339, -3.334, -3.305, -3.261, -3.22, -3.185, -3.134, -3.042, -3.036, -2.989, -2.932, -2.913, -2.784, -2.778, -2.757, -2.691]
487CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)CC(C)CCPD-19027_out_converted.sdf0.08833776345283353608.7220000000001[-7.416, -7.201, -7.2, -7.109, -7.085, -7.037, -7.02, -7.013, -7.006, -7.003, -6.969, -6.939, -6.897, -6.881, -6.818, -6.817, -6.812, -6.771, -6.761, -6.718]
488CCCCC/C=C/C=C/[C@@H](CCCCCCCC(=O)[O-])OOCPD-13768_out_converted.sdf0.21455306386589879311.44199999999995[-5.737, -5.5, -5.314, -5.258, -5.214, -5.204, -5.203, -5.179, -5.152, -5.146, -5.076, -5.064, -5.049, -5.039, -5.031, -4.994, -4.982, -4.967, -4.927, -4.916]
489CCCC(=O)CC(=O)N[C@@H](CCO)C(=O)[O-]CPD-10804_out_converted.sdf0.48641433111856885230.23999999999995[-5.35, -5.244, -5.215, -5.21, -5.182, -5.163, -5.148, -5.142, -5.005, -4.989, -4.977, -4.962, -4.938, -4.936, -4.879, -4.822, -4.805, -4.774, -4.756, -4.741]
490C[C@H](CNC(N)=O)C(=O)[O-]3-UREIDO-ISOBUTYRATE_out_converted.sdf0.482330269649622145.138[-5.499, -5.298, -5.165, -5.031, -4.983, -4.969, -4.883, -4.841, -4.811, -4.81, -4.791, -4.728, -4.624, -4.567, -4.526, -4.519, -4.501, -4.479, -4.459, -4.459]
491Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H]([NH3+])[C@H]1OCPD-10079_out_converted.sdf0.460208091133999345.232[-7.367, -7.263, -7.255, -7.232, -7.087, -7.069, -7.051, -7.016, -6.989, -6.945, -6.886, -6.883, -6.864, -6.834, -6.827, -6.769, -6.71, -6.699, -6.682, -6.552]
492O=C([O-])[C@H](O)Cc1cnc[nH]1IMIDAZOLE-LACTATE_out_converted.sdf0.5312336370814306155.133[-5.624, -5.164, -5.104, -5.065, -5.0, -4.948, -4.896, -4.887, -4.872, -4.824, -4.8, -4.778, -4.693, -4.641, -4.634, -4.59, -4.57, -4.493, -4.49, -4.464]
493CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12CCPD-15450_out_converted.sdf0.23086916087166878622.8840000000001[-7.907, -7.865, -7.821, -7.662, -7.661, -7.645, -7.585, -7.572, -7.552, -7.508, -7.492, -7.467, -7.424, -7.405, -7.347, -7.339, -7.305, -7.27, -7.227, -7.184]
494CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-10284_out_converted.sdf0.03774076543750464987.8530000000003[-6.965, -6.949, -6.864, -6.824, -6.746, -6.727, -6.725, -6.692, -6.69, -6.649, -6.641, -6.617, -6.591, -6.584, -6.557, -6.551, -6.522, -6.488, -6.48, -6.448]
495COc1cccc(OC)c1OCPD-12797_out_converted.sdf0.6994965906696747154.165[-5.773, -5.048, -5.018, -4.778, -4.769, -4.76, -4.754, -4.625, -4.6, -4.496, -4.475, -4.47, -4.46, -4.446, -4.423, -4.395, -4.327, -4.309, -4.304, -4.266]
496OC1CCCC1CYCLOPENTANOL_out_converted.sdf0.4644899319371969586.134[-4.693, -4.465, -4.391, -4.304, -4.244, -4.225, -4.18, -4.131, -4.125, -3.998, -3.919, -3.899, -3.871, -3.824, -3.713, -3.682, -3.525, -3.485, -3.471, -3.46]
497C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CC17332_out_converted.sdf0.6057954268486565416.6460000000003[-7.69, -7.327, -7.247, -7.02, -6.987, -6.983, -6.96, -6.935, -6.932, -6.93, -6.924, -6.897, -6.84, -6.825, -6.819, -6.809, -6.769, -6.751, -6.74, -6.728]
498CC(=O)N[C@H](C)[C@H](C)OCPD-15904_out_converted.sdf0.5491272276182658131.17499999999998[-4.887, -4.431, -4.386, -4.266, -4.208, -4.202, -4.101, -4.068, -4.065, -4.042, -4.032, -4.029, -4.019, -3.984, -3.928, -3.924, -3.862, -3.836, -3.768, -3.76]
499CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-719_out_converted.sdf0.5625738426133637448.68800000000033[-8.0, -7.986, -7.866, -7.63, -7.619, -7.618, -7.571, -7.536, -7.532, -7.481, -7.431, -7.419, -7.406, -7.383, -7.363, -7.326, -7.29, -7.24, -7.228, -7.187]
500CC(C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]([C@H](O)C[C@H]3C)[C@@](C)(O)C/C=C/12CPD-16668_out_converted.sdf0.7140639705833786306.49000000000007[-6.446, -5.341, -5.268, -5.261, -5.017, -4.991, -4.953, -4.814, -4.706, -4.666, -4.587, -4.567, -4.49, -4.32, -4.303, -4.161, -4.12, -4.056, -3.982, -3.91]
501C=C(C)[C@H]1CC=C(C)C(=O)C1CPD-10037_out_converted.sdf0.5247132375688095150.22099999999998[-5.997, -5.916, -5.692, -5.639, -5.555, -5.439, -5.435, -5.382, -5.247, -5.19, -5.081, -4.967, -4.923, -4.783, -4.767, -4.748, -4.663, -4.631, -4.608, -4.552]
502C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]CPD-15384_out_converted.sdf0.11353928485835295488.5420000000002[-7.026, -7.004, -7.003, -6.986, -6.921, -6.916, -6.91, -6.875, -6.868, -6.853, -6.842, -6.804, -6.788, -6.75, -6.746, -6.743, -6.737, -6.702, -6.654, -6.646]
503O=Cc1ccc(C(=O)O)o1C20449_out_converted.sdf0.6163612258594083140.09399999999997[-5.551, -5.519, -5.272, -5.175, -5.107, -5.016, -5.003, -4.966, -4.79, -4.75, -4.734, -4.614, -4.614, -4.591, -4.52, -4.408, -4.382, -4.374, -4.333, -4.252]
504CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12CC05498_out_converted.sdf0.7974869874244623330.468[-7.499, -7.289, -7.047, -6.738, -6.658, -6.494, -6.44, -6.426, -6.414, -6.4, -6.381, -6.346, -6.315, -6.31, -6.307, -6.29, -6.226, -6.178, -6.115]
505C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2CCPD-17697_out_converted.sdf0.5589811430146876415.66200000000026[-8.061, -7.905, -7.782, -7.705, -7.589, -7.545, -7.537, -7.425, -7.339, -7.307, -7.297, -7.271, -7.262, -7.248, -7.191, -7.168, -7.162, -7.109, -7.098]
506CC(C)(CCO)SC[C@H]([NH3+])C(=O)[O-]CPD-21113_out_converted.sdf0.5399441981614749207.295[-4.821, -4.543, -4.466, -4.43, -4.413, -4.411, -4.396, -4.386, -4.378, -4.358, -4.356, -4.349, -4.325, -4.302, -4.293, -4.29, -4.273, -4.266, -4.221, -4.201]
507COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12C05302_out_converted.sdf0.832809135520442302.41400000000004[-7.502, -7.321, -6.967, -6.781, -6.774, -6.71, -6.695, -6.635, -6.551, -6.438, -6.42, -6.37, -6.174, -6.149, -6.096, -6.088, -6.078, -6.044, -6.019, -5.992]
508O=C([O-])CC(=O)NC(=O)[O-]CPD-21689_out_converted.sdf0.40676112002330483145.07[-5.088, -5.069, -4.997, -4.858, -4.798, -4.789, -4.752, -4.732, -4.677, -4.597, -4.594, -4.585, -4.544, -4.477, -4.443, -4.417, -4.406, -4.392, -4.339, -4.268]
509CC/C=C/CC=OCIS-3-HEXENAL_out_converted.sdf0.386287799133378198.145[-4.827, -4.788, -4.49, -4.268, -4.258, -4.084, -3.984, -3.938, -3.931, -3.874, -3.871, -3.807, -3.677, -3.674, -3.668, -3.64, -3.58, -3.5, -3.479, -3.383]
510CC(C)[C@H](C)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12CCPD-19795_out_converted.sdf0.3277219842948221543.7430000000003[-8.164, -7.912, -7.736, -7.571, -7.501, -7.472, -7.42, -7.405, -7.4, -7.292, -7.258, -7.225, -7.143, -7.113, -7.101, -7.086, -7.08, -7.017, -6.988, -6.922]
511O=C(CO)[C@](O)(CO)COP(=O)([O-])[O-]CPD-22555_out_converted.sdf0.3902586178844133228.09299999999996[-4.909, -4.901, -4.796, -4.791, -4.787, -4.77, -4.767, -4.758, -4.749, -4.715, -4.698, -4.663, -4.646, -4.643, -4.638, -4.636, -4.616, -4.609, -4.575, -4.505]
512COc1cc(/C=C/C=O)cc(O)c1O5-HYDROXY-CONIFERALDEHYDE_out_converted.sdf0.4323265531115412194.18599999999998[-5.787, -5.717, -5.635, -5.618, -5.545, -5.36, -5.33, -5.262, -5.24, -5.199, -5.188, -5.101, -5.095, -5.062, -5.046, -5.007, -4.995, -4.977, -4.929, -4.915]
513[NH3+]CCc1ccc(Oc2ccc(O)cc2)c(I)c1CPD-11405_out_converted.sdf0.8277912067358569356.183[-6.681, -6.574, -6.529, -6.424, -6.391, -6.114, -6.055, -5.982, -5.805, -5.69, -5.657, -5.544, -5.543, -5.523, -5.482, -5.481, -5.468, -5.416, -5.406, -5.39]
514Cn1cnc(CC(=O)O)c1C05828_out_converted.sdf0.6309347857834691140.142[-5.443, -5.391, -5.358, -4.914, -4.804, -4.715, -4.679, -4.624, -4.604, -4.532, -4.368, -4.364, -4.35, -4.319, -4.295, -4.196, -4.172, -4.125, -4.054]
515O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OD-galactopyranose-6-phosphate_out_converted.sdf0.3659419181635425258.119[-6.387, -6.237, -6.18, -6.125, -6.124, -6.112, -6.07, -6.062, -6.028, -6.003, -5.979, -5.941, -5.931, -5.887, -5.885, -5.876, -5.869, -5.863, -5.858, -5.757]
516CCCCC/C=C\C[C@H](O)[C@H](O)C/C=C\C/C=C/CCCC(=O)OC14774_out_converted.sdf0.30572275377319935338.48800000000017[-5.78, -5.605, -5.587, -5.498, -5.429, -5.428, -5.425, -5.378, -5.34, -5.329, -5.322, -5.318, -5.3, -5.263, -5.227, -5.224, -5.163, -5.144, -5.133, -5.111]
517[NH3+]CCCCNC(=O)CC[C@H]([NH3+])C(=O)[O-]GAMMA-GLUTAMYL-PUTRESCINE_out_converted.sdf0.3625098425120696218.277[-5.537, -5.486, -5.472, -5.395, -5.353, -5.338, -5.332, -5.212, -5.139, -5.132, -5.079, -5.063, -5.036, -5.026, -5.011, -5.004, -4.996, -4.932, -4.917, -4.825]
518O=C([O-])[C@H](O)[C@H](O)[C@H](O)CClCPD-12673_out_converted.sdf0.4050419167359371183.56699999999998[-5.365, -4.936, -4.884, -4.875, -4.862, -4.821, -4.804, -4.733, -4.711, -4.696, -4.664, -4.622, -4.577, -4.494, -4.478, -4.465, -4.456, -4.438, -4.423, -4.361]
519O=C(CO)[C@H](O)COD-ERYTHRULOSE_out_converted.sdf0.3984649849703679120.10399999999998[-4.639, -4.472, -4.361, -4.326, -4.192, -4.176, -4.176, -4.166, -4.165, -4.152, -4.145, -4.144, -4.061, -4.046, -4.029, -4.029, -4.028, -3.992, -3.97, -3.902]
520C[C@H](CC=O)[C@@H](N)C(=O)NCCCC[C@H](N)C(=O)OC20279_out_converted.sdf0.30490864589376415273.33299999999997[-6.301, -6.194, -6.093, -5.974, -5.974, -5.973, -5.963, -5.926, -5.924, -5.918, -5.895, -5.864, -5.808, -5.726, -5.699, -5.684, -5.681, -5.68, -5.666, -5.652]
521C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)CCPD-13925_out_converted.sdf0.31409012354501487504.62000000000035[-5.741, -5.399, -5.397, -5.396, -5.353, -5.178, -5.167, -5.157, -5.084, -5.075, -5.002, -4.988, -4.972, -4.963, -4.947, -4.934, -4.919, -4.836, -4.715, -4.699]
522CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3CPD-16016_out_converted.sdf0.07219068052354677691.182[-6.819, -6.798, -6.657, -6.65, -6.6, -6.592, -6.543, -6.514, -6.472, -6.423, -6.4, -6.399, -6.393, -6.387, -6.379, -6.362, -6.355, -6.353, -6.31, -6.294]
523C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3CPD-14505_out_converted.sdf0.10170323152576957642.7390000000004[-8.847, -8.736, -8.305, -8.294, -8.277, -8.172, -8.12, -8.108, -8.096, -7.996, -7.962, -7.936, -7.921, -7.869, -7.848, -7.827, -7.806, -7.795, -7.752, -7.645]
524CCCCCCCCCCCCCCCC=OPALMITALDEHYDE_out_converted.sdf0.282397391847312240.43099999999993[-4.575, -4.489, -4.484, -4.38, -4.371, -4.358, -4.319, -4.298, -4.264, -4.258, -4.249, -4.225, -4.221, -4.211, -4.211, -4.179, -4.157, -4.154, -4.149, -4.104]
525COc1cc(O)c2c(O)c3c(=O)cc(C)oc3cc2c1OCPD-18243_out_converted.sdf0.46931774160152473288.255[-7.625, -7.159, -7.146, -6.975, -6.971, -6.927, -6.91, -6.843, -6.779, -6.771, -6.759, -6.704, -6.665, -6.568, -6.567, -6.557, -6.487, -6.486, -6.425, -6.409]
526O=c1c([O-])c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12MYRICETIN_out_converted.sdf0.41725713800698855317.22900000000004[-7.965, -7.964, -7.517, -7.45, -7.434, -7.428, -7.412, -7.38, -7.341, -7.319, -7.269, -7.252, -7.1, -7.1, -7.019, -7.019, -6.987, -6.98, -6.96, -6.929]
527CC1(C)[C@@H]2CC(=O)[C@@]1(C)C[C@H]2OCPD-14062_out_converted.sdf0.5928811009662462168.236[-5.411, -5.265, -5.117, -5.111, -5.027, -5.001, -4.958, -4.957, -4.946, -4.77, -4.697, -4.691, -4.677, -4.672, -4.627, -4.624, -4.578, -4.576, -4.552, -4.482]
528COc1ccccc1OCPD-400_out_converted.sdf0.6127725486570803124.13899999999997[-6.271, -5.866, -5.776, -5.476, -5.414, -5.021, -4.906, -4.775, -4.632, -4.581, -4.533, -4.5, -4.464, -4.46, -4.447, -4.388, -4.362, -4.341, -4.307, -4.257]
529C=C[C@](C)(O)CCC=C(C)CCPD-8996_out_converted.sdf0.6171290071333284154.253[-5.421, -5.346, -5.114, -4.715, -4.631, -4.48, -4.434, -4.426, -4.392, -4.383, -4.367, -4.328, -4.324, -4.319, -4.316, -4.298, -4.291, -4.275, -4.261, -4.198]
530O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]RIBOSE-5P_out_converted.sdf0.3081278416220579228.09299999999993[-5.313, -5.217, -4.997, -4.988, -4.978, -4.973, -4.973, -4.951, -4.929, -4.891, -4.89, -4.882, -4.875, -4.854, -4.853, -4.826, -4.793, -4.791, -4.782, -4.764]
531O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OC20237_out_converted.sdf0.1818654851464695422.276[-7.639, -7.52, -7.478, -7.469, -7.434, -7.377, -7.228, -7.171, -7.086, -7.025, -6.971, -6.955, -6.899, -6.879, -6.854, -6.799, -6.79, -6.786, -6.773, -6.706]
532O=C([O-])C1=C/C(=C\C=N\[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])C[C@@H](C(=O)[O-])N1CPD-8671_out_converted.sdf0.31517208175867273387.3240000000001[-8.295, -8.272, -8.254, -8.199, -8.173, -8.095, -8.058, -8.054, -8.028, -8.022, -7.967, -7.953, -7.946, -7.926, -7.912, -7.904, -7.886, -7.811, -7.803, -7.702]
533O=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1OCPD-13811_out_converted.sdf0.3906142602127589343.28800000000007[-7.629, -7.53, -7.482, -7.446, -7.442, -7.431, -7.399, -7.376, -7.37, -7.353, -7.347, -7.291, -7.271, -7.17, -7.163, -7.074, -7.069, -7.058, -7.015, -6.929]
534C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1CPD-8222_out_converted.sdf0.5850353786269087170.25199999999998[-5.714, -5.539, -5.355, -5.118, -5.103, -5.092, -5.038, -4.928, -4.879, -4.874, -4.867, -4.853, -4.839, -4.831, -4.81, -4.69, -4.604, -4.517, -4.489, -4.428]
535C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12CCPD-7275_out_converted.sdf0.044733638026459361212.153[-8.519, -8.487, -8.466, -8.385, -8.331, -8.298, -8.269, -8.265, -8.226, -8.218, -8.217, -8.215, -8.204, -8.178, -8.139, -8.102, -8.097, -8.028, -7.982, -7.956]
536COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1CPD-4564_out_converted.sdf0.20446730289626375531.4460000000003[-8.255, -8.16, -8.115, -8.085, -8.052, -8.022, -7.982, -7.973, -7.955, -7.925, -7.916, -7.855, -7.851, -7.791, -7.782, -7.753, -7.737, -7.721, -7.718, -7.659]
537COc1ccc2c(c1)OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4CPD-3944_out_converted.sdf0.8697322119887198314.29300000000006[-8.412, -7.821, -7.451, -7.24, -7.116, -7.093, -6.984, -6.979, -6.898, -6.861, -6.824, -6.711, -6.634, -6.611, -6.51, -6.403, -6.359, -6.319, -6.307, -6.281]
538O=C([O-])/C=C\c1c[nH]cn1UROCANATE_out_converted.sdf0.5408488913582382137.11799999999997[-5.801, -5.27, -5.119, -5.067, -4.887, -4.816, -4.782, -4.738, -4.709, -4.669, -4.648, -4.453, -4.401, -4.392, -4.348, -4.306, -4.287, -4.217, -4.193, -4.163]
539O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]CPD-15633_out_converted.sdf0.3219498997333312193.13099999999997[-5.13, -5.038, -4.994, -4.974, -4.959, -4.948, -4.935, -4.916, -4.896, -4.894, -4.874, -4.857, -4.851, -4.807, -4.75, -4.746, -4.733, -4.732, -4.716, -4.698]
540Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2OCPD-7088_out_converted.sdf0.3798209289711677322.269[-7.961, -7.934, -7.882, -7.525, -7.52, -7.401, -7.378, -7.317, -7.314, -7.293, -7.07, -7.033, -7.017, -6.994, -6.986, -6.979, -6.973, -6.92, -6.882, -6.843]
541O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]CPD-534_out_converted.sdf0.23811737244006112569.9710000000002[-7.621, -7.605, -7.557, -7.188, -7.077, -7.041, -7.001, -6.919, -6.887, -6.62, -6.501, -6.354, -6.346, -6.331, -6.257, -6.245, -6.087, -5.967, -5.942, -5.933]
542CCCCC[C@H](O)CCCCCCOCPD-17647_out_converted.sdf0.5347445114924245202.33799999999994[-5.09, -4.959, -4.948, -4.848, -4.838, -4.818, -4.775, -4.741, -4.739, -4.682, -4.661, -4.654, -4.63, -4.616, -4.589, -4.578, -4.575, -4.52, -4.467, -4.467]
543CCCCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=OC20499_out_converted.sdf0.4345275787922416372.3730000000001[-8.107, -7.514, -7.468, -7.423, -7.397, -7.338, -7.192, -7.079, -7.077, -7.008, -6.998, -6.988, -6.953, -6.943, -6.892, -6.86, -6.853, -6.836, -6.749, -6.661]
544[NH3+][C@@H](C[C@@H](O)C(=O)[O-])C(=O)[O-]L-ERYTHRO-4-HYDROXY-GLUTAMATE_out_converted.sdf0.42673156953907815162.12099999999998[-5.251, -5.194, -5.096, -5.027, -4.981, -4.98, -4.807, -4.804, -4.786, -4.786, -4.685, -4.669, -4.562, -4.558, -4.541, -4.46, -4.46, -4.457, -4.442, -4.388]
545CC[C@@H](O)/C=C/C=C/C/C=C/C/C=C/C=C/[C@H](CCCC(=O)[O-])OOCPD66-69_out_converted.sdf0.217625595352712349.4470000000002[-5.703, -5.626, -5.621, -5.507, -5.437, -5.416, -5.378, -5.269, -5.176, -5.137, -5.127, -5.125, -5.066, -5.043, -5.034, -5.016, -4.967, -4.965, -4.931, -4.912]
546C/C1=C/C=C(/C(C)C)CC/C(C)=C\CC1CPD-8745_out_converted.sdf0.5251120435563917204.35699999999997[-4.065, -3.867, -3.781, -3.744, -3.696, -3.686, -3.58, -3.494, -3.416, -3.377, -3.375, -3.364, -3.36, -3.313, -3.294, -3.186, -3.138, -3.115, -3.007, -2.956]
547O=C([O-])CFCPD-12709_out_converted.sdf0.390206990353710777.03399999999999[-3.615, -3.462, -3.347, -3.343, -3.322, -3.289, -3.272, -3.272, -3.191, -3.172, -3.119, -3.077, -3.001, -2.99, -2.948, -2.943, -2.896, -2.877, -2.864, -2.846]
548C[N+](C)(C)[C@@H](Cc1cnc(SO)[nH]1)C(=O)[O-]CPD-19388_out_converted.sdf0.5309168937443188245.304[-5.571, -5.507, -5.481, -5.48, -5.379, -5.31, -5.308, -5.256, -5.24, -5.236, -5.222, -5.2, -5.131, -5.074, -5.009, -4.951, -4.947, -4.944, -4.928, -4.771]
549O=C([O-])C/C=C\C=C(/O)C(=O)[O-]CPD-787_out_converted.sdf0.2949301419487541170.11999999999995[-5.812, -5.478, -5.366, -5.34, -5.329, -5.271, -5.18, -5.115, -5.079, -5.025, -5.007, -4.991, -4.931, -4.92, -4.886, -4.882, -4.87, -4.86, -4.859, -4.772]
550[NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1CPD-13022_out_converted.sdf0.5202747812820151607.975[-6.651, -6.605, -6.3, -6.072, -6.048, -5.917, -5.891, -5.875, -5.853, -5.72, -5.712, -5.706, -5.696, -5.622, -5.601, -5.594, -5.581, -5.53, -5.516, -5.458]
551Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1GTP_out_converted.sdf0.2374840794669478519.1490000000001[-8.812, -8.767, -8.751, -8.562, -8.438, -8.376, -8.201, -8.128, -7.862, -7.857, -7.775, -7.754, -7.666, -7.656, -7.601, -7.572, -7.562, -7.537, -7.521, -7.438]
552CC[C@@H](C)CCCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1COCPD-19946_out_converted.sdf0.5138385530857704258.35799999999995[-6.067, -6.036, -5.899, -5.863, -5.823, -5.74, -5.727, -5.713, -5.696, -5.668, -5.662, -5.66, -5.619, -5.618, -5.612, -5.581, -5.563, -5.494, -5.476, -5.38]
553CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC[C@H](C)CCO[P@](=O)([O-])OP(=O)([O-])[O-]Dolichol-PP_out_converted.sdf0.0439080294435749831266.868999999999[-5.9, -5.897, -5.781, -5.754, -5.688, -5.658, -5.587, -5.573, -5.57, -5.563, -5.547, -5.547, -5.494, -5.462, -5.455, -5.452, -5.446, -5.431, -5.419, -5.401]
554CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CCPD66-27_out_converted.sdf0.7432960287150391330.4680000000001[-7.675, -6.964, -6.936, -6.782, -6.781, -6.667, -6.587, -6.532, -6.504, -6.405, -6.359, -6.355, -6.323, -6.285, -6.234, -6.217, -6.213, -6.196, -6.177, -6.107]
555O=C([O-])CCO3-HYDROXY-PROPIONATE_out_converted.sdf0.4303509870304232489.07[-3.97, -3.877, -3.801, -3.758, -3.658, -3.628, -3.619, -3.596, -3.577, -3.5, -3.481, -3.455, -3.428, -3.404, -3.393, -3.38, -3.351, -3.329, -3.288, -3.232]
556C[C@H]1[C@@H]2C[C@@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C)[C@H]([C@H](C)C[C@H](C)[C@@H](O)CC(=O)c3ccc(N)cc3)OC(=O)CC(=O)CCCC(=O)CCC[C@@H](O)C[C@@H](O)C[C@@](O)(C[C@@H]1O)O2CPD-17193_out_converted.sdf0.0638220501253527918.1779999999998[-9.95, -9.337, -9.276, -9.245, -9.025, -8.682, -8.579, -8.411, -8.176, -8.073, -7.752, -7.678, -7.595, -7.594, -7.533, -7.433, -7.381, -7.256, -7.179, -7.151]
557CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\CCCCCCCCCPD-2188_out_converted.sdf0.028143485075021072755.0869999999993[-6.734, -6.555, -6.429, -6.416, -6.374, -6.373, -6.331, -6.326, -6.308, -6.292, -6.292, -6.292, -6.291, -6.279, -6.26, -6.228, -6.223, -6.222, -6.167, -6.153]
558CCC/C=C\C/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-10254_out_converted.sdf0.040190835789556636997.8920000000003[-7.558, -7.552, -7.508, -7.468, -7.437, -7.411, -7.268, -7.228, -7.21, -7.19, -7.119, -7.115, -7.085, -7.082, -7.064, -7.062, -7.053, -6.995, -6.98, -6.967]
559OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1OC00185_out_converted.sdf0.24325846760776557342.297[-6.743, -6.683, -6.635, -6.634, -6.623, -6.601, -6.6, -6.494, -6.481, -6.469, -6.356, -6.313, -6.283, -6.248, -6.222, -6.218, -6.197, -6.166, -6.121, -6.12]
560C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-13188_out_converted.sdf0.16684349393830306488.43900000000014[-8.148, -7.821, -7.793, -7.763, -7.614, -7.56, -7.551, -7.406, -7.371, -7.296, -7.261, -7.243, -7.2, -7.186, -7.15, -7.032, -7.013, -6.997, -6.819, -6.805]
561O=CC[S@](=O)[O-]CPD-15830_out_converted.sdf0.3379276705700448107.10999999999999[-3.905, -3.744, -3.489, -3.422, -3.398, -3.366, -3.354, -3.294, -3.272, -3.271, -3.235, -3.205, -3.192, -3.159, -3.158, -3.146, -3.076, -3.07, -3.053, -2.996]
562CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COCPD-13612_out_converted.sdf0.3823314677825661302.52299999999997[-5.504, -5.243, -5.231, -5.167, -5.159, -5.095, -5.047, -5.045, -5.043, -5.039, -5.03, -5.021, -4.998, -4.938, -4.919, -4.873, -4.849, -4.814, -4.793, -4.727]
563CCCCC/C=C/C/C=C\C/C=C\C=C/[C@H](CCCC(=O)NCCO)OOCPD-22251_out_converted.sdf0.11241531012837082379.54100000000017[-5.204, -5.004, -4.986, -4.954, -4.95, -4.863, -4.862, -4.849, -4.835, -4.8, -4.798, -4.753, -4.743, -4.715, -4.705, -4.691, -4.686, -4.666, -4.613, -4.58]
564CCCCC/C=C/C(=O)N(O)CCC[NH3+]CPD-21027_out_converted.sdf0.2740830305618331215.31699999999995[-5.191, -5.064, -4.973, -4.929, -4.927, -4.898, -4.821, -4.778, -4.754, -4.706, -4.696, -4.681, -4.68, -4.67, -4.659, -4.655, -4.648, -4.62, -4.614, -4.593]
565OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO[C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OCPD-13375_out_converted.sdf0.068235437585980621062.924000000001[-9.476, -9.474, -9.447, -9.387, -9.373, -9.366, -9.365, -9.363, -9.353, -9.258, -9.243, -9.153, -9.152, -9.13, -9.123, -9.084, -9.029, -8.964, -8.952, -8.944]
566N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCNCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O)C(=O)OC16563_out_converted.sdf0.023275393446352852780.9720000000003[-6.933, -6.711, -6.644, -6.576, -6.572, -6.569, -6.566, -6.561, -6.535, -6.526, -6.523, -6.523, -6.522, -6.511, -6.501, -6.464, -6.445, -6.424, -6.406, -6.401]
567CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-18813_out_converted.sdf0.5288705700557075418.6620000000003[-7.225, -7.175, -7.172, -7.001, -6.866, -6.796, -6.781, -6.71, -6.665, -6.656, -6.62, -6.608, -6.599, -6.593, -6.575, -6.522, -6.521, -6.478, -6.473, -6.361]
568NC1CCN(C(=O)O)CC1C16837_out_converted.sdf0.5059171780871965144.17399999999995[-5.15, -4.719, -4.684, -4.665, -4.615, -4.57, -4.502, -4.448, -4.423, -4.386, -4.368, -4.353, -4.324, -4.311, -4.309, -4.278, -4.178, -4.153, -4.143, -4.114]
569C[C@H]1O[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=OCPD-663_out_converted.sdf0.19117751878654574546.2710000000002[-9.657, -9.246, -9.121, -8.991, -8.924, -8.921, -8.808, -8.698, -8.599, -8.593, -8.508, -8.507, -8.493, -8.475, -8.462, -8.44, -8.433, -8.359, -8.33, -8.307]
570Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3O[P@@](=O)([O-])O[C@H]32)c(=O)[nH]1CPD-3709_out_converted.sdf0.5082950759688919344.20000000000005[-8.058, -7.757, -7.702, -7.639, -7.631, -7.542, -7.535, -7.422, -7.404, -7.36, -7.356, -7.295, -7.291, -7.272, -7.142, -7.101, -7.086, -7.043, -7.007, -6.987]
571CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CO[P@](=O)([O-])OP(=O)([O-])[O-]CPD-9610_out_converted.sdf0.04875869808244364856.1390000000002[-5.34, -5.088, -5.078, -5.074, -5.032, -5.008, -4.986, -4.985, -4.971, -4.968, -4.959, -4.944, -4.935, -4.905, -4.896, -4.88, -4.871, -4.87, -4.869, -4.858]
572Nc1nc2c(c(=O)[nH]1)N[C@H](C(=O)[O-])CN2CPD0-1699_out_converted.sdf0.39579765635726555210.17299999999997[-6.407, -6.306, -6.261, -6.062, -6.054, -5.999, -5.935, -5.927, -5.908, -5.802, -5.676, -5.669, -5.668, -5.619, -5.584, -5.533, -5.529, -5.526, -5.515, -5.509]
573Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)COP(=O)([O-])[O-])CN2DIHYDRONEOPTERIN-P_out_converted.sdf0.3342510524592788333.1970000000001[-7.312, -7.251, -7.235, -7.088, -7.071, -7.039, -7.025, -6.93, -6.906, -6.876, -6.817, -6.736, -6.73, -6.723, -6.709, -6.68, -6.673, -6.664, -6.661, -6.573]
574COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc32)cc1OCPD-15799_out_converted.sdf0.7992652234375786316.377[-7.665, -7.427, -7.187, -7.157, -6.875, -6.863, -6.815, -6.736, -6.668, -6.66, -6.51, -6.498, -6.462, -6.442, -6.276, -6.276, -6.26, -6.257, -6.253, -6.09]
575CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1CPD-21814_out_converted.sdf0.07649370919554939625.0790000000001[-6.646, -6.531, -6.513, -6.491, -6.445, -6.419, -6.359, -6.356, -6.333, -6.316, -6.252, -6.248, -6.247, -6.215, -6.203, -6.201, -6.159, -6.138, -6.104, -6.093]
576C=CC/C([S-])=N\OS(=O)(=O)[O-]CPD-12139_out_converted.sdf0.11896544181855324195.22099999999998[-4.864, -4.847, -4.707, -4.652, -4.621, -4.604, -4.598, -4.55, -4.421, -4.403, -4.387, -4.349, -4.268, -4.221, -4.104, -4.082, -4.024, -4.005, -3.993, -3.978]
577Nc1c(C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OPHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE_out_converted.sdf0.43504536477090616336.173[-7.252, -7.064, -7.01, -6.999, -6.889, -6.821, -6.797, -6.785, -6.739, -6.645, -6.633, -6.632, -6.621, -6.612, -6.544, -6.544, -6.511, -6.477, -6.412, -6.326]
578C[N+](C)(C)[C@@H](Cc1cnc(SO)[nH]1)C(=O)OC21731_out_converted.sdf0.5250919630801586246.312[-5.515, -5.442, -5.372, -5.366, -5.333, -5.219, -5.199, -5.156, -5.091, -5.067, -5.055, -5.0, -4.981, -4.945, -4.926, -4.907, -4.882, -4.798, -4.797, -4.77]
579O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1OD-MYO-INOSITOL-13-BISPHOSPHATE_out_converted.sdf0.35153814203799216336.082[-6.488, -6.468, -6.417, -6.392, -6.21, -6.209, -6.186, -6.161, -6.12, -6.083, -6.039, -6.026, -6.023, -5.935, -5.928, -5.863, -5.857, -5.856, -5.833, -5.713]
580COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2CO)ccc1OCPD-8908_out_converted.sdf0.7339839204860419360.40600000000006[-7.081, -6.978, -6.823, -6.777, -6.748, -6.677, -6.577, -6.444, -6.397, -6.33, -6.326, -6.305, -6.265, -6.247, -6.241, -6.202, -6.196, -6.185, -6.131, -6.078]
581CCCCCCCCCCCCCC[C@@H](O)C=OCPD-14766_out_converted.sdf0.3630353312083724256.42999999999995[-4.859, -4.803, -4.749, -4.654, -4.65, -4.627, -4.616, -4.505, -4.501, -4.491, -4.453, -4.443, -4.437, -4.42, -4.412, -4.372, -4.355, -4.343, -4.272, -4.185]
582Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1DGMP_out_converted.sdf0.48722952717227735345.208[-7.589, -7.535, -7.493, -7.422, -7.223, -7.217, -7.208, -7.207, -7.178, -7.015, -7.004, -6.99, -6.961, -6.905, -6.879, -6.837, -6.781, -6.753, -6.676, -6.67]
583COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@H]2CO)ccc1OCPD-17077_out_converted.sdf0.7386660123988238371.36500000000007[-7.808, -7.694, -7.555, -7.34, -7.301, -7.255, -6.949, -6.877, -6.844, -6.814, -6.741, -6.724, -6.644, -6.635, -6.625, -6.561, -6.509, -6.484, -6.482, -6.41]
584CCCCCCCC/C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-19169_out_converted.sdf0.028573662429405681041.9450000000002[-7.124, -7.026, -7.015, -6.989, -6.971, -6.911, -6.873, -6.872, -6.824, -6.806, -6.787, -6.781, -6.762, -6.756, -6.733, -6.705, -6.705, -6.698, -6.636, -6.62]
585Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1GUANOSINE-5DP-3DP_out_converted.sdf0.21443826260216606597.1120000000002[-7.799, -7.64, -7.602, -7.558, -7.544, -7.453, -7.447, -7.349, -7.265, -7.146, -7.138, -7.132, -7.109, -7.075, -7.039, -7.038, -6.984, -6.98, -6.793, -6.748]
586CC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21CCPD-21322_out_converted.sdf0.39545390526101226442.72800000000024[-6.381, -6.292, -6.13, -5.99, -5.863, -5.86, -5.852, -5.845, -5.825, -5.808, -5.804, -5.802, -5.734, -5.684, -5.654, -5.638, -5.629, -5.593, -5.583, -5.577]
587CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3CPD-4578_out_converted.sdf0.44117295429848896396.6590000000002[-7.259, -7.108, -7.026, -6.81, -6.804, -6.736, -6.723, -6.591, -6.581, -6.51, -6.507, -6.494, -6.469, -6.454, -6.448, -6.443, -6.399, -6.39, -6.388, -6.381]
588O=C([O-])[C@H](O)c1ccc(O)c(O)c1CPD-11879_out_converted.sdf0.5040420826901415183.13899999999998[-6.307, -6.163, -6.068, -6.002, -5.934, -5.758, -5.682, -5.644, -5.489, -5.475, -5.438, -5.402, -5.333, -5.309, -5.175, -5.166, -5.164, -5.015, -4.972]
589CC1=C(C/C=C(/C)CCC[C@H](C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)COS(=O)(=O)[O-])C(=O)c2ccccc2C1=OCPD-18196_out_converted.sdf0.04333157290855512882.325[-6.509, -6.445, -6.441, -6.4, -6.385, -6.373, -6.366, -6.362, -6.355, -6.329, -6.317, -6.304, -6.286, -6.261, -6.258, -6.257, -6.214, -6.203, -6.173, -6.157]
590CC=C1OC(C)=C(O)C1=OCPD-10206_out_converted.sdf0.5153317013517896140.13799999999998[-5.215, -5.193, -5.126, -5.071, -5.03, -4.996, -4.781, -4.759, -4.707, -4.682, -4.564, -4.561, -4.536, -4.511, -4.47, -4.454, -4.403, -4.392, -4.356, -4.349]
591CC(C)[C@H](NO)C(=O)[O-]CPD-4862_out_converted.sdf0.46998296955105956132.13899999999998[-5.273, -5.152, -4.577, -4.546, -4.531, -4.523, -4.499, -4.497, -4.422, -4.318, -4.318, -4.251, -4.239, -4.181, -4.156, -4.151, -4.115, -4.092, -4.058, -4.054]
592CC/C=C/C[C@@H](O)/C=C/C=C/C=C/C=C\[C@H]1O[C@H]1C/C=C/CCC(=O)[O-]CPD66-75_out_converted.sdf0.3121065024091239357.4700000000002[-5.799, -5.757, -5.588, -5.452, -5.445, -5.434, -5.402, -5.401, -5.349, -5.261, -5.249, -5.213, -5.207, -5.202, -5.2, -5.18, -5.179, -5.173, -5.165, -4.973]
593COc1cc(O)c2c(=O)c(O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1CPD-14937_out_converted.sdf0.7018892881992465374.34500000000014[-7.038, -7.033, -7.007, -6.993, -6.993, -6.979, -6.977, -6.934, -6.925, -6.841, -6.798, -6.725, -6.672, -6.626, -6.61, -6.513, -6.441, -6.426, -6.39, -6.389]
594CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3ZYMOSTEROL_out_converted.sdf0.4988495885093363384.6480000000002[-7.326, -7.03, -6.986, -6.886, -6.836, -6.798, -6.793, -6.761, -6.734, -6.706, -6.671, -6.517, -6.489, -6.487, -6.426, -6.401, -6.395, -6.382, -6.334, -6.272]
595CCCCCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15661_out_converted.sdf0.03342028629943665927.7570000000002[-7.812, -7.673, -7.638, -7.625, -7.579, -7.577, -7.562, -7.551, -7.547, -7.535, -7.528, -7.503, -7.497, -7.496, -7.458, -7.448, -7.445, -7.362, -7.354, -7.339]
596O=C([O-])[C@H](O)CC[NH2+][C@@H](CC[N@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-]CPD-7227_out_converted.sdf0.3607036273462682303.29100000000005[-6.109, -6.079, -6.049, -6.01, -5.902, -5.877, -5.82, -5.806, -5.804, -5.803, -5.795, -5.725, -5.683, -5.634, -5.624, -5.549, -5.519, -5.513, -5.498, -5.433]
597OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OCPD-13559_out_converted.sdf0.29015285452995804180.156[-5.757, -5.565, -5.309, -5.187, -5.18, -5.142, -5.096, -4.987, -4.984, -4.972, -4.933, -4.923, -4.914, -4.909, -4.908, -4.881, -4.813, -4.792, -4.787, -4.787]
598CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-11837_out_converted.sdf0.571518920465388432.68900000000025[-7.299, -7.005, -6.977, -6.95, -6.945, -6.825, -6.774, -6.746, -6.744, -6.743, -6.733, -6.693, -6.691, -6.624, -6.569, -6.54, -6.509, -6.476, -6.446, -6.439]
599CC[C@@]12C=CC[N@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32VINDOLINE_out_converted.sdf0.4940911750886141457.54700000000025[-6.739, -6.49, -6.365, -6.336, -6.252, -6.246, -6.147, -5.916, -5.832, -5.791, -5.726, -5.704, -5.699, -5.653, -5.644, -5.636, -5.573, -5.573, -5.556, -5.488]
600Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1CPD-1962_out_converted.sdf0.6368099492481563274.272[-8.474, -7.484, -7.063, -7.041, -7.019, -7.012, -6.972, -6.859, -6.789, -6.757, -6.738, -6.688, -6.65, -6.64, -6.493, -6.419, -6.399, -6.377, -6.342, -6.333]
601O=C([O-])[C@H]1C[C@@H](O)C[NH2+]1CIS-4-HYDROXY-D-PROLINE_out_converted.sdf0.3862789525194606131.13099999999997[-5.563, -4.927, -4.864, -4.799, -4.651, -4.607, -4.596, -4.58, -4.333, -4.322, -4.306, -4.305, -4.247, -4.224, -4.208, -4.127, -4.108, -4.096, -4.082, -4.074]
602C[C@@H](N)C(=O)OC01401_out_converted.sdf0.451352187737707789.09399999999998[-4.524, -4.372, -4.169, -4.064, -4.054, -4.037, -4.034, -3.961, -3.917, -3.89, -3.809, -3.737, -3.723, -3.722, -3.708, -3.674, -3.673, -3.628, -3.597, -3.584]
603O=C([O-])/C=C\c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-7417_out_converted.sdf0.44044541676622045325.293[-7.229, -7.208, -7.091, -6.987, -6.945, -6.899, -6.839, -6.805, -6.798, -6.782, -6.709, -6.684, -6.59, -6.565, -6.462, -6.413, -6.397, -6.387, -6.28]
604CSCCCCC/C(=N\O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]CPD-12396_out_converted.sdf0.05997560097467203465.57400000000035[-6.481, -6.447, -6.419, -6.409, -6.382, -6.276, -6.248, -6.222, -6.201, -6.19, -6.184, -6.166, -6.152, -6.137, -6.119, -6.104, -6.098, -6.096, -6.095, -6.084]
605CC1(C)O[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12CCPD-16740_out_converted.sdf0.5854882391092425421.62500000000017[-7.71, -7.593, -7.491, -7.485, -7.364, -7.251, -7.205, -7.111, -7.067, -7.004, -6.982, -6.966, -6.893, -6.868, -6.851, -6.753, -6.709, -6.671, -6.548, -6.541]
606Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([NH3+])[C@@H]1C2CPD-19270_out_converted.sdf0.34119872408368346398.3710000000002[-8.723, -8.612, -8.432, -8.421, -8.21, -8.077, -8.015, -7.913, -7.893, -7.877, -7.681, -7.583, -7.559, -7.507, -7.483, -7.467, -7.373, -7.344, -7.335, -7.236]
607CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]OH-HEXANOYL-COA_out_converted.sdf0.04698929557739177877.653[-8.505, -8.352, -8.34, -8.116, -8.065, -8.064, -7.994, -7.976, -7.949, -7.892, -7.8, -7.796, -7.772, -7.755, -7.74, -7.624, -7.613, -7.571, -7.566, -7.514]
608O[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OCPD-14734_out_converted.sdf0.2995349239569053402.3960000000001[-8.594, -8.452, -8.403, -8.294, -8.207, -8.083, -8.073, -8.062, -7.886, -7.694, -7.687, -7.659, -7.617, -7.587, -7.581, -7.527, -7.499, -7.454, -7.425, -7.266]
609O=C([O-])C1=NCCSC134-DEHYDRO-14-THIOMORPHOLINE-3-CARBOXY_out_converted.sdf0.4703170633519523144.17499999999998[-4.662, -4.306, -4.205, -4.131, -4.111, -4.049, -4.047, -3.998, -3.991, -3.971, -3.969, -3.91, -3.9, -3.802, -3.734, -3.729, -3.679, -3.635, -3.626, -3.622]
610C/C(=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC[C@@H](C)CCOP(=O)([O-])[O-])CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CCCC(C)CCPD-17858_out_converted.sdf0.04703486772566039849.3189999999995[-5.424, -5.334, -5.326, -5.234, -5.197, -5.183, -5.174, -5.164, -5.16, -5.148, -5.135, -5.119, -5.116, -5.064, -5.059, -5.058, -5.056, -5.048, -5.039, -4.994]
611O=C1O[C@H](CO)[C@@H](O)[C@@H]1OCPD-356_out_converted.sdf0.3615319349535418148.114[-4.988, -4.9, -4.722, -4.656, -4.614, -4.562, -4.562, -4.534, -4.526, -4.459, -4.453, -4.409, -4.401, -4.395, -4.38, -4.368, -4.336, -4.28, -4.234, -4.234]
612C=C(C)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1CPD-4661_out_converted.sdf0.687163953483874236.35499999999996[-6.169, -6.169, -6.124, -5.891, -5.857, -5.844, -5.759, -5.668, -5.619, -5.587, -5.584, -5.567, -5.556, -5.535, -5.495, -5.449, -5.426, -5.415, -5.343, -5.329]
613CC[C@H](C)[C@H]([NH3+])C(=O)[O-]ILE_out_converted.sdf0.5005599304878099131.17499999999998[-5.531, -5.059, -4.541, -4.521, -4.454, -4.423, -4.42, -4.301, -4.287, -4.224, -4.167, -4.1, -4.055, -4.043, -3.977, -3.962, -3.961, -3.956, -3.955, -3.936]
614CC(=O)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)CCPD-13369_out_converted.sdf0.502528953013905258.4049999999999[-6.39, -6.127, -6.046, -6.004, -5.961, -5.842, -5.699, -5.681, -5.667, -5.653, -5.649, -5.624, -5.595, -5.586, -5.566, -5.547, -5.476, -5.47, -5.462, -5.411]
615C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)[O-])c1OCPD-7170_out_converted.sdf0.5656865923657303357.4700000000001[-7.385, -7.357, -7.006, -6.6, -6.585, -6.56, -6.5, -6.481, -6.315, -6.311, -6.209, -6.189, -6.188, -6.185, -6.077, -6.014, -5.978, -5.906, -5.902, -5.854]
616O=C([O-])c1ccc(O)c(O)c13-4-DIHYDROXYBENZOATE_out_converted.sdf0.5307895393101575153.11299999999997[-6.491, -6.412, -6.405, -6.017, -5.841, -5.837, -5.512, -5.479, -5.46, -5.395, -5.388, -5.344, -5.3, -5.297, -5.204, -5.02, -4.892, -4.873, -4.831, -4.608]
617CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)[O-]CPD-15785_out_converted.sdf0.19631631504580735797.8510000000002[-9.619, -9.027, -8.986, -8.874, -8.577, -8.44, -8.375, -8.345, -8.331, -8.321, -8.233, -8.211, -8.177, -8.102, -7.962, -7.936, -7.897, -7.833, -7.75, -7.728]
618COc1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1OCPD-21288_out_converted.sdf0.6755530915563446304.298[-7.821, -7.407, -7.214, -7.097, -7.097, -7.01, -6.967, -6.96, -6.826, -6.805, -6.689, -6.683, -6.66, -6.65, -6.64, -6.544, -6.535, -6.516, -6.453, -6.411]
619CSCCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC17254_out_converted.sdf0.08345619011946462477.6230000000001[-6.667, -6.638, -6.558, -6.498, -6.493, -6.425, -6.381, -6.279, -6.264, -6.238, -6.158, -6.095, -6.094, -6.068, -6.064, -5.969, -5.945, -5.922, -5.901, -5.731]
620CN(N=O)[C@@H](O)CCC(=O)c1cccnc1C19566_out_converted.sdf0.3361304985504125223.232[-6.085, -6.041, -5.922, -5.848, -5.847, -5.773, -5.678, -5.589, -5.478, -5.442, -5.439, -5.425, -5.423, -5.38, -5.377, -5.308, -5.254, -5.244, -5.233, -5.106]
621[O]C1=C(O)C(=O)[C@@H]([C@@H](O)CO)O1CPD-318_out_converted.sdf0.47135022306565666175.11599999999996[-5.119, -5.072, -5.043, -5.034, -4.961, -4.844, -4.838, -4.803, -4.784, -4.757, -4.695, -4.653, -4.652, -4.642, -4.627, -4.618, -4.57, -4.527, -4.478, -4.464]
622CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CC17733_out_converted.sdf0.5244700304172877464.68700000000035[-5.829, -5.795, -5.69, -5.645, -5.6, -5.576, -5.548, -5.513, -5.49, -5.483, -5.474, -5.447, -5.422, -5.328, -5.32, -5.31, -5.286, -5.193, -5.12]
623OC[C@H]1O[C@@H](S/C(Cc2ccccc2)=N\O)[C@H](O)[C@@H](O)[C@@H]1OBENZYL-DESULFOGLUCOSINOLATE_out_converted.sdf0.21936751047581687329.374[-6.897, -6.879, -6.814, -6.744, -6.65, -6.621, -6.616, -6.51, -6.504, -6.443, -6.433, -6.382, -6.352, -6.328, -6.3, -6.261, -6.252, -6.232, -6.191, -6.167]
624CCC[C@@](C)(O)CC(=O)N[C@@H](CCC(N)=O)C(=O)[O-]CPD-21075_out_converted.sdf0.4664528327103446273.30899999999997[-6.264, -6.251, -6.195, -6.067, -6.01, -5.972, -5.962, -5.958, -5.927, -5.894, -5.875, -5.874, -5.873, -5.859, -5.857, -5.832, -5.827, -5.818, -5.808, -5.789]
625C[NH2+]Cc1c[nH]c2ccccc12CPD-8914_out_converted.sdf0.6546439610434435161.22799999999998[-5.803, -5.729, -5.622, -5.621, -5.423, -5.234, -5.142, -5.073, -5.057, -5.035, -5.026, -4.935, -4.901, -4.896, -4.848, -4.818, -4.81, -4.738, -4.712, -4.696]
626O=C(O)c1ccc(C(O)O)o1C20901_out_converted.sdf0.5251227531421272158.10899999999998[-5.718, -5.691, -5.583, -5.528, -5.472, -5.458, -5.297, -5.292, -5.214, -5.13, -5.012, -4.981, -4.949, -4.937, -4.925, -4.92, -4.899, -4.881, -4.727, -4.717]
627C=C(C)CCOP(=O)([O-])[O-]CPD-10818_out_converted.sdf0.42561292495082637164.09699999999998[-5.187, -5.032, -4.991, -4.925, -4.785, -4.632, -4.585, -4.539, -4.516, -4.516, -4.512, -4.495, -4.45, -4.417, -4.393, -4.383, -4.355, -4.295, -4.277, -4.256]
628C=C(C)[C@@H](CC[C@@H](C)O)CC(=O)[O-]CPD-10065_out_converted.sdf0.6121463847246557185.24299999999997[-5.476, -5.024, -4.961, -4.899, -4.802, -4.792, -4.785, -4.697, -4.691, -4.68, -4.558, -4.556, -4.535, -4.519, -4.49, -4.463, -4.458, -4.43, -4.421, -4.39]
629O=c1cc[nH]c2c(O)cccc12C05637_out_converted.sdf0.6102127223131673161.16[-6.181, -5.831, -5.825, -5.765, -5.708, -5.678, -5.536, -5.475, -5.47, -5.45, -5.421, -5.269, -5.255, -5.235, -5.189, -5.118, -5.105, -5.098, -5.069, -5.024]
630CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C=O)C(C)(C)C[C@H](O)C1CPD-14329_out_converted.sdf0.4542421550610775300.442[-6.425, -6.387, -6.092, -5.982, -5.828, -5.803, -5.789, -5.777, -5.774, -5.751, -5.743, -5.725, -5.721, -5.717, -5.68, -5.676, -5.67, -5.638, -5.638, -5.591]
631Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]3O)O2)c(=O)[nH]c1=OC19948_out_converted.sdf0.1770156245222872575.4010000000002[-8.738, -8.635, -8.393, -8.338, -8.307, -8.268, -8.238, -8.198, -8.148, -8.133, -8.132, -8.012, -7.998, -7.996, -7.982, -7.963, -7.948, -7.881, -7.877, -7.847]
632O=[P@]1(N(CCCl)CCCl)N[C@@H](O)CCO1C07643_out_converted.sdf0.5838139477761041277.0880000000001[-5.393, -5.249, -5.144, -5.141, -5.138, -5.109, -5.061, -5.055, -5.045, -5.044, -5.014, -4.992, -4.967, -4.915, -4.913, -4.884, -4.829, -4.786, -4.776, -4.729]
633O=C(O)/C(O)=C/c1ccc(O)cc1C05350_out_converted.sdf0.4741826215316873180.159[-5.932, -5.883, -5.84, -5.837, -5.743, -5.727, -5.682, -5.66, -5.611, -5.529, -5.512, -5.506, -5.479, -5.443, -5.431, -5.427, -5.37, -5.352, -5.212, -5.183]
634C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)CCPD-4081_out_converted.sdf0.4542127569512643412.70200000000017[-6.693, -6.499, -6.496, -6.415, -6.289, -6.201, -6.18, -6.17, -6.122, -6.118, -6.059, -6.041, -6.033, -6.002, -5.999, -5.972, -5.958, -5.917, -5.894, -5.857]
635COc1cc(/C=C/C(=O)c2c(O)cc(O)cc2O)ccc1OC16405_out_converted.sdf0.5101494774619595302.28200000000004[-7.059, -6.978, -6.974, -6.97, -6.961, -6.912, -6.884, -6.878, -6.833, -6.799, -6.762, -6.747, -6.693, -6.585, -6.575, -6.516, -6.496, -6.437, -6.37, -6.362]
636C=C[C@](C)(O)CC/C=C(\C)COE-37-DIMETHYLOCTA-16-DIEN-38-DIOL_out_converted.sdf0.6157328916471201170.25199999999998[-5.589, -4.949, -4.898, -4.715, -4.686, -4.654, -4.575, -4.527, -4.51, -4.5, -4.49, -4.415, -4.403, -4.383, -4.36, -4.298, -4.285, -4.265, -4.217, -4.181]
637O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]CPD-11700_out_converted.sdf0.1498521947676872726.9050000000005[-6.408, -6.403, -6.345, -6.27, -6.232, -6.165, -6.16, -6.16, -6.092, -6.092, -6.085, -6.085, -6.027, -5.943, -5.888, -5.884, -5.883, -5.803, -5.8, -5.787]
638O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]CPD-11229_out_converted.sdf0.6211022282978969337.3550000000001[-8.498, -8.418, -8.388, -8.385, -8.35, -8.294, -8.256, -8.189, -8.075, -7.951, -7.724, -7.713, -7.674, -7.641, -7.54, -7.519, -7.488, -7.409, -7.315, -7.31]
639COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N@H+]2CCPD-9776_out_converted.sdf0.8239887395817648304.36600000000004[-7.468, -7.361, -7.254, -7.184, -7.103, -7.04, -6.907, -6.847, -6.769, -6.695, -6.639, -6.626, -6.491, -6.484, -6.421, -6.342, -6.338, -6.297, -6.239, -6.23]
640O=C([O-])c1ccc(NO)cc1CPD-705_out_converted.sdf0.5779000514530892152.129[-6.742, -5.774, -5.729, -5.726, -5.64, -5.471, -5.305, -5.288, -5.282, -5.234, -5.1, -5.095, -5.006, -4.8, -4.747, -4.718, -4.691, -4.66, -4.656, -4.616]
641O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)ClCHLORAMPHENICOL_out_converted.sdf0.4090709280478973323.13199999999995[-6.573, -6.495, -6.435, -6.419, -6.343, -6.332, -6.299, -6.229, -6.224, -6.15, -6.137, -6.121, -6.097, -6.057, -5.995, -5.973, -5.955, -5.934, -5.93, -5.87]
642COc1ccc2c(c1OC)C[N@+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4S-N-METHYLCANADINE_out_converted.sdf0.7761891023078344354.4260000000001[-7.362, -7.262, -7.138, -7.081, -7.054, -7.027, -6.851, -6.792, -6.726, -6.523, -6.505, -6.501, -6.409, -6.399, -6.392, -6.272, -6.251, -6.245, -6.24, -6.219]
643[NH3+]CCCCC[NH2+]CCC[NH3+]CPD0-1065_out_converted.sdf0.33287242217207214162.30100000000002[-4.457, -4.376, -4.27, -4.075, -4.043, -4.0, -3.933, -3.919, -3.891, -3.795, -3.77, -3.753, -3.74, -3.731, -3.7, -3.697, -3.696, -3.679, -3.652, -3.642]
644Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H]2O)c(=O)n1CPD-262_out_converted.sdf0.09697543604618097628.4370000000002[-8.064, -7.807, -7.786, -7.75, -7.734, -7.674, -7.588, -7.583, -7.537, -7.533, -7.515, -7.499, -7.449, -7.401, -7.35, -7.325, -7.318, -7.29, -7.271, -7.267]
645O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]MESO-TARTRATE_out_converted.sdf0.41393291432195567148.06999999999996[-4.836, -4.792, -4.762, -4.75, -4.743, -4.739, -4.676, -4.631, -4.628, -4.553, -4.529, -4.496, -4.48, -4.478, -4.419, -4.371, -4.368, -4.351, -4.338, -4.329]
646C[C@@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1OCPD-8013_out_converted.sdf0.29258738149328795447.3720000000002[-8.401, -8.262, -8.257, -8.245, -8.217, -8.162, -8.138, -7.983, -7.971, -7.916, -7.897, -7.89, -7.819, -7.789, -7.752, -7.746, -7.693, -7.626, -7.585, -7.584]
647C[C@@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N[C@@H]2O)n2c1nc1ccccc1c2=OC22146_out_converted.sdf0.5199305240023505392.41500000000013[-9.36, -9.283, -9.252, -9.167, -9.099, -8.712, -8.65, -8.49, -8.399, -8.371, -8.366, -8.362, -8.293, -8.209, -8.098, -8.017, -8.001, -7.885, -7.729, -7.664]
648O=P([O-])([O-])OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1OCPD-1181_out_converted.sdf0.3865985882652756364.24300000000005[-7.106, -7.024, -7.004, -6.904, -6.842, -6.803, -6.7, -6.655, -6.643, -6.561, -6.545, -6.538, -6.489, -6.464, -6.456, -6.391, -6.383, -6.309, -6.272, -6.268]
649C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)[N@H+]2C1CPD-9211_out_converted.sdf0.1281959726853609869.079[-10.634, -10.271, -10.269, -10.185, -9.816, -9.792, -9.792, -9.774, -9.652, -9.608, -9.586, -9.553, -9.508, -9.495, -9.494, -9.49, -9.318, -9.214, -9.097]
650C=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]METHACRYLYL-COA_out_converted.sdf0.049573632866446914831.5840000000001[-8.627, -8.616, -8.519, -8.452, -8.381, -8.304, -8.254, -8.232, -8.224, -8.215, -8.203, -8.198, -8.187, -8.17, -8.15, -8.136, -8.058, -8.053, -8.037, -7.969]
651CC(C)(O)COCPD-19013_out_converted.sdf0.465808613711959490.122[-4.278, -4.081, -3.84, -3.796, -3.765, -3.687, -3.651, -3.621, -3.589, -3.564, -3.561, -3.514, -3.42, -3.286, -3.27, -3.246, -3.234, -3.233, -3.188, -3.184]
652C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)CC[C@@H](C[C@H]12)C3(C)C10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH_out_converted.sdf0.5479263250335081346.51100000000014[-5.111, -5.11, -5.081, -4.91, -4.865, -4.855, -4.788, -4.768, -4.744, -4.723, -4.688, -4.663, -4.636, -4.633, -4.618, -4.584, -4.519, -4.402, -4.297, -4.266]
653CSCC[C@H]([NH3+])C(=O)[O-]MET_out_converted.sdf0.5074221251678239149.215[-3.915, -3.835, -3.831, -3.787, -3.783, -3.703, -3.692, -3.662, -3.595, -3.594, -3.549, -3.526, -3.49, -3.461, -3.455, -3.444, -3.425, -3.393, -3.375, -3.364]
654Cc1cc(O)cc2oc3c(c(=O)c12)C(=O)c1c([O-])cc(O)c([O-])c1C3=OCPD-18211_out_converted.sdf0.46230418349901775352.2540000000001[-8.817, -8.621, -8.601, -8.454, -8.398, -8.37, -8.314, -8.295, -8.173, -7.861, -7.799, -7.766, -7.728, -7.713, -7.645, -7.642, -7.63, -7.622, -7.566, -7.501]
655CSCCCCCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]CPDQT-39_out_converted.sdf0.4950852222449173262.327[-5.164, -5.085, -5.08, -5.06, -4.924, -4.894, -4.76, -4.757, -4.757, -4.743, -4.738, -4.718, -4.654, -4.646, -4.598, -4.555, -4.548, -4.535, -4.529, -4.483]
656CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c([O-])c(CC=C(C)C)c1OCPD-19789_out_converted.sdf0.5661412368237427345.45900000000006[-6.847, -6.728, -6.697, -6.678, -6.678, -6.653, -6.376, -6.347, -6.324, -6.323, -6.284, -6.264, -6.239, -6.232, -6.224, -6.219, -6.208, -6.167, -6.081, -6.023]
657Oc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21CPD-4402_out_converted.sdf0.7605033697883171256.25699999999995[-8.005, -7.689, -7.316, -7.149, -7.141, -7.044, -6.969, -6.955, -6.856, -6.699, -6.644, -6.558, -6.5, -6.453, -6.441, -6.321, -6.319, -6.215, -6.209, -5.84]
658CC(C)=CCC/C(C)=C/C[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=OC20265_out_converted.sdf0.5835762586507206324.42[-7.689, -7.629, -7.524, -7.41, -7.262, -7.224, -7.208, -7.208, -7.123, -6.936, -6.876, -6.795, -6.757, -6.732, -6.709, -6.709, -6.694, -6.681, -6.648, -6.611]
659C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c217-METHYLGUANOSINE-5-PHOSPHATE_out_converted.sdf0.29778462561382885376.2420000000001[-8.094, -7.913, -7.86, -7.816, -7.804, -7.756, -7.714, -7.688, -7.682, -7.609, -7.602, -7.602, -7.489, -7.484, -7.415, -7.398, -7.387, -7.363, -7.34, -7.328]
660CCCCC/C=C\C/C=C/C/C=C\C[C@@H]1O[C@@H]1CCCC(=O)OC14768_out_converted.sdf0.26370014602998193320.47300000000007[-5.563, -5.482, -5.318, -5.251, -5.197, -5.192, -5.155, -5.133, -5.108, -5.097, -5.097, -5.094, -5.055, -5.042, -4.938, -4.935, -4.919, -4.873, -4.865, -4.826]
661C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12CPD-14519_out_converted.sdf0.27796418481997546.8770000000004[-8.062, -7.704, -7.688, -7.682, -7.639, -7.637, -7.621, -7.545, -7.512, -7.491, -7.472, -7.422, -7.411, -7.381, -7.36, -7.245, -7.211, -7.128, -7.115, -7.037]
662CSCCC/C=N/O3-METHYLTHIOPROPANALDOXIME_out_converted.sdf0.27322298454264404133.216[-4.412, -4.173, -4.064, -4.053, -4.008, -3.654, -3.628, -3.565, -3.549, -3.543, -3.543, -3.51, -3.474, -3.431, -3.409, -3.333, -3.231, -3.206, -3.169, -3.158]
663O=C([O-])C/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]CPD-19820_out_converted.sdf0.5429875966361122385.4160000000001[-7.023, -6.987, -6.905, -6.823, -6.817, -6.711, -6.57, -6.531, -6.498, -6.49, -6.451, -6.416, -6.396, -6.37, -6.325, -6.292, -6.287, -6.186, -6.159, -6.125]
664CCCCCCCCCC=OCPD-8490_out_converted.sdf0.3889444461925324156.269[-4.534, -4.471, -4.412, -4.396, -4.381, -4.372, -4.312, -4.301, -4.262, -4.231, -4.215, -4.157, -4.123, -4.075, -4.057, -4.033, -4.028, -3.976, -3.93, -3.906]
665CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-14283_out_converted.sdf0.0319856662131510141140.178[-7.057, -6.95, -6.847, -6.8, -6.755, -6.739, -6.659, -6.597, -6.58, -6.535, -6.475, -6.466, -6.458, -6.44, -6.433, -6.392, -6.375, -6.335, -6.33, -6.276]
666COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(O)c(O)c(OC)c2)ccc1OCPD-17592_out_converted.sdf0.526558761896506374.38900000000007[-8.162, -8.125, -7.961, -7.766, -7.72, -7.701, -7.63, -7.621, -7.572, -7.506, -7.491, -7.484, -7.479, -7.466, -7.433, -7.377, -7.344, -7.191, -7.188, -7.169]
667CC(/C=C\c1ccc(C)c(C)c1C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1ccc(C)c(C)c1CCPD-11457_out_converted.sdf0.2689772438824089528.8240000000002[-5.493, -5.492, -5.293, -5.273, -5.266, -5.242, -5.206, -5.189, -5.162, -5.149, -5.139, -5.107, -5.089, -5.083, -5.076, -5.043, -5.017, -5.004, -4.999, -4.977]
668C[C@H](CNC(N)=O)C(=O)OC21029_out_converted.sdf0.4948098669053355146.14600000000002[-5.276, -5.192, -5.176, -5.109, -4.971, -4.901, -4.861, -4.657, -4.635, -4.617, -4.583, -4.569, -4.515, -4.515, -4.487, -4.468, -4.407, -4.4, -4.32, -4.212]
669C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@]1(CO)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]CPD-10332_out_converted.sdf0.6455742557566054362.4220000000001[-7.647, -7.512, -7.353, -6.853, -6.823, -6.224, -6.216, -6.214, -6.194, -6.149, -6.03, -5.993, -5.964, -5.923, -5.857, -5.778, -5.761, -5.743, -5.68, -5.658]
670O=C(CCCc1c[nH]c2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-12621_out_converted.sdf0.4491869249466934365.38200000000006[-8.153, -8.142, -8.109, -8.031, -8.016, -7.883, -7.874, -7.865, -7.826, -7.762, -7.743, -7.738, -7.604, -7.515, -7.35, -7.221, -7.143, -7.093, -7.02, -6.991]
671C[C@H](O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12CPD-17888_out_converted.sdf0.5382547094172229476.4890000000002[-9.331, -8.745, -8.451, -8.451, -8.407, -8.396, -8.338, -8.293, -8.161, -8.16, -8.135, -7.996, -7.992, -7.941, -7.938, -7.93, -7.916, -7.814, -7.808, -7.797]
672C=C/C(C)=C/C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)OCPD-14803_out_converted.sdf0.6801595485253428290.49099999999993[-6.72, -6.589, -6.285, -6.208, -6.114, -6.104, -6.028, -5.965, -5.936, -5.758, -5.698, -5.55, -5.521, -5.441, -5.42, -5.42, -5.414, -5.377, -5.336, -5.178]
673CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C\[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@](C)(O)/C=C/C=C(\C)C(=O)N2CPD-21896_out_converted.sdf0.11767033449232686741.8310000000002[-7.47, -7.431, -7.319, -7.234, -7.232, -7.215, -7.165, -7.086, -7.084, -7.056, -7.051, -7.03, -7.029, -7.017, -6.985, -6.978, -6.933, -6.91, -6.861, -6.821]
674C[C@@H]1CC[C@@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2CCPD-18738_out_converted.sdf0.32599948877769147576.7950000000003[-8.878, -8.723, -8.72, -8.596, -8.578, -8.422, -8.363, -8.359, -8.359, -8.322, -8.306, -8.302, -8.301, -8.299, -8.298, -8.297, -8.266, -8.233, -8.2, -8.108]
675Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)CCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1OC05560_out_converted.sdf0.2022040286372793490.36600000000027[-7.669, -7.642, -7.483, -7.382, -7.38, -7.372, -7.295, -7.271, -7.27, -7.257, -7.233, -7.185, -7.148, -7.143, -7.141, -7.123, -7.067, -7.066, -7.031, -6.983]
676CCN(CC)CC(=O)Nc1c(C)cccc1CC07073_out_converted.sdf0.8489671904749567234.343[-6.088, -5.995, -5.503, -5.434, -5.427, -5.424, -5.414, -5.4, -5.391, -5.367, -5.366, -5.278, -5.24, -5.21, -5.193, -5.17, -5.142, -5.137, -5.136, -5.128]
677COc1cc([C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])ccc1OCPD-11881_out_converted.sdf0.03671549473694711957.6950000000002[-8.569, -8.37, -8.219, -8.182, -8.154, -8.121, -8.121, -8.092, -8.077, -8.051, -8.04, -8.034, -8.027, -8.015, -8.009, -7.996, -7.98, -7.974, -7.966, -7.922]
678C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1CCPD-20325_out_converted.sdf0.7898935872306525302.458[-7.53, -7.059, -6.807, -6.74, -6.595, -6.555, -6.52, -6.44, -6.333, -6.237, -6.196, -6.168, -6.095, -6.065, -5.901, -5.876, -5.846, -5.781, -5.763, -5.733]
679C=C/C=C(/C)CC/C=C(\C)CCC=C(C)CCPD-8846_out_converted.sdf0.3856804718189594218.38399999999996[-5.018, -4.93, -4.898, -4.877, -4.87, -4.857, -4.827, -4.762, -4.723, -4.706, -4.663, -4.658, -4.645, -4.636, -4.569, -4.546, -4.534, -4.527, -4.505, -4.495]
680N#C/C=C1/C=Nc2ccccc21CPD-21440_out_converted.sdf0.5279864480726183154.172[-6.157, -5.997, -5.795, -5.763, -5.761, -5.508, -5.436, -5.396, -5.354, -5.077, -5.059, -5.037, -5.005, -4.96, -4.924, -4.836, -4.805, -4.783, -4.672]
681O=C(O)c1cc(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1[O-]CPD-19191_out_converted.sdf0.5137387947806142285.22800000000007[-7.344, -7.132, -7.114, -7.047, -6.994, -6.978, -6.935, -6.883, -6.857, -6.765, -6.76, -6.754, -6.743, -6.726, -6.69, -6.671, -6.638, -6.602, -6.575, -6.53]
682CCCSP(=O)([O-])SCCCCPD-22351_out_converted.sdf0.6359623614368709213.28399999999996[-4.081, -4.026, -4.002, -3.987, -3.977, -3.971, -3.964, -3.948, -3.928, -3.912, -3.888, -3.867, -3.866, -3.84, -3.833, -3.832, -3.796, -3.761, -3.747, -3.727]
683C/C=C/C=C(/[O-])C(=O)OCPD-13712_out_converted.sdf0.31963281701448093127.11899999999999[-5.425, -5.125, -5.075, -4.922, -4.828, -4.815, -4.732, -4.663, -4.601, -4.524, -4.486, -4.483, -4.426, -4.405, -4.367, -4.359, -4.354, -4.291, -4.271, -4.145]
684O=P(O)(O)OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1OC00085_out_converted.sdf0.2878157983479713260.135[-5.862, -5.675, -5.672, -5.642, -5.586, -5.579, -5.569, -5.503, -5.434, -5.403, -5.383, -5.375, -5.372, -5.338, -5.329, -5.327, -5.277, -5.269, -5.184, -5.127]
685NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1NICOTINAMIDE_RIBOSE_out_converted.sdf0.45250669782783515255.25[-6.63, -6.61, -6.505, -6.471, -6.443, -6.434, -6.377, -6.365, -6.24, -6.225, -6.205, -6.194, -6.19, -6.189, -6.163, -6.153, -6.142, -6.137, -6.115, -6.075]
686O=C(O)C(=O)C[C@H](O)[C@@H](O)COC20680_out_converted.sdf0.35319358906310305178.14[-5.435, -5.268, -5.19, -5.093, -4.973, -4.91, -4.861, -4.841, -4.835, -4.82, -4.814, -4.771, -4.727, -4.723, -4.715, -4.633, -4.6, -4.6, -4.58, -4.527]
687O=C([O-])[C@H](CCN1C[C@H](O)[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-]CPD-7291_out_converted.sdf0.3521058749063459318.28200000000004[-6.486, -6.462, -6.338, -6.335, -6.301, -6.29, -6.22, -6.19, -6.19, -6.163, -6.112, -6.086, -6.081, -6.061, -6.009, -5.987, -5.974, -5.95, -5.909, -5.884]
688Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1OPYRIDOXAL_PHOSPHATE_out_converted.sdf0.546492760186798245.12699999999998[-6.211, -6.11, -6.108, -5.869, -5.825, -5.78, -5.76, -5.694, -5.679, -5.615, -5.6, -5.595, -5.559, -5.505, -5.5, -5.442, -5.434, -5.339, -5.316, -5.28]
689Nc1ccc(O)cc1C(=O)C[C@H](N)C(=O)OC05651_out_converted.sdf0.32263041589269387224.21599999999998[-6.138, -6.133, -6.048, -6.038, -6.033, -6.017, -6.003, -5.973, -5.969, -5.93, -5.909, -5.807, -5.781, -5.77, -5.769, -5.749, -5.737, -5.714, -5.707, -5.642]
690CCCCC[C@H]1O[C@@H]1C[C@@H]1O[C@H]1CCCCCCCC(=O)[O-]CPD-13088_out_converted.sdf0.36527905418780177311.442[-5.859, -5.764, -5.743, -5.682, -5.679, -5.669, -5.601, -5.589, -5.576, -5.55, -5.545, -5.475, -5.448, -5.387, -5.38, -5.353, -5.348, -5.334, -5.263, -5.24]
691CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(C)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1CPD-18409_out_converted.sdf0.4233128329721264292.37500000000006[-7.568, -7.274, -7.067, -6.834, -6.68, -6.617, -6.613, -6.607, -6.511, -6.395, -6.379, -6.262, -6.188, -6.142, -6.093, -6.021, -5.979, -5.927, -5.783, -5.746]
692COc1cc(-c2ccccc2)cc(OC)c1OCPD-14666_out_converted.sdf0.8801971771122693230.26299999999998[-6.344, -6.343, -6.337, -6.112, -6.101, -6.048, -6.045, -6.03, -5.996, -5.988, -5.933, -5.907, -5.851, -5.841, -5.84, -5.822, -5.795, -5.649, -5.629, -5.563]
693[NH3+][C@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]CPD0-1564_out_converted.sdf0.3379452774920983240.30599999999998[-5.17, -4.985, -4.969, -4.946, -4.935, -4.854, -4.841, -4.831, -4.822, -4.821, -4.8, -4.789, -4.754, -4.73, -4.727, -4.724, -4.633, -4.617, -4.607, -4.597]
694O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1OC05378_out_converted.sdf0.24188644703830822340.114[-6.144, -6.135, -6.129, -6.069, -6.067, -6.015, -6.008, -6.007, -5.972, -5.967, -5.951, -5.945, -5.932, -5.91, -5.909, -5.872, -5.817, -5.815, -5.793, -5.777]
695O=C/C=C/c1ccc(O)c(O)c1CPD-18120_out_converted.sdf0.3933355412257509164.16[-5.791, -5.723, -5.713, -5.71, -5.528, -5.49, -5.467, -5.421, -5.29, -5.241, -5.185, -5.093, -5.043, -4.955, -4.931, -4.927, -4.817, -4.806, -4.782, -4.618]
696COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc32)cc1OCC21631_out_converted.sdf0.8730780264180292343.42300000000006[-6.688, -6.637, -6.599, -6.599, -6.564, -6.541, -6.489, -6.468, -6.467, -6.427, -6.366, -6.301, -6.28, -6.244, -6.225, -6.147, -6.123, -6.097, -6.021, -6.016]
697C[S@@](=O)C[C@H]([NH3+])C(=O)[O-]CPD-9277_out_converted.sdf0.45885473564655715151.187[-4.446, -4.204, -4.201, -4.176, -4.145, -4.127, -4.115, -4.041, -4.03, -4.03, -4.021, -3.97, -3.951, -3.933, -3.898, -3.894, -3.866, -3.842, -3.833, -3.757]
698[NH3+][C@@H](CSc1cc(Cl)nc(-c2ccccc2)n1)C(=O)[O-]CPD-21169_out_converted.sdf0.63096840999952309.7780000000001[-7.204, -7.167, -7.133, -7.1, -6.845, -6.811, -6.744, -6.732, -6.593, -6.568, -6.361, -6.278, -6.273, -6.233, -6.205, -6.189, -6.188, -6.153, -6.124, -6.113]
699CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C/CCCCCCCCCPD-8075_out_converted.sdf0.028689795358567066753.0709999999992[-6.615, -6.544, -6.427, -6.381, -6.33, -6.318, -6.308, -6.284, -6.252, -6.194, -6.194, -6.18, -6.179, -6.17, -6.139, -6.139, -6.131, -6.12, -6.089, -6.08]
700C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C(=O)O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)CC22120_out_converted.sdf0.41363696697086094456.7110000000003[-6.714, -6.695, -6.692, -6.689, -6.674, -6.668, -6.645, -6.618, -6.599, -6.553, -6.538, -6.527, -6.478, -6.409, -6.401, -6.375, -6.357, -6.31, -6.237, -6.159]
701OC/C=C/c1ccc(O)c(O)c1C12206_out_converted.sdf0.5764440676864511166.176[-6.486, -5.84, -5.781, -5.769, -5.717, -5.697, -5.541, -5.389, -5.384, -5.329, -5.275, -5.275, -5.209, -5.187, -5.176, -4.988, -4.883, -4.78, -4.769, -4.739]
702COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1OCPD-9710_out_converted.sdf0.782796328683818342.30300000000005[-8.261, -7.102, -6.886, -6.863, -6.776, -6.763, -6.657, -6.589, -6.581, -6.532, -6.436, -6.421, -6.399, -6.391, -6.34, -6.307, -6.26, -6.221, -6.218, -6.211]
703[NH3+][C@@H](CS/C(Cc1ccccc1)=N/O)C(=O)[O-]CPD-7545_out_converted.sdf0.30793846507570444254.311[-5.9, -5.878, -5.817, -5.759, -5.736, -5.731, -5.731, -5.721, -5.572, -5.566, -5.516, -5.503, -5.419, -5.416, -5.386, -5.379, -5.361, -5.353, -5.283, -5.188]
704NC(=O)N1c2ccccc2[C@@H]2O[C@H]2c2ccccc21C07496_out_converted.sdf0.732474562069225252.273[-7.61, -7.554, -7.551, -7.503, -7.162, -7.093, -6.999, -6.937, -6.828, -6.767, -6.753, -6.748, -6.677, -6.561, -6.552, -6.523, -6.47, -6.461, -6.42]
705O=C[C@H](O)[C@@H](O)[C@@H](O)COCPD-15699_out_converted.sdf0.3258384035161683150.12999999999997[-4.727, -4.659, -4.612, -4.59, -4.543, -4.54, -4.492, -4.456, -4.446, -4.398, -4.28, -4.251, -4.244, -4.242, -4.229, -4.228, -4.202, -4.197, -4.096, -4.059]
706C=C[C@@]1(C)C=C2[C@@H](CC1)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@@H]2OCPD-16612_out_converted.sdf0.7165499058966452304.474[-7.107, -6.976, -6.631, -6.475, -6.391, -6.332, -6.214, -6.211, -6.112, -6.071, -5.911, -5.868, -5.86, -5.798, -5.796, -5.763, -5.759, -5.718, -5.683, -5.611]
707NC(=O)OP(=O)([O-])[O-]CARBAMOYL-P_out_converted.sdf0.4177982310097146139.003[-4.414, -4.371, -4.323, -4.295, -4.269, -4.262, -4.217, -4.155, -4.082, -4.062, -4.036, -4.032, -3.972, -3.968, -3.919, -3.891, -3.855, -3.841, -3.839, -3.752]
708C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)CPHYTOL_out_converted.sdf0.39175607133704576296.539[-5.543, -5.355, -5.348, -5.348, -5.315, -5.285, -5.267, -5.25, -5.217, -5.203, -5.17, -5.152, -5.131, -5.094, -5.089, -5.074, -4.993, -4.912, -4.911, -4.896]
709OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1OALPHA-D-GALACTOSE_out_converted.sdf0.29015285452995804180.156[-5.408, -5.154, -5.022, -5.004, -4.999, -4.967, -4.912, -4.907, -4.87, -4.867, -4.837, -4.785, -4.783, -4.782, -4.778, -4.749, -4.728, -4.728, -4.724, -4.696]
710CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-22048_out_converted.sdf0.0264719086718376851154.1610000000003[-7.017, -6.959, -6.916, -6.841, -6.72, -6.698, -6.676, -6.65, -6.631, -6.629, -6.624, -6.589, -6.578, -6.572, -6.541, -6.492, -6.49, -6.482, -6.422, -6.411]
711CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1CPD-7612_out_converted.sdf0.23175637075476446633.843[-8.072, -7.955, -7.823, -7.788, -7.648, -7.647, -7.62, -7.577, -7.572, -7.572, -7.503, -7.481, -7.457, -7.406, -7.389, -7.363, -7.304, -7.297, -7.291, -7.251]
712NC(=O)OC[C@H](C=O)c1ccccc1C16587_out_converted.sdf0.7267763459790955193.20200000000003[-5.948, -5.94, -5.838, -5.77, -5.763, -5.757, -5.754, -5.614, -5.557, -5.533, -5.494, -5.456, -5.41, -5.334, -5.287, -5.252, -5.194, -5.155, -5.139, -5.067]
713[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])C(=O)[C@@H](O)[C@@H]1OCPD-15254_out_converted.sdf0.16800923104468507486.5190000000001[-7.976, -7.883, -7.88, -7.828, -7.79, -7.684, -7.647, -7.598, -7.592, -7.528, -7.523, -7.479, -7.447, -7.436, -7.383, -7.34, -7.334, -7.301, -7.288, -7.227]
714C[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1OCPD-17747_out_converted.sdf0.4051063477276022145.158[-5.055, -4.704, -4.647, -4.589, -4.577, -4.425, -4.398, -4.367, -4.362, -4.329, -4.288, -4.286, -4.232, -4.228, -4.198, -4.193, -4.168, -4.145, -4.14, -4.031]
715[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]L-THYROXINE_out_converted.sdf0.45709384483719795776.8720000000001[-6.626, -6.605, -6.588, -6.578, -6.537, -6.503, -6.486, -6.382, -6.075, -6.031, -6.03, -6.003, -5.999, -5.967, -5.959, -5.926, -5.867, -5.85, -5.808, -5.708]
716NC(N)=[NH+]CCCCNC(=O)/C=C\c1ccc(O)cc1N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID_out_converted.sdf0.1834460443768041277.348[-6.683, -6.644, -6.621, -6.613, -6.59, -6.572, -6.501, -6.486, -6.471, -6.454, -6.312, -6.226, -6.133, -5.957, -5.942, -5.939, -5.926, -5.916, -5.878, -5.845]
717CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE_out_converted.sdf0.49300041240428866174.152[-4.959, -4.919, -4.915, -4.791, -4.733, -4.71, -4.691, -4.658, -4.652, -4.646, -4.625, -4.623, -4.569, -4.553, -4.518, -4.453, -4.446, -4.377, -4.332, -4.321]
718C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1OL-RHAMNONO-14-LACTONE_out_converted.sdf0.3886148064434131162.14100000000002[-5.442, -5.119, -5.091, -5.09, -5.049, -5.005, -4.948, -4.919, -4.794, -4.675, -4.654, -4.648, -4.6, -4.568, -4.565, -4.533, -4.485, -4.485, -4.447, -4.444]
719C/C(=C/COP(=O)(O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)CC20764_out_converted.sdf0.2534152604304366376.5180000000002[-6.126, -6.066, -5.955, -5.883, -5.762, -5.738, -5.705, -5.579, -5.518, -5.474, -5.472, -5.468, -5.444, -5.442, -5.426, -5.351, -5.334, -5.326, -5.323, -5.307]
720O=C([O-])[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O2-O-ALPHA-MANNOSYL-D-GLYCERATE_out_converted.sdf0.3280144251017256267.21[-6.275, -6.267, -6.189, -6.181, -6.177, -6.108, -6.068, -6.036, -6.001, -5.977, -5.972, -5.958, -5.898, -5.866, -5.851, -5.803, -5.786, -5.761, -5.715, -5.673]
721C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1NCCc2cc(OC)c(O)cc21C21566_out_converted.sdf0.1875992146900205537.5620000000004[-8.462, -8.411, -8.217, -8.142, -7.998, -7.833, -7.743, -7.731, -7.677, -7.657, -7.565, -7.51, -7.48, -7.428, -7.384, -7.37, -7.318, -7.296, -7.275, -7.066]
722C/C([O-])=C1\C(=O)[C@@H]2[C@H]3[C@@H]4C(=O)Nc5cccc(c54)C[C@H]3C(C)(C)N2C1=OCPD-17093_out_converted.sdf0.42361292127056704351.38200000000006[-9.621, -8.509, -8.406, -8.1, -7.97, -7.863, -7.744, -7.362, -7.345, -7.281, -7.255, -7.24, -7.222, -7.197, -7.179, -7.134, -6.94, -6.939, -6.843]
723Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1GUANOSINE_out_converted.sdf0.3981374161148042283.24399999999997[-7.136, -6.896, -6.887, -6.875, -6.853, -6.837, -6.786, -6.757, -6.738, -6.724, -6.723, -6.682, -6.635, -6.618, -6.561, -6.509, -6.429, -6.407, -6.369, -6.337]
724CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-22006_out_converted.sdf0.0285100520034121541168.2320000000002[-6.25, -6.216, -6.028, -6.023, -6.022, -6.021, -5.991, -5.946, -5.92, -5.891, -5.886, -5.861, -5.825, -5.815, -5.802, -5.8, -5.787, -5.772, -5.747, -5.726]
725C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)[O-]CPD-9409_out_converted.sdf0.04729916256922913892.6000000000003[-8.259, -8.034, -7.968, -7.967, -7.953, -7.932, -7.91, -7.822, -7.821, -7.801, -7.794, -7.769, -7.759, -7.751, -7.736, -7.722, -7.706, -7.705, -7.699, -7.617]
726CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1CPD-8191_out_converted.sdf0.7802173990933166246.26199999999997[-7.037, -6.956, -6.929, -6.868, -6.811, -6.678, -6.599, -6.436, -6.345, -6.323, -6.276, -6.238, -6.179, -6.133, -6.101, -6.086, -6.034, -6.016, -6.0]
727CC(C)c1ccc(C=O)cc1CPD-1003_out_converted.sdf0.5890553243743855148.20499999999998[-6.615, -6.286, -5.606, -5.468, -5.463, -5.269, -5.241, -5.196, -5.12, -4.935, -4.849, -4.838, -4.805, -4.77, -4.729, -4.725, -4.642, -4.59, -4.505, -4.492]
728CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CC16253_out_converted.sdf0.5807179419074916430.6730000000003[-8.841, -7.904, -7.407, -7.311, -7.294, -7.263, -7.257, -7.158, -7.141, -7.128, -7.065, -7.032, -6.959, -6.874, -6.823, -6.805, -6.78, -6.751, -6.745, -6.625]
729CC/C=C\C/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-14018_out_converted.sdf0.039753396316922171047.9520000000002[-7.313, -7.094, -6.976, -6.886, -6.868, -6.849, -6.755, -6.734, -6.721, -6.713, -6.659, -6.655, -6.644, -6.632, -6.621, -6.598, -6.576, -6.575, -6.565, -6.554]
730O=C(CO)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]L-RIBULOSE-5-P_out_converted.sdf0.39023895950503074228.09299999999993[-5.165, -5.126, -5.105, -5.016, -4.997, -4.996, -4.996, -4.992, -4.982, -4.979, -4.962, -4.961, -4.935, -4.922, -4.92, -4.903, -4.9, -4.898, -4.823, -4.813]
731Nc1ccc(C(=O)[O-])cc1P-AMINO-BENZOATE_out_converted.sdf0.5355504482337935136.13[-6.656, -6.61, -6.412, -5.401, -5.395, -5.135, -5.134, -5.04, -4.948, -4.938, -4.933, -4.903, -4.874, -4.823, -4.709, -4.641, -4.475, -4.397, -4.388, -4.379]
732CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21C07572_out_converted.sdf0.8388667572429986324.39900000000006[-6.709, -6.662, -6.321, -6.298, -6.199, -6.137, -6.047, -6.014, -5.989, -5.957, -5.869, -5.862, -5.822, -5.77, -5.741, -5.721, -5.718, -5.708, -5.67, -5.615]
733O=C([O-])C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P_out_converted.sdf0.2862095620108321285.121[-6.102, -6.081, -6.025, -6.0, -5.944, -5.896, -5.846, -5.836, -5.833, -5.83, -5.818, -5.812, -5.78, -5.755, -5.742, -5.741, -5.698, -5.689, -5.679, -5.665]
734O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H](O)O1CPD-13122_out_converted.sdf0.3845874194466516175.11599999999999[-5.927, -5.51, -5.374, -5.357, -5.339, -5.332, -5.332, -5.307, -5.165, -5.142, -5.127, -5.113, -5.089, -5.077, -5.055, -5.002, -4.999, -4.996, -4.996, -4.893]
735O=C1C=C/C(=C(/Cl)C(=O)[O-])O1CPD-10633_out_converted.sdf0.3885426982748564173.531[-5.751, -5.693, -5.455, -5.3, -5.215, -5.075, -5.052, -5.028, -4.986, -4.976, -4.971, -4.916, -4.903, -4.898, -4.799, -4.782, -4.743, -4.59, -4.548, -4.537]
736CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C/C=C(\C)C(=O)[O-]CPD-9913_out_converted.sdf0.1829343889709974431.6400000000002[-5.325, -5.267, -5.177, -5.153, -5.152, -5.092, -5.067, -5.058, -5.049, -5.038, -5.0, -4.949, -4.942, -4.939, -4.916, -4.914, -4.906, -4.897, -4.895, -4.88]
737C/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[P@](=O)([O-])O[P@](=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-12773_out_converted.sdf0.0337571952881446161087.4070000000002[-6.389, -6.216, -6.202, -6.176, -6.158, -6.143, -6.108, -6.099, -6.092, -6.081, -6.017, -6.014, -5.989, -5.983, -5.971, -5.963, -5.962, -5.961, -5.924, -5.887]
738CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-10260_out_converted.sdf0.037147627120709571043.961[-6.549, -6.519, -6.352, -6.323, -6.296, -6.143, -6.116, -6.089, -6.072, -6.059, -6.054, -6.042, -6.041, -6.007, -6.006, -6.001, -5.992, -5.971, -5.959, -5.897]
739CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)C=OC20379_out_converted.sdf0.6528163910691216254.333[-6.544, -6.411, -6.244, -6.191, -6.154, -6.128, -6.094, -5.991, -5.984, -5.953, -5.902, -5.876, -5.871, -5.811, -5.803, -5.741, -5.714, -5.587, -5.532, -5.434]
740CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12CCPD-22132_out_converted.sdf0.4459363737325577412.70200000000034[-7.911, -7.568, -7.284, -7.214, -6.991, -6.958, -6.841, -6.833, -6.83, -6.775, -6.703, -6.659, -6.616, -6.61, -6.6, -6.543, -6.504, -6.482, -6.462, -6.415]
741O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1OC16367_out_converted.sdf0.06058542357833619627.5310000000005[-10.013, -9.92, -9.543, -9.503, -9.502, -9.488, -9.276, -9.23, -9.227, -9.219, -9.166, -9.159, -9.098, -9.034, -8.984, -8.901, -8.887, -8.873, -8.84, -8.689]
742COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2O)cc1CPD-14951_out_converted.sdf0.7724597953185254314.293[-7.956, -7.447, -7.063, -7.051, -6.99, -6.965, -6.941, -6.934, -6.923, -6.749, -6.723, -6.65, -6.621, -6.59, -6.554, -6.44, -6.332, -6.304, -6.275, -6.137]
743C=C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(=O)[O-]CPD-1137_out_converted.sdf0.04192577771329858874.585[-8.535, -8.309, -8.299, -8.241, -8.093, -8.077, -8.053, -7.984, -7.954, -7.95, -7.867, -7.852, -7.841, -7.8, -7.758, -7.743, -7.725, -7.723, -7.694, -7.659]
744O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12CPD-3424_out_converted.sdf0.40574763367710653416.38200000000006[-8.998, -8.342, -8.183, -8.161, -8.077, -8.062, -8.034, -7.977, -7.946, -7.931, -7.81, -7.803, -7.797, -7.711, -7.704, -7.659, -7.635, -7.628, -7.576, -7.526]
745Oc1c(Cl)ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)c1OC06644_out_converted.sdf0.6925873395906638350.028[-6.728, -6.683, -6.448, -6.302, -6.23, -6.206, -6.194, -6.146, -6.134, -6.085, -6.057, -6.052, -6.016, -5.946, -5.862, -5.84, -5.663, -5.661, -5.657, -5.62]
746CC1=CCC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@H]12)C3(C)CTAXA-411-DIENE_out_converted.sdf0.4547869265913296272.476[-4.667, -4.66, -4.626, -4.608, -4.583, -4.573, -4.548, -4.517, -4.398, -4.29, -4.24, -4.224, -4.214, -4.203, -4.195, -4.191, -4.124, -4.076, -4.019, -3.914]
747O=C(O)c1ccncc1C07446_out_converted.sdf0.5998689433499305123.11099999999998[-5.819, -5.711, -5.695, -5.64, -5.147, -4.977, -4.916, -4.737, -4.717, -4.706, -4.574, -4.561, -4.555, -4.55, -4.421, -4.397, -4.305, -4.279, -4.223, -4.131]
748COc1cc(/C=C\C(=O)NCCCCN(CCCNC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1OCPD-12214_out_converted.sdf0.09652763383645042673.7630000000003[-8.17, -8.095, -8.071, -8.04, -8.034, -7.959, -7.93, -7.886, -7.872, -7.834, -7.827, -7.827, -7.816, -7.814, -7.811, -7.766, -7.759, -7.723, -7.718, -7.688]
749CC1=CC[C@@H]2C(=C1)[C@@H](C(C)C)CC[C@H]2CCPD-10707_out_converted.sdf0.5861731450783065204.35699999999994[-6.052, -5.994, -5.836, -5.777, -5.57, -5.566, -5.469, -5.463, -5.459, -5.429, -5.417, -5.384, -5.298, -5.252, -5.242, -5.144, -5.137, -5.136, -5.118, -5.085]
750COc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314CODEINONE_out_converted.sdf0.8101349557140043298.3620000000001[-7.254, -7.16, -6.91, -6.773, -6.753, -6.707, -6.631, -6.607, -6.548, -6.49, -6.071, -6.053, -5.982, -5.978, -5.944, -5.855, -5.817, -5.794, -5.711, -5.701]
751Oc1ccc2nc[nH]c2c1CPD-18497_out_converted.sdf0.5695767699152823134.138[-6.791, -6.643, -6.276, -6.273, -5.963, -5.696, -5.567, -5.219, -5.019, -4.94, -4.929, -4.923, -4.886, -4.877, -4.869, -4.855, -4.849, -4.778, -4.638]
752[NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)cc1CPD-13016_out_converted.sdf0.8277912067358569356.183[-6.646, -6.638, -6.622, -6.619, -6.482, -6.379, -6.313, -6.308, -6.127, -6.05, -5.964, -5.845, -5.813, -5.813, -5.8, -5.789, -5.782, -5.637, -5.633, -5.488]
753CSCCCCCCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPDQT-419_out_converted.sdf0.11655605223204811397.5590000000001[-5.893, -5.883, -5.797, -5.778, -5.758, -5.692, -5.63, -5.515, -5.412, -5.401, -5.358, -5.32, -5.289, -5.288, -5.238, -5.215, -5.178, -5.13, -5.107, -5.092]
754O=C([O-])c1ccc(O)cc14-hydroxybenzoate_out_converted.sdf0.5804537671854755137.11399999999998[-6.763, -6.421, -6.417, -5.387, -5.361, -5.296, -5.289, -5.288, -5.286, -5.216, -5.204, -4.996, -4.992, -4.917, -4.86, -4.835, -4.79, -4.538, -4.462, -4.414]
755Cc1ncc(C[n+]2c([C@@H](C)O)sc(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])c2C)c(N)n12-ALPHA-HYDROXYETHYL-THPP_out_converted.sdf0.3393160375803432466.3490000000002[-7.502, -7.412, -7.397, -7.38, -7.366, -7.099, -6.963, -6.898, -6.879, -6.758, -6.679, -6.671, -6.663, -6.656, -6.634, -6.616, -6.58, -6.499, -6.482, -6.482]
756CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16329_out_converted.sdf0.0304736605394712831059.9600000000003[-7.856, -7.751, -7.669, -7.614, -7.596, -7.593, -7.589, -7.568, -7.546, -7.544, -7.527, -7.523, -7.481, -7.474, -7.474, -7.47, -7.438, -7.437, -7.422, -7.377]
757NC(=O)NCC(=O)[O-]N-CARBAMOYLGLYCINE_out_converted.sdf0.414927142830473117.08399999999999[-4.694, -4.675, -4.671, -4.625, -4.615, -4.346, -4.318, -4.298, -4.224, -4.173, -4.134, -4.071, -4.024, -4.004, -3.967, -3.932, -3.831, -3.813, -3.758, -3.731]
758CCCCC/C=C/C/C=C\C/C=C\CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-14405_out_converted.sdf0.032823404556222171067.9830000000002[-7.362, -7.324, -7.268, -7.171, -7.132, -7.065, -7.062, -7.052, -7.047, -7.045, -7.042, -7.022, -7.005, -6.947, -6.944, -6.941, -6.938, -6.879, -6.864, -6.824]
759[NH3+][C@@H](CCC(=O)NCCCC=O)C(=O)[O-]GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH_out_converted.sdf0.3372124847666403216.23699999999997[-5.309, -5.307, -5.222, -5.123, -5.117, -5.097, -5.081, -5.08, -5.071, -5.058, -5.057, -5.04, -5.032, -5.012, -4.961, -4.924, -4.841, -4.831, -4.828, -4.819]
760O=C([O-])/C=C/C=C/C(=O)[O-]CIS-CIS-MUCONATE_out_converted.sdf0.3229889830862842140.09399999999997[-5.43, -5.421, -5.201, -5.187, -5.156, -5.133, -5.069, -5.017, -4.929, -4.793, -4.715, -4.707, -4.599, -4.56, -4.504, -4.478, -4.463, -4.43, -4.302, -4.292]
761N#Cc1cc(Br)c([O-])c(Br)c135-DIBROMO-4-HYDROXYBENZONITRILE_out_converted.sdf0.7284512439710904275.907[-4.733, -4.724, -4.56, -4.523, -4.522, -4.512, -4.501, -4.496, -4.495, -4.389, -4.387, -4.335, -4.326, -4.325, -4.32, -4.298, -4.266, -4.2, -4.162, -4.145]
762C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12CCPD-15607_out_converted.sdf0.4269813329553428464.6430000000003[-7.137, -7.112, -6.869, -6.829, -6.785, -6.694, -6.688, -6.597, -6.589, -6.587, -6.585, -6.566, -6.543, -6.542, -6.522, -6.477, -6.409, -6.4, -6.387, -6.386]
763CC(C)=CCC/C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=OC00828_out_converted.sdf0.6763154686209139308.42100000000005[-7.371, -7.103, -7.077, -7.049, -7.033, -7.025, -6.962, -6.909, -6.794, -6.794, -6.787, -6.707, -6.653, -6.56, -6.537, -6.507, -6.489, -6.446, -6.411, -6.363]
764COc1cc(O)cc(C/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1OCPD-9869_out_converted.sdf0.06003352630897594821.3279999999996[-5.838, -5.626, -5.588, -5.547, -5.533, -5.528, -5.521, -5.506, -5.476, -5.444, -5.443, -5.443, -5.432, -5.424, -5.399, -5.399, -5.397, -5.378, -5.357, -5.346]
765O=C1O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OCPD-330_out_converted.sdf0.3353143540257645178.14000000000001[-5.106, -5.063, -4.948, -4.944, -4.941, -4.917, -4.881, -4.837, -4.828, -4.825, -4.818, -4.795, -4.782, -4.735, -4.732, -4.718, -4.698, -4.688, -4.638, -4.561]
766O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1COCPD-17043_out_converted.sdf0.6407176310204692234.255[-6.849, -6.649, -6.63, -6.5, -6.435, -6.426, -6.389, -6.326, -6.313, -6.285, -6.254, -6.221, -6.21, -6.187, -6.031, -6.023, -5.986, -5.978, -5.95, -5.943]
767C=C(C)[C@H]1CC=C(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])CC1Perillyl-CoA_out_converted.sdf0.053688847077717615911.7139999999998[-8.913, -8.732, -8.633, -8.591, -8.553, -8.524, -8.523, -8.476, -8.46, -8.448, -8.421, -8.296, -8.294, -8.279, -8.246, -8.242, -8.174, -8.163, -8.15, -8.127]
768COc1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1OCPD-19216_out_converted.sdf0.2851678379133156418.395[-8.006, -7.981, -7.954, -7.949, -7.884, -7.836, -7.816, -7.813, -7.766, -7.718, -7.713, -7.699, -7.698, -7.645, -7.609, -7.588, -7.541, -7.533, -7.528, -7.421]
769C=CETHYLENE-CMPD_out_converted.sdf0.3444967685538536428.053999999999995[-2.221, -2.22, -1.981, -1.976, -1.914, -1.826, -1.807, -1.802, -1.774, -1.773, -1.752, -1.716, -1.597, -1.563, -1.557, -1.553, -1.518, -1.462, -1.31]
770O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@H](CCO)[C@@H](O)O1C20507_out_converted.sdf0.4513629038036257358.3020000000001[-7.767, -7.688, -7.659, -7.485, -7.463, -7.127, -7.099, -7.083, -6.933, -6.813, -6.78, -6.759, -6.754, -6.697, -6.682, -6.678, -6.635, -6.556, -6.49, -6.47]
771O=C(COP(=O)([O-])[O-])P(=O)([O-])[O-]CPD-12970_out_converted.sdf0.4341525235100607215.97799999999998[-5.855, -5.751, -5.641, -5.076, -5.055, -5.047, -4.984, -4.88, -4.876, -4.812, -4.783, -4.765, -4.757, -4.731, -4.728, -4.693, -4.672, -4.671, -4.671, -4.668]
772N[C@@H](CCC(=O)O)C(=O)OC00302_out_converted.sdf0.48597553095435087147.13[-5.527, -5.313, -5.11, -5.108, -5.042, -5.042, -4.932, -4.806, -4.766, -4.756, -4.75, -4.696, -4.689, -4.684, -4.617, -4.599, -4.589, -4.543, -4.467, -4.428]
773OC[C@H]1O[C@H](n2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1OCPD-4607_out_converted.sdf0.3876185322268223387.3960000000001[-8.279, -7.871, -7.837, -7.532, -7.371, -7.331, -7.304, -7.296, -7.25, -7.226, -7.193, -7.193, -7.187, -7.174, -7.119, -7.089, -7.02, -6.966, -6.962, -6.944]
774O=C([O-])CC[C@@H](O)C(=O)[O-]R-2-HYDROXYGLUTARATE_out_converted.sdf0.44574130903144393146.09799999999998[-5.225, -5.156, -5.107, -5.027, -4.988, -4.97, -4.945, -4.904, -4.841, -4.828, -4.733, -4.616, -4.502, -4.497, -4.478, -4.434, -4.423, -4.339, -4.287, -4.27]
775CC1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCPD-13668_out_converted.sdf0.42359783727064615442.72800000000035[-7.684, -7.622, -7.548, -7.446, -7.379, -7.351, -7.252, -7.166, -7.142, -7.128, -7.099, -7.093, -7.019, -7.001, -6.975, -6.957, -6.89, -6.84, -6.774, -6.753]
776Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OCPD0-1137_out_converted.sdf0.05710682679683413911.3300000000002[-9.285, -9.124, -9.099, -8.965, -8.908, -8.868, -8.82, -8.774, -8.739, -8.683, -8.632, -8.629, -8.626, -8.62, -8.541, -8.513, -8.495, -8.401, -8.394, -8.369]
777O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc([O-])cc(O)c21CPD-6994_out_converted.sdf0.6868137870046999287.247[-7.956, -7.839, -7.788, -7.601, -7.575, -7.523, -7.308, -7.25, -7.215, -7.131, -7.109, -7.108, -7.094, -6.993, -6.978, -6.977, -6.95, -6.898, -6.858, -6.758]
778O=C1C=C2C(=CCO[C@@H]2O)O1CPD-16726_out_converted.sdf0.48660530880523345154.12099999999998[-7.126, -7.048, -6.199, -5.903, -5.626, -5.586, -5.491, -5.426, -5.38, -5.237, -5.209, -5.127, -4.956, -4.91, -4.888, -4.867, -4.825, -4.768, -4.765]
779COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1OCPD-19771_out_converted.sdf0.8372720764737788344.4310000000001[-7.752, -7.578, -7.308, -7.251, -7.1, -7.092, -6.871, -6.598, -6.596, -6.556, -6.468, -6.452, -6.411, -6.371, -6.371, -6.231, -6.168, -6.155, -6.128, -6.061]
780CC(C)C1=CC[C@H]2C(=C1)CC[C@H]1C(C)(C)CCC[C@]21CCPD-8695_out_converted.sdf0.537441742194816272.47599999999994[-7.009, -6.8, -6.584, -6.518, -6.419, -6.233, -6.232, -6.221, -6.205, -6.197, -6.168, -6.011, -5.962, -5.945, -5.938, -5.919, -5.892, -5.796, -5.792, -5.718]
781CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)[O-])[C@H](O)[C@@H](CO)O[C@H]1ONACMUR_out_converted.sdf0.4014314683805212292.26399999999995[-6.545, -6.412, -6.331, -6.313, -6.275, -6.199, -6.125, -6.122, -6.061, -6.058, -6.025, -6.006, -6.005, -5.991, -5.887, -5.861, -5.849, -5.844, -5.823, -5.795]
782CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=OCPD-17870_out_converted.sdf0.03889808482781185848.5709999999998[-8.026, -7.899, -7.87, -7.699, -7.695, -7.693, -7.64, -7.636, -7.633, -7.62, -7.607, -7.597, -7.583, -7.554, -7.552, -7.516, -7.499, -7.488, -7.464, -7.438]
783O=C([O-])C(=O)[C@@H](O)[C@H](O)C(=O)CO25-DIDEHYDRO-D-GLUCONATE_out_converted.sdf0.373010794509091191.11499999999995[-5.492, -5.229, -5.154, -5.129, -5.109, -5.102, -5.098, -5.09, -5.06, -5.051, -5.035, -4.983, -4.948, -4.944, -4.939, -4.925, -4.921, -4.889, -4.848, -4.794]
784CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)[O-]GLUTARYL-COA_out_converted.sdf0.05155243786105223876.6009999999998[-8.282, -8.156, -8.102, -8.066, -8.065, -8.044, -8.012, -8.008, -7.975, -7.964, -7.955, -7.891, -7.882, -7.83, -7.83, -7.825, -7.791, -7.779, -7.671, -7.647]
785O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COD-GALACTONATE_out_converted.sdf0.29598246509816506195.147[-5.338, -5.315, -5.309, -5.246, -5.216, -5.174, -5.169, -5.168, -5.155, -5.152, -5.125, -5.071, -5.048, -5.048, -5.033, -5.033, -5.016, -4.917, -4.904, -4.892]
786[NH3+][C@@H](CC=O)C(=O)[O-]L-ASPARTATE-SEMIALDEHYDE_out_converted.sdf0.39800982754078096117.10399999999998[-4.361, -4.291, -4.244, -4.236, -4.038, -3.993, -3.878, -3.863, -3.861, -3.853, -3.818, -3.817, -3.787, -3.767, -3.767, -3.753, -3.751, -3.714, -3.692, -3.686]
787BrC1=C[C@H]2O[C@H]2C=C1C14839_out_converted.sdf0.5065594826408135173.009[-5.862, -5.678, -5.3, -4.963, -4.949, -4.865, -4.836, -4.692, -4.593, -4.382, -4.283, -4.233, -4.196, -4.099, -4.032, -4.03, -3.866, -3.854, -3.842, -3.785]
788COc1c(O)c(O)c(C)c(C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1OCPD-7158_out_converted.sdf0.04721836509630467783.2349999999998[-5.8, -5.778, -5.773, -5.752, -5.715, -5.692, -5.684, -5.678, -5.676, -5.674, -5.659, -5.654, -5.652, -5.64, -5.637, -5.623, -5.614, -5.601, -5.587, -5.566]
789O=C([O-])CCC(=O)[O-]SUC_out_converted.sdf0.40048958238818094116.07199999999999[-4.739, -4.734, -4.566, -4.564, -4.562, -4.434, -4.418, -4.265, -4.265, -4.187, -4.181, -4.172, -4.124, -4.116, -4.075, -4.059, -3.988, -3.971, -3.912, -3.731]
790Cc1c([NH3+])cc([N+](=O)[O-])cc1[N+](=O)[O-]CPD-10450_out_converted.sdf0.5553760735567084198.158[-5.823, -5.788, -5.724, -5.692, -5.661, -5.629, -5.591, -5.525, -5.448, -5.43, -5.421, -5.42, -5.419, -5.396, -5.268, -5.247, -5.203, -5.19, -5.153, -5.097]
791CCCCCCCCCC(=O)N(O)CCC[NH3+]CPD-21013_out_converted.sdf0.33186568395107935245.38699999999997[-5.162, -5.11, -5.097, -5.097, -5.07, -5.053, -5.005, -4.946, -4.934, -4.934, -4.931, -4.897, -4.833, -4.828, -4.828, -4.823, -4.798, -4.777, -4.756, -4.684]
792O=C([O-])c1cc(O)c(O)c(O)c1CPD-183_out_converted.sdf0.47595995837908767169.11199999999997[-6.001, -5.943, -5.909, -5.89, -5.81, -5.707, -5.579, -5.566, -5.551, -5.526, -5.451, -5.27, -5.269, -5.187, -5.17, -5.124, -5.07, -5.026, -4.98, -4.826]
793C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]2CC1C20853_out_converted.sdf0.67268381518633322.44500000000005[-7.54, -7.338, -7.33, -7.326, -7.173, -7.155, -6.913, -6.795, -6.724, -6.695, -6.694, -6.691, -6.669, -6.575, -6.563, -6.534, -6.39, -6.315, -6.244, -6.166]
794O=C1C[C@](O)(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21CPD-15079_out_converted.sdf0.5026042357291659304.254[-7.906, -7.804, -7.783, -7.632, -7.605, -7.453, -7.407, -7.379, -7.376, -7.28, -7.272, -7.272, -7.261, -7.26, -7.131, -7.103, -7.053, -6.982, -6.977, -6.88]
795O=C(CO)[C@H](O)[C@@H](O)COL-XYLULOSE_out_converted.sdf0.3483597996116834150.12999999999997[-5.176, -4.928, -4.884, -4.813, -4.812, -4.804, -4.782, -4.78, -4.739, -4.68, -4.664, -4.608, -4.6, -4.593, -4.582, -4.457, -4.398, -4.388, -4.352, -4.277]
796COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1OCPD-7074_out_converted.sdf0.18471660959332944610.5650000000002[-9.048, -9.011, -8.987, -8.951, -8.857, -8.81, -8.722, -8.665, -8.639, -8.614, -8.548, -8.514, -8.452, -8.447, -8.394, -8.335, -8.332, -8.308, -8.258, -8.2]
797N[C@@H](CS/C(Cc1ccccc1)=N/O)C(=O)NCC(=O)OC21667_out_converted.sdf0.24795670562913624311.3630000000001[-6.537, -6.513, -6.47, -6.381, -6.379, -6.274, -6.254, -6.152, -6.14, -6.124, -6.111, -6.1, -6.088, -6.034, -6.022, -6.007, -5.973, -5.964, -5.927, -5.848]
798CSc1ccc(O)cc1CCPD-22349_out_converted.sdf0.6267663171439193154.23399999999995[-5.147, -5.074, -5.003, -4.789, -4.699, -4.67, -4.643, -4.584, -4.514, -4.462, -4.414, -4.399, -4.366, -4.24, -4.218, -4.201, -4.196, -4.16, -4.081, -4.01]
799O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COL-GULONATE_out_converted.sdf0.29598246509816506195.147[-5.258, -5.147, -5.069, -5.011, -4.97, -4.938, -4.916, -4.866, -4.861, -4.848, -4.839, -4.838, -4.837, -4.823, -4.818, -4.789, -4.787, -4.783, -4.778, -4.77]
800Oc1ccccc1ClCPD-10866_out_converted.sdf0.5671077548351335128.558[-6.125, -6.05, -5.877, -5.682, -5.55, -5.347, -5.161, -5.149, -5.117, -5.106, -5.085, -5.048, -4.675, -4.465, -4.394, -4.388, -4.345, -4.338, -4.33, -4.273]
801C/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O)COCPD-4202_out_converted.sdf0.13893570279812334587.2680000000003[-7.904, -7.84, -7.741, -7.726, -7.682, -7.669, -7.624, -7.603, -7.598, -7.577, -7.543, -7.53, -7.485, -7.482, -7.472, -7.468, -7.427, -7.339, -7.278, -7.273]
802O=c1cc2oc(-c3ccc(O)cc3)c(O)cc-2c([O-])c1PELARGONIDIN-CMPD_out_converted.sdf0.7032313659684439269.232[-8.359, -7.962, -7.762, -7.725, -7.478, -7.345, -7.266, -7.246, -7.211, -7.155, -7.152, -7.15, -7.11, -7.1, -7.085, -6.999, -6.971, -6.893, -6.884, -6.82]
803O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@H](O)[C@H]1C(=O)[O-]CPD-7289_out_converted.sdf0.2969290064281344334.28100000000006[-6.615, -6.568, -6.478, -6.433, -6.386, -6.369, -6.293, -6.26, -6.259, -6.238, -6.234, -6.148, -6.119, -6.105, -6.073, -6.07, -6.053, -6.026, -6.026, -6.022]
804CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2CPD-18411_out_converted.sdf0.44107174795862936350.41100000000023[-7.343, -6.673, -6.613, -6.561, -6.406, -6.392, -6.363, -6.331, -6.318, -6.175, -6.163, -6.114, -6.101, -6.047, -6.018, -6.009, -5.936, -5.932, -5.861, -5.786]
805CC/C=C/C[C@@H]1O[C@@H]1C/C=C/CCCCCCCC(=O)[O-]CPD-13090_out_converted.sdf0.29637609869058773293.42699999999996[-5.007, -4.999, -4.998, -4.969, -4.947, -4.921, -4.907, -4.86, -4.805, -4.7, -4.697, -4.695, -4.695, -4.692, -4.648, -4.621, -4.621, -4.596, -4.592, -4.563]
806COc1cc(O)c2c(c1)C(=O)c1cc3cc(O)c(C(=O)O)c(C)c3c([O-])c1C2=OCPD-16644_out_converted.sdf0.4696153671921683393.32700000000017[-8.326, -8.143, -8.016, -7.908, -7.63, -7.559, -7.526, -7.505, -7.5, -7.476, -7.371, -7.345, -7.338, -7.321, -7.265, -7.244, -7.241, -7.214, -7.134, -7.043]
807C[C@@H](O)CC(=O)N[C@H]1CCOC1=OCPD-10781_out_converted.sdf0.5664259471926553187.19499999999996[-5.428, -5.323, -5.285, -5.191, -5.151, -5.13, -5.05, -5.009, -4.996, -4.952, -4.859, -4.858, -4.78, -4.775, -4.765, -4.761, -4.732, -4.72, -4.698, -4.643]
808CCc1cccc(CC)c1NC(=O)CClCPD-18945_out_converted.sdf0.7847175897241626225.71899999999997[-5.505, -5.436, -5.418, -5.403, -5.358, -5.304, -5.177, -5.162, -5.152, -5.136, -5.073, -5.056, -5.021, -4.981, -4.974, -4.937, -4.851, -4.756, -4.753, -4.731]
809CC[C@H](C)[C@@H](O)C(=O)[O-]CPD-17912_out_converted.sdf0.5420075230640985131.15099999999998[-5.39, -5.301, -5.144, -4.825, -4.79, -4.746, -4.712, -4.702, -4.697, -4.644, -4.632, -4.63, -4.627, -4.62, -4.615, -4.564, -4.502, -4.39, -4.369, -4.329]
810CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=OCPD-7847_out_converted.sdf0.24703320218711036596.8520000000003[-6.968, -6.94, -6.9, -6.882, -6.88, -6.875, -6.87, -6.85, -6.803, -6.792, -6.789, -6.75, -6.732, -6.72, -6.704, -6.672, -6.666, -6.66, -6.641, -6.639]
811CCCC(=O)CCCPD-13223_out_converted.sdf0.5278529243600644100.16099999999999[-4.88, -4.693, -4.648, -4.527, -4.479, -4.344, -4.16, -4.148, -4.136, -3.998, -3.951, -3.951, -3.882, -3.853, -3.841, -3.826, -3.711, -3.662, -3.609, -3.532]
812C[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12CCPD-13744_out_converted.sdf0.8220895997395544359.48600000000016[-7.416, -7.221, -7.062, -6.874, -6.833, -6.779, -6.731, -6.686, -6.572, -6.496, -6.483, -6.47, -6.463, -6.443, -6.364, -6.338, -6.325, -6.309, -6.253, -6.239]
813CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21CCPD-14483_out_converted.sdf0.5810156836708417469.68600000000043[-8.201, -8.139, -8.104, -7.788, -7.762, -7.675, -7.584, -7.563, -7.533, -7.525, -7.417, -7.4, -7.312, -7.26, -7.217, -7.216, -7.203, -7.19, -7.147, -7.071]
814C=C(C)[C@H]1CC[C@@](C)(O)[C@H](O)C1CPD-10055_out_converted.sdf0.5850353786269087170.25199999999998[-5.528, -5.3, -5.216, -5.203, -5.117, -5.075, -5.025, -5.014, -4.954, -4.892, -4.86, -4.837, -4.823, -4.783, -4.78, -4.718, -4.705, -4.697, -4.641, -4.598]
815C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(=O)CCC(=O)[O-]CPD-21416_out_converted.sdf0.04393862547364548946.6919999999999[-8.615, -8.305, -8.256, -8.232, -8.067, -7.983, -7.981, -7.968, -7.909, -7.875, -7.834, -7.828, -7.777, -7.753, -7.75, -7.748, -7.709, -7.7, -7.632, -7.619]
816CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1CPD-1302_out_converted.sdf0.07107966871468578713.6610000000005[-8.285, -8.225, -8.007, -8.003, -7.988, -7.987, -7.971, -7.944, -7.87, -7.857, -7.838, -7.78, -7.78, -7.744, -7.721, -7.666, -7.625, -7.574, -7.532, -7.526]
817O=C1C=C(c2cc(O)c(=O)[nH]c2O)C(=O)NC1=OC16152_out_converted.sdf0.3495418106909957250.166[-7.249, -7.129, -7.1, -7.071, -7.01, -6.971, -6.971, -6.95, -6.903, -6.758, -6.75, -6.749, -6.744, -6.741, -6.724, -6.667, -6.667, -6.614, -6.493, -6.474]
818OC[C@@H](O)[C@H](O)[C@@H](O)COXYLITOL_out_converted.sdf0.2963895134660185152.146[-4.893, -4.752, -4.751, -4.65, -4.631, -4.625, -4.586, -4.561, -4.556, -4.541, -4.538, -4.526, -4.516, -4.513, -4.461, -4.46, -4.411, -4.402, -4.369, -4.343]
819CCCCC/C=C/C/C=C/C/C=C\C/C=C/C/C=C\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-22050_out_converted.sdf0.0277494825389125771146.0970000000002[-7.691, -7.459, -7.309, -7.3, -7.285, -7.23, -7.217, -7.21, -7.178, -7.144, -7.084, -7.059, -7.048, -7.038, -7.038, -7.024, -7.017, -6.97, -6.958, -6.917]
820Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2DELTA-TOCOPHEROL_out_converted.sdf0.3813468683032614402.66300000000024[-7.483, -6.855, -6.816, -6.666, -6.576, -6.567, -6.505, -6.493, -6.468, -6.44, -6.428, -6.402, -6.354, -6.312, -6.302, -6.238, -6.201, -6.196, -6.191, -6.162]
821O=c1cc2oc(-c3cc(O)c([O-])c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O)c1CPD-18092_out_converted.sdf0.13960623983359777595.4860000000002[-8.827, -8.743, -8.565, -8.552, -8.378, -8.33, -8.308, -8.308, -8.297, -8.285, -8.157, -8.133, -8.074, -8.039, -8.038, -7.848, -7.813, -7.768, -7.592, -7.565]
822COc1ccc2c(c1OC)[C@@H](O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1CCPD-14833_out_converted.sdf0.816856752612581415.4420000000003[-7.815, -7.61, -7.499, -7.395, -7.386, -7.258, -7.055, -7.005, -6.943, -6.927, -6.859, -6.785, -6.759, -6.742, -6.667, -6.626, -6.594, -6.552, -6.498, -6.481]
823C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12CC21783_out_converted.sdf0.19807655318169354638.883[-8.296, -8.106, -8.085, -8.041, -7.909, -7.811, -7.793, -7.786, -7.609, -7.496, -7.479, -7.426, -7.406, -7.386, -7.346, -7.308, -7.23, -7.183, -7.171, -7.152]
824O=C1[C@@H](O)[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@H]1O3-oxo-D-glucose-6-phosphate_out_converted.sdf0.42542617950632716256.10299999999995[-5.898, -5.723, -5.692, -5.681, -5.669, -5.656, -5.644, -5.629, -5.626, -5.605, -5.569, -5.566, -5.54, -5.53, -5.53, -5.527, -5.521, -5.513, -5.498, -5.465]
825Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1CPD-1828_out_converted.sdf0.12859281861668626616.3020000000002[-9.589, -9.347, -9.284, -9.177, -8.917, -8.888, -8.747, -8.73, -8.705, -8.669, -8.653, -8.647, -8.587, -8.572, -8.555, -8.546, -8.533, -8.497, -8.45, -8.37]
826CC[C@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)CCPD-7190_out_converted.sdf0.4455178632415569430.71700000000027[-7.144, -6.931, -6.8, -6.746, -6.662, -6.616, -6.563, -6.532, -6.479, -6.465, -6.441, -6.431, -6.298, -6.267, -6.262, -6.247, -6.228, -6.217, -6.216, -6.17]
827CC(=O)OCCc1ccccc1CPD-14529_out_converted.sdf0.6365051962344709164.204[-5.311, -5.189, -5.006, -5.001, -4.958, -4.953, -4.918, -4.917, -4.876, -4.865, -4.814, -4.795, -4.782, -4.733, -4.679, -4.627, -4.585, -4.532, -4.525, -4.515]
828O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O)cc1OCPD-3021_out_converted.sdf0.3351830044490491288.255[-7.691, -7.637, -7.606, -7.591, -7.582, -7.563, -7.52, -7.5, -7.474, -7.465, -7.457, -7.364, -7.339, -7.231, -7.158, -7.14, -7.138, -7.099, -7.093, -6.886]
829C[NH2+]C[C@@H](O)c1ccccc1N-METHYLPHENYLETHANOLAMINE_out_converted.sdf0.6239033897566755152.21699999999998[-5.461, -5.419, -5.172, -5.069, -5.025, -4.936, -4.915, -4.897, -4.833, -4.805, -4.799, -4.664, -4.657, -4.621, -4.606, -4.579, -4.48, -4.395, -4.252, -4.224]
830Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]CPD-9138_out_converted.sdf0.5701986965935285227.13199999999998[-6.206, -5.996, -5.983, -5.972, -5.928, -5.83, -5.823, -5.81, -5.746, -5.683, -5.588, -5.542, -5.531, -5.528, -5.504, -5.473, -5.466, -5.452, -5.435, -5.374]
831COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@@H]2O[C@@H]21C19586_out_converted.sdf0.5786735826746706328.276[-8.856, -8.35, -8.32, -8.082, -7.954, -7.879, -7.835, -7.733, -7.585, -7.551, -7.435, -7.388, -7.357, -7.251, -7.231, -7.225, -7.212, -7.092, -6.979, -6.968]
832C=C(CO)[C@@H]1C/C=C(\C)CC/C=C(\C)CC1CPD-9411_out_converted.sdf0.6971421779030031220.35599999999994[-4.058, -4.003, -3.902, -3.712, -3.627, -3.618, -3.58, -3.55, -3.538, -3.532, -3.524, -3.504, -3.382, -3.336, -3.261, -3.242, -3.2, -3.139, -3.088, -3.054]
833CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]1CC3CPD-8613_out_converted.sdf0.520007218593798443.6920000000003[-7.434, -7.131, -7.025, -6.936, -6.925, -6.802, -6.777, -6.726, -6.726, -6.704, -6.699, -6.667, -6.535, -6.512, -6.49, -6.457, -6.451, -6.448, -6.438, -6.342]
834[NH3+]Cc1cc(COP(=O)([O-])[O-])co1CPD-7644_out_converted.sdf0.5936208894027292206.11399999999998[-5.522, -5.394, -5.393, -5.349, -5.191, -5.136, -5.027, -4.957, -4.876, -4.865, -4.824, -4.797, -4.765, -4.754, -4.734, -4.727, -4.721, -4.659, -4.657, -4.573]
835C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12C05284_out_converted.sdf0.7479907013785353302.4140000000001[-7.698, -7.575, -7.249, -7.206, -7.194, -7.097, -7.047, -6.898, -6.831, -6.762, -6.622, -6.612, -6.572, -6.5, -6.498, -6.384, -6.218, -6.187, -6.174, -6.131]
836O=S(=O)([O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1ON6-O-disulfo-D-glucosamine_out_converted.sdf0.27673792633177036337.2840000000001[-6.624, -6.546, -6.45, -6.441, -6.418, -6.415, -6.286, -6.284, -6.207, -6.196, -6.078, -6.051, -6.045, -6.014, -5.995, -5.877, -5.841, -5.787, -5.773, -5.719]
837C=C[C@](C)(O)CC/C=C(\C)C=OCPD-14000_out_converted.sdf0.3862073227212322168.236[-5.357, -4.848, -4.523, -4.494, -4.485, -4.473, -4.442, -4.425, -4.358, -4.356, -4.329, -4.308, -4.276, -4.266, -4.259, -4.256, -4.22, -4.181, -4.175, -4.174]
838CCCC(=O)Oc1ccc([N+](=O)[O-])cc1CPD0-2413_out_converted.sdf0.32994011653349525209.20099999999996[-6.091, -5.975, -5.845, -5.835, -5.764, -5.651, -5.638, -5.583, -5.566, -5.53, -5.499, -5.482, -5.404, -5.391, -5.313, -5.311, -5.296, -5.221, -5.208, -5.126]
839CSCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]3-2-METHYLTHIOETHYLMALIC-ACID_out_converted.sdf0.5041195817751716206.219[-4.636, -4.601, -4.532, -4.516, -4.497, -4.378, -4.363, -4.334, -4.316, -4.304, -4.293, -4.292, -4.263, -4.238, -4.232, -4.178, -4.177, -4.148, -4.097, -4.053]
840CC(C)CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1COCPD-19023_out_converted.sdf0.1721793991390044496.50600000000026[-6.84, -6.796, -6.76, -6.708, -6.681, -6.6, -6.594, -6.523, -6.511, -6.456, -6.421, -6.391, -6.328, -6.283, -6.228, -6.203, -6.174, -6.048, -6.045, -6.018]
841O=C([O-])[C@H](O)c1ccc(O)cc1CPD-105_out_converted.sdf0.6023486700525952167.14[-6.897, -6.297, -6.08, -5.936, -5.912, -5.691, -5.677, -5.673, -5.645, -5.511, -5.483, -5.436, -5.324, -5.284, -5.129, -5.059, -5.045, -4.978, -4.961, -4.889]
842[NH3+]CCC[NH2+]CCCC=OCPD-6121_out_converted.sdf0.3216794431600301146.234[-4.59, -4.325, -4.176, -4.053, -3.835, -3.829, -3.804, -3.764, -3.718, -3.711, -3.657, -3.596, -3.492, -3.465, -3.455, -3.442, -3.422, -3.422, -3.377, -3.374]
843CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC[C@@H](C)CCOc1ccc2nc3ccccc3nc2c1CPD-7323_out_converted.sdf0.13431282977517525538.8200000000003[-7.218, -7.066, -7.06, -7.059, -7.033, -7.005, -6.997, -6.957, -6.952, -6.933, -6.922, -6.921, -6.918, -6.912, -6.886, -6.855, -6.854, -6.826, -6.792, -6.768]
844CNCCCC(=O)c1cccnc1C20361_out_converted.sdf0.5449625447364271178.235[-5.752, -5.422, -5.385, -5.299, -5.26, -5.247, -5.242, -5.137, -5.096, -5.046, -5.016, -4.864, -4.841, -4.798, -4.691, -4.69, -4.686, -4.684, -4.676, -4.67]
845CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-556_out_converted.sdf0.31082659444616634548.8050000000002[-8.157, -7.996, -7.908, -7.836, -7.799, -7.79, -7.778, -7.744, -7.7, -7.402, -7.33, -7.295, -7.278, -7.259, -7.255, -7.239, -7.223, -7.221, -7.214, -7.157]
846CC(C)/C=N/O2-METHYLPROPANAL-OXIME_out_converted.sdf0.289740217807447287.12199999999999[-4.466, -4.125, -4.113, -4.07, -4.065, -4.041, -3.947, -3.876, -3.875, -3.842, -3.81, -3.767, -3.745, -3.742, -3.712, -3.646, -3.561, -3.483, -3.402, -3.316]
847CCCCCC/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15651_out_converted.sdf0.04135488969053253957.8270000000001[-8.072, -7.572, -7.403, -7.3, -7.267, -7.264, -7.252, -7.243, -7.24, -7.237, -7.218, -7.211, -7.195, -7.157, -7.151, -7.146, -7.103, -7.076, -7.064, -7.023]
848CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC[C@@]13C[C@@]4(C)C[C@@H]5C(=O)OC[C@]51[C@@](C)(C[C@@H]23)C4=OCPD-17342_out_converted.sdf0.5654343103988647412.5260000000002[-6.412, -6.273, -6.091, -6.062, -5.987, -5.798, -5.752, -5.703, -5.695, -5.604, -5.598, -5.592, -5.566, -5.547, -5.481, -5.459, -5.397, -5.272, -5.27, -5.149]
849Cc1ncc(C[n+]2c([C@@H](O)CC(C)C)sc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1C15974_out_converted.sdf0.21884403175476785511.4540000000002[-8.294, -8.292, -8.248, -8.065, -7.986, -7.874, -7.796, -7.79, -7.731, -7.694, -7.622, -7.621, -7.618, -7.55, -7.512, -7.507, -7.493, -7.481, -7.308, -7.267]
850CCCCC(=O)[O-]VALERATE_out_converted.sdf0.4987673823665796101.12499999999999[-4.796, -4.324, -4.272, -4.144, -4.133, -4.095, -4.068, -4.059, -4.056, -4.021, -4.002, -3.989, -3.924, -3.868, -3.86, -3.78, -3.743, -3.688, -3.683, -3.574]
851O=c1[nH]c(=S)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1C16618_out_converted.sdf0.2698015414360153380.27500000000003[-8.072, -8.027, -7.94, -7.754, -7.605, -7.602, -7.577, -7.529, -7.416, -7.405, -7.381, -7.354, -7.351, -7.279, -7.271, -7.261, -7.233, -7.18, -7.134, -7.09]
852C=C(C)[C@H]1CC[C@@H](C)[C@@]12CC=C(C)CC2CPD-8240_out_converted.sdf0.5418461603175864204.35699999999994[-6.051, -5.631, -5.538, -5.417, -5.349, -5.297, -5.2, -5.192, -5.15, -5.137, -5.106, -5.085, -4.974, -4.837, -4.819, -4.615, -4.614, -4.595, -4.52, -4.517]
853O=C([O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1OCPD-12725_out_converted.sdf0.30347161114546695445.35600000000017[-8.689, -8.666, -8.652, -8.645, -8.478, -8.447, -8.353, -8.312, -8.269, -8.232, -8.174, -8.131, -8.109, -8.076, -8.047, -8.043, -7.943, -7.938, -7.883, -7.852]
854CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16331_out_converted.sdf0.03358252969979871015.9070000000005[-7.352, -7.201, -7.187, -7.056, -7.038, -7.019, -7.016, -7.0, -6.993, -6.989, -6.961, -6.934, -6.911, -6.886, -6.882, -6.873, -6.858, -6.835, -6.785, -6.771]
855COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1[O-]CPD-14907_out_converted.sdf0.5153693603441152331.2560000000001[-7.724, -7.664, -7.534, -7.208, -7.151, -6.967, -6.943, -6.824, -6.823, -6.805, -6.761, -6.744, -6.739, -6.664, -6.625, -6.577, -6.573, -6.461, -6.444, -6.339]
856C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OAPIGENIN-7-O-NEOHESPERIDOSIDE_out_converted.sdf0.17259985225753813577.5150000000003[-9.332, -9.159, -9.118, -9.077, -9.035, -8.967, -8.949, -8.929, -8.906, -8.847, -8.844, -8.816, -8.808, -8.789, -8.73, -8.724, -8.724, -8.718, -8.64, -8.505]
857OC/C=C/ClC06612_out_converted.sdf0.505700441737672792.525[-3.594, -3.55, -3.438, -3.412, -3.345, -3.328, -3.324, -3.288, -3.185, -3.137, -3.123, -3.08, -3.025, -2.972, -2.971, -2.97, -2.892, -2.882, -2.824, -2.809]
858CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1CPD-21488_out_converted.sdf0.10237032615701001377.52500000000003[-6.497, -6.281, -6.261, -5.941, -5.911, -5.865, -5.843, -5.663, -5.655, -5.628, -5.61, -5.508, -5.483, -5.465, -5.462, -5.448, -5.427, -5.426, -5.396, -5.376]
859CCCCCC/C=C\CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-19159_out_converted.sdf0.032506887720276351043.961[-7.213, -6.994, -6.971, -6.97, -6.919, -6.911, -6.89, -6.834, -6.815, -6.812, -6.808, -6.804, -6.784, -6.728, -6.727, -6.726, -6.713, -6.703, -6.621, -6.59]
860CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/COCPD-16973_out_converted.sdf0.332237796726723358.6100000000001[-5.871, -5.176, -5.104, -5.101, -5.094, -5.075, -5.027, -5.002, -4.921, -4.903, -4.884, -4.882, -4.88, -4.879, -4.849, -4.818, -4.793, -4.778, -4.774, -4.766]
861C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1OCPD-17496_out_converted.sdf0.5189137823015021285.252[-7.262, -7.251, -7.047, -6.802, -6.786, -6.602, -6.586, -6.524, -6.492, -6.469, -6.463, -6.412, -6.334, -6.265, -6.265, -6.253, -6.167, -6.15, -6.149, -6.101]
862Cc1cc(O)cc(O)c1-c1cc([O-])cc(=O)o1CPD-11553_out_converted.sdf0.768705553530074233.19899999999996[-6.957, -6.703, -6.655, -6.612, -6.584, -6.478, -6.458, -6.432, -6.411, -6.407, -6.395, -6.313, -6.288, -6.287, -6.268, -6.258, -6.224, -6.223, -6.216, -6.126]
863COc1cc(O)c(C)c(C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1OCPD-9871_out_converted.sdf0.05995394091997425835.3549999999997[-5.879, -5.594, -5.461, -5.424, -5.389, -5.379, -5.372, -5.349, -5.342, -5.297, -5.294, -5.291, -5.28, -5.278, -5.255, -5.245, -5.234, -5.231, -5.218, -5.155]
864C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]CPD0-1085_out_converted.sdf0.10289842985207129531.5430000000002[-7.095, -7.012, -6.969, -6.854, -6.844, -6.759, -6.729, -6.722, -6.68, -6.595, -6.563, -6.562, -6.532, -6.453, -6.449, -6.446, -6.414, -6.396, -6.39, -6.376]
865O=C([O-])CCc1ccc(O)cc1PHLORETATE_out_converted.sdf0.6892563377334888165.168[-5.96, -5.791, -5.768, -5.644, -5.585, -5.584, -5.57, -5.41, -5.402, -5.359, -5.287, -5.283, -5.148, -5.141, -5.136, -4.951, -4.882, -4.83, -4.729]
866C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]CPD1F-137_out_converted.sdf0.5672554990038745331.38800000000003[-8.74, -8.193, -8.149, -8.048, -7.204, -7.07, -6.968, -6.829, -6.717, -6.409, -6.407, -6.382, -6.377, -6.37, -6.345, -6.341, -6.289, -6.214, -6.202, -6.181]
867Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=OCPD-15548_out_converted.sdf0.23161171354524687544.2990000000002[-9.781, -9.724, -9.685, -9.504, -9.457, -9.383, -9.302, -9.227, -9.205, -9.047, -8.958, -8.823, -8.79, -8.751, -8.737, -8.734, -8.718, -8.718, -8.715, -8.695]
868CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\Cc1cc(O)c2ccccc2c1OCPD-12115_out_converted.sdf0.08928576144597135705.1240000000004[-6.861, -6.806, -6.774, -6.654, -6.563, -6.536, -6.518, -6.502, -6.495, -6.418, -6.407, -6.397, -6.397, -6.386, -6.364, -6.36, -6.353, -6.352, -6.316, -6.315]
869CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]INDOLE-3-ACETYL-LEU_out_converted.sdf0.8305832377760345287.33900000000006[-7.397, -7.318, -7.317, -7.131, -7.125, -7.077, -6.846, -6.83, -6.813, -6.8, -6.799, -6.765, -6.724, -6.591, -6.524, -6.481, -6.457, -6.356, -6.278, -6.254]
870C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12CCPD-18796_out_converted.sdf0.7713900292451945391.5720000000002[-7.055, -7.027, -6.905, -6.876, -6.831, -6.805, -6.801, -6.797, -6.782, -6.706, -6.636, -6.614, -6.571, -6.561, -6.556, -6.509, -6.453, -6.441, -6.438, -6.432]
871COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\C(=O)OCCPD-7973_out_converted.sdf0.2565474911207081408.5380000000002[-5.351, -5.345, -5.331, -5.214, -5.206, -5.206, -5.205, -5.16, -5.15, -5.108, -5.043, -5.041, -5.04, -5.012, -5.0, -4.996, -4.978, -4.96, -4.936, -4.88]
872COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)cc1OCPD-8924_out_converted.sdf0.8680778917478814344.4310000000001[-7.349, -7.084, -7.004, -6.983, -6.924, -6.909, -6.888, -6.819, -6.744, -6.729, -6.592, -6.528, -6.421, -6.403, -6.325, -6.316, -6.316, -6.297, -6.294, -6.291]
873CC1(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCPD-13670_out_converted.sdf0.48525545799158265456.71100000000035[-7.757, -7.732, -7.568, -7.5, -7.492, -7.488, -7.46, -7.459, -7.427, -7.404, -7.368, -7.362, -7.295, -7.293, -7.272, -7.229, -7.228, -7.183, -7.057, -6.939]
874O=c1ccn([C@@H]2O[C@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)[nH]1CPD-3725_out_converted.sdf0.5794846711462068305.159[-7.536, -7.428, -7.096, -7.051, -7.042, -7.026, -7.017, -6.999, -6.775, -6.717, -6.704, -6.643, -6.64, -6.609, -6.596, -6.577, -6.445, -6.405, -6.382, -6.38]
875O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OCPD-13997_out_converted.sdf0.197636195694937420.26000000000005[-6.968, -6.923, -6.881, -6.849, -6.778, -6.686, -6.679, -6.662, -6.47, -6.467, -6.462, -6.446, -6.438, -6.435, -6.374, -6.358, -6.275, -6.244, -6.175, -6.12]
876CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C(=O)[O-]PRISTANATE_out_converted.sdf0.48913418855594243297.503[-5.309, -5.268, -5.241, -5.237, -5.19, -5.168, -5.093, -5.066, -4.968, -4.929, -4.907, -4.873, -4.859, -4.767, -4.746, -4.733, -4.724, -4.721, -4.715, -4.71]
877C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-15506_out_converted.sdf0.5938284269641622446.6280000000004[-7.577, -7.399, -7.141, -7.114, -7.064, -7.046, -6.995, -6.935, -6.916, -6.902, -6.826, -6.815, -6.782, -6.781, -6.765, -6.759, -6.728, -6.577, -6.544, -6.532]
878Cc1c(NO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]CPD-10448_out_converted.sdf0.300282932198643375.2900000000002[-8.272, -7.59, -7.54, -7.478, -7.44, -7.329, -7.238, -7.153, -7.076, -7.039, -7.023, -7.018, -6.988, -6.944, -6.922, -6.897, -6.865, -6.814, -6.802, -6.79]
879CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)[O-]CPD-8117_out_converted.sdf0.37124715261705843277.42799999999994[-5.125, -4.93, -4.721, -4.665, -4.631, -4.623, -4.616, -4.61, -4.608, -4.597, -4.594, -4.577, -4.574, -4.574, -4.566, -4.554, -4.541, -4.52, -4.512, -4.459]
880O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)cc-3oc2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1OCPD-7140_out_converted.sdf0.0535432501453131756.6660000000004[-9.738, -9.547, -9.508, -9.336, -9.336, -9.251, -9.237, -9.224, -9.134, -8.993, -8.893, -8.675, -8.554, -8.505, -8.43, -8.411, -8.372, -8.317, -8.272, -8.267]
881CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CO[P@](=O)([O-])OP(=O)([O-])[O-]UNDECAPRENYL-DIPHOSPHATE_out_converted.sdf0.04581446760041177924.258[-6.436, -6.378, -6.375, -6.372, -6.363, -6.343, -6.314, -6.282, -6.278, -6.261, -6.256, -6.253, -6.238, -6.226, -6.205, -6.205, -6.156, -6.146, -6.126, -6.112]
882[NH3+][C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(=O)nc[nH]c32)[C@H](O)[C@@H]1O)C(=O)[O-]CPD-601_out_converted.sdf0.3476349233196884385.4020000000001[-7.276, -7.194, -7.181, -7.131, -7.118, -7.09, -7.004, -6.905, -6.903, -6.897, -6.889, -6.873, -6.792, -6.731, -6.717, -6.716, -6.68, -6.636, -6.636, -6.63]
883C[C@H](O)C(=O)c1ccccc1CPD-15061_out_converted.sdf0.6440417477413259150.177[-5.98, -5.82, -5.812, -5.757, -5.64, -5.528, -5.527, -5.485, -5.39, -5.308, -5.23, -5.229, -5.201, -5.156, -5.021, -4.974, -4.938, -4.812, -4.719, -4.663]
884CCCCCCCC/C=C\CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-19171_out_converted.sdf0.032506887720276351043.9610000000002[-7.669, -7.587, -7.569, -7.5, -7.454, -7.448, -7.443, -7.415, -7.404, -7.392, -7.333, -7.32, -7.3, -7.291, -7.259, -7.254, -7.229, -7.219, -7.213, -7.192]
885CCCCCC/C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15637_out_converted.sdf0.04135488969053253957.8270000000001[-7.458, -7.424, -7.234, -7.205, -7.205, -7.203, -7.195, -7.194, -7.181, -7.159, -7.123, -7.117, -7.098, -7.084, -7.083, -7.073, -7.047, -7.004, -6.971, -6.958]
886CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-17324_out_converted.sdf0.0285842200021888361092.0050000000003[-7.264, -7.135, -7.078, -7.078, -7.072, -6.955, -6.938, -6.925, -6.913, -6.913, -6.823, -6.809, -6.808, -6.804, -6.802, -6.797, -6.791, -6.737, -6.732, -6.681]
887C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]S-LACTOYL-GLUTATHIONE_out_converted.sdf0.26966490180897906378.3830000000002[-7.005, -6.975, -6.962, -6.867, -6.831, -6.794, -6.791, -6.759, -6.748, -6.73, -6.704, -6.592, -6.586, -6.534, -6.522, -6.463, -6.385, -6.285, -6.268, -6.245]
888O=Cc1ccc(S(=O)(=O)[O-])cc14-SULFOBENZALDEHYDE_out_converted.sdf0.4934711979769115185.17999999999998[-5.669, -5.654, -5.625, -5.507, -5.423, -5.409, -5.402, -5.227, -5.194, -5.19, -5.097, -5.091, -5.039, -5.014, -4.967, -4.872, -4.845, -4.829, -4.811, -4.76]
889[NH3+][C@@H](CCCN(O)C=O)C(=O)[O-]CPD-12097_out_converted.sdf0.25476530801028696176.17199999999997[-5.222, -5.093, -4.993, -4.99, -4.846, -4.806, -4.779, -4.765, -4.756, -4.739, -4.592, -4.559, -4.556, -4.554, -4.54, -4.464, -4.455, -4.386, -4.371, -4.37]
890O=C([O-])c1[nH]c(C(=O)[O-])c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12CPD-11786_out_converted.sdf0.43863616618092494383.3630000000001[-8.88, -8.847, -8.461, -8.441, -8.175, -8.167, -7.781, -7.768, -7.763, -7.742, -7.707, -7.704, -7.677, -7.664, -7.579, -7.549, -7.543, -7.499, -7.488, -7.458]
891OCCCCCCCCCCCCCCCCCCOCPD-17643_out_converted.sdf0.3601832445039736286.49999999999994[-5.073, -4.808, -4.764, -4.74, -4.715, -4.659, -4.645, -4.636, -4.623, -4.578, -4.576, -4.568, -4.541, -4.53, -4.482, -4.464, -4.443, -4.425, -4.388, -4.354]
892O=C1NC[C@H](F)C(=O)N1C16630_out_converted.sdf0.4513418048448232132.094[-5.213, -5.199, -4.996, -4.977, -4.75, -4.643, -4.614, -4.539, -4.52, -4.475, -4.452, -4.412, -4.377, -4.304, -4.303, -4.302, -4.212, -4.199, -4.146, -4.116]
893O=C([O-])C[C@@]1(Cl)C=CC(=O)O12-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE_out_converted.sdf0.4061336763051003175.547[-5.09, -4.905, -4.839, -4.752, -4.745, -4.654, -4.631, -4.61, -4.533, -4.477, -4.477, -4.463, -4.429, -4.425, -4.368, -4.352, -4.308, -4.306, -4.275, -4.247]
894O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21NARINGENIN-7-O-BETA-D-GLUCOSIDE_out_converted.sdf0.3850263542153965434.3970000000001[-8.674, -8.64, -8.505, -8.439, -8.333, -8.288, -8.258, -8.22, -8.212, -8.152, -8.089, -8.03, -8.021, -7.935, -7.912, -7.908, -7.893, -7.825, -7.755, -7.697]
895CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)([O-])[O-]CPD-8268_out_converted.sdf0.027390366078710416698.9630000000002[-5.646, -5.637, -5.545, -5.509, -5.484, -5.464, -5.451, -5.402, -5.398, -5.393, -5.385, -5.382, -5.376, -5.373, -5.365, -5.354, -5.318, -5.317, -5.316, -5.314]
896S=C=NCc1c[nH]c2ccccc12CPDQT-429_out_converted.sdf0.5693282384561345188.25500000000002[-5.716, -5.688, -5.23, -5.19, -5.172, -5.151, -5.142, -5.011, -4.976, -4.92, -4.913, -4.884, -4.883, -4.844, -4.804, -4.719, -4.711, -4.593, -4.565]
897[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1OD-GLUCOSAMINE-6-P_out_converted.sdf0.36386953964877267258.143[-6.141, -6.128, -6.127, -5.935, -5.882, -5.826, -5.82, -5.802, -5.772, -5.735, -5.716, -5.683, -5.678, -5.662, -5.645, -5.631, -5.613, -5.609, -5.563, -5.528]
898O=C/C(=C/C=C(\O)C(=O)[O-])CC(=O)[O-]CPD-783_out_converted.sdf0.22457078313714962198.12999999999994[-5.539, -5.321, -5.319, -5.275, -5.115, -5.112, -5.106, -5.073, -5.038, -5.029, -4.992, -4.965, -4.937, -4.93, -4.907, -4.899, -4.844, -4.816, -4.797, -4.796]
899COc1cc2ccc(=O)oc2c(O)c1OCPD-21613_out_converted.sdf0.5435400660603877208.16899999999998[-6.257, -6.184, -6.056, -6.006, -5.983, -5.94, -5.917, -5.844, -5.837, -5.831, -5.826, -5.805, -5.794, -5.665, -5.642, -5.633, -5.62, -5.611, -5.578, -5.538]
900[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]SPERMINE_out_converted.sdf0.24955496255503118206.37799999999996[-4.535, -4.478, -4.415, -4.346, -4.269, -4.269, -4.267, -4.225, -4.197, -4.188, -4.155, -4.14, -4.127, -4.101, -4.096, -4.066, -4.056, -4.052, -4.027, -4.012]
901CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21CCPD66-23_out_converted.sdf0.7209969016123511332.4840000000001[-7.655, -7.141, -6.888, -6.712, -6.558, -6.456, -6.398, -6.368, -6.281, -6.214, -6.202, -6.195, -6.151, -6.128, -6.101, -6.058, -6.046, -6.038, -6.003, -5.928]
902O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]CPD-1107_out_converted.sdf0.23811737244006112569.9710000000002[-7.502, -7.087, -6.877, -6.869, -6.728, -6.658, -6.547, -6.529, -6.507, -6.467, -6.452, -6.439, -6.405, -6.342, -6.341, -6.313, -6.298, -6.286, -6.279, -6.268]
903CCCCC[C@@H](/C=C/C=C/C/C=C/C/C=C/CCCC(=O)NCCO)OOCPD-22255_out_converted.sdf0.11241531012837082379.5410000000001[-5.642, -5.592, -5.547, -5.535, -5.5, -5.478, -5.425, -5.41, -5.311, -5.308, -5.281, -5.258, -5.191, -5.185, -5.176, -5.16, -5.159, -5.136, -5.135, -5.098]
904CC(=O)NCCCC[C@@H](NC(C)=O)C(=O)N[C@H](C)C(=O)[O-]CPD-20746_out_converted.sdf0.4265228986155858300.33500000000004[-6.695, -6.69, -6.634, -6.582, -6.387, -6.293, -6.201, -6.189, -6.147, -6.081, -6.08, -6.03, -5.995, -5.981, -5.979, -5.948, -5.938, -5.885, -5.872, -5.794]
905C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)C[C@@]132CPD-13616_out_converted.sdf0.6715898066651083220.35599999999994[-6.181, -6.018, -5.912, -5.824, -5.744, -5.702, -5.617, -5.568, -5.556, -5.467, -5.44, -5.399, -5.258, -5.24, -5.235, -5.231, -5.208, -5.082, -5.052, -4.989]
906CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/Cc1cc(O)c(C)c(C)c1OCPD-15834_out_converted.sdf0.2838238145919156410.64200000000017[-6.831, -6.593, -6.57, -6.56, -6.511, -6.465, -6.442, -6.392, -6.387, -6.381, -6.354, -6.352, -6.335, -6.317, -6.287, -6.27, -6.27, -6.259, -6.153, -6.126]
907Cc1nc(C(=O)O)sc1CCO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC20784_out_converted.sdf0.15869449227531027596.4080000000002[-8.177, -8.1, -7.865, -7.792, -7.786, -7.745, -7.712, -7.67, -7.666, -7.662, -7.598, -7.58, -7.562, -7.556, -7.533, -7.513, -7.511, -7.437, -7.434, -7.375]
908C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12CCPD-3743_out_converted.sdf0.3800928865397606514.7050000000003[-7.908, -7.852, -7.711, -7.623, -7.496, -7.376, -7.306, -7.296, -7.21, -7.2, -7.199, -7.126, -7.124, -7.07, -7.009, -6.947, -6.922, -6.92, -6.919, -6.915]
909O=C([O-])CC[C@@](O)(CC(=O)[O-])C(=O)[O-]HOMO-CIT_out_converted.sdf0.4557475549923871203.12599999999998[-5.096, -5.008, -4.884, -4.872, -4.855, -4.853, -4.829, -4.794, -4.765, -4.748, -4.734, -4.717, -4.696, -4.682, -4.645, -4.633, -4.632, -4.629, -4.593, -4.575]
910O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1OC00181_out_converted.sdf0.3042503204978373150.13[-5.804, -5.735, -5.502, -5.478, -5.415, -5.172, -5.075, -4.994, -4.925, -4.866, -4.863, -4.841, -4.817, -4.807, -4.774, -4.747, -4.732, -4.729, -4.715, -4.704]
911C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([C@H](O)[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=OCPD-19268_out_converted.sdf0.23642706761352433458.4230000000002[-9.052, -8.401, -8.184, -8.152, -7.4, -7.129, -7.085, -7.013, -7.005, -6.915, -6.789, -6.767, -6.735, -6.729, -6.709, -6.695, -6.643, -6.615, -6.504, -6.444]
912O=CCc1c[nH]c2ccccc12INDOLE_ACETALDEHYDE_out_converted.sdf0.6668688497006503159.188[-6.978, -6.547, -5.988, -5.984, -5.89, -5.822, -5.763, -5.668, -5.459, -5.441, -5.392, -5.373, -5.348, -5.288, -5.194, -5.136, -5.135, -5.096, -5.084]
913O=C(COP(=O)([O-])[O-])Cc1c[nH]cn1IMIDAZOLE-ACETOL-P_out_converted.sdf0.5921777246058874218.10500000000002[-5.592, -5.508, -5.474, -5.399, -5.343, -5.329, -5.308, -5.189, -5.167, -5.16, -5.117, -5.103, -5.061, -5.026, -5.021, -5.009, -4.981, -4.957, -4.92, -4.918]
914N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O)C(=O)OC16567_out_converted.sdf0.02681443214979729737.9030000000002[-6.869, -6.52, -6.446, -6.402, -6.361, -6.345, -6.307, -6.251, -6.242, -6.208, -6.202, -6.198, -6.195, -6.189, -6.181, -6.155, -6.146, -6.132, -6.105, -6.087]
915C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CTAUROLITHOCHOLATE_out_converted.sdf0.5317930200441895482.7070000000004[-7.857, -7.682, -7.682, -7.637, -7.542, -7.411, -7.398, -7.355, -7.345, -7.336, -7.316, -7.244, -7.201, -7.198, -6.962, -6.943, -6.916, -6.904, -6.862, -6.797]
916CC(=O)/C=C/C=C(\C)CCC=C(C)CCPD-13371_out_converted.sdf0.36741905553839255192.30199999999996[-5.215, -5.042, -5.013, -5.007, -5.004, -4.963, -4.932, -4.842, -4.811, -4.789, -4.767, -4.7, -4.654, -4.613, -4.597, -4.565, -4.544, -4.508, -4.498, -4.441]
917O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21NARINGENIN-CMPD_out_converted.sdf0.7421139126791214272.25600000000003[-7.904, -7.627, -7.349, -7.334, -7.23, -7.038, -7.024, -6.945, -6.81, -6.798, -6.763, -6.72, -6.701, -6.677, -6.657, -6.531, -6.524, -6.457, -6.426, -6.302]
918C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-12173_out_converted.sdf0.051166394508414606849.599[-8.829, -8.674, -8.666, -8.611, -8.609, -8.602, -8.575, -8.518, -8.505, -8.493, -8.444, -8.436, -8.425, -8.412, -8.409, -8.408, -8.397, -8.393, -8.328, -8.318]
919Cc1c([N+](=O)[O-])cc(NO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-]CPD-10460_out_converted.sdf0.300282932198643375.2900000000001[-7.418, -7.323, -7.307, -7.267, -7.23, -7.225, -7.212, -7.189, -7.118, -7.094, -7.081, -7.052, -6.994, -6.969, -6.949, -6.934, -6.932, -6.891, -6.826, -6.769]
920CC(=O)OCC[C@H]([NH3+])C(=O)[O-]CPD-667_out_converted.sdf0.4537548484623877161.157[-5.071, -4.856, -4.838, -4.79, -4.724, -4.704, -4.674, -4.658, -4.597, -4.594, -4.581, -4.512, -4.503, -4.491, -4.489, -4.447, -4.406, -4.385, -4.353, -4.338]
921OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1OALPHA-MALTOSE_out_converted.sdf0.24325846760776557342.297[-7.363, -6.918, -6.777, -6.738, -6.675, -6.623, -6.599, -6.598, -6.573, -6.556, -6.539, -6.459, -6.433, -6.432, -6.415, -6.376, -6.338, -6.335, -6.206, -6.192]
922OCC[C@H](O)COCPD-16716_out_converted.sdf0.4197930669997351106.121[-4.42, -4.311, -4.247, -4.139, -4.074, -4.055, -4.016, -3.998, -3.956, -3.947, -3.906, -3.885, -3.872, -3.76, -3.758, -3.719, -3.698, -3.676, -3.674, -3.637]
923CC(=O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)O[C@@H]1OCPD-14762_out_converted.sdf0.12836259029793193599.3390000000004[-8.294, -7.918, -7.733, -7.652, -7.64, -7.639, -7.525, -7.455, -7.448, -7.372, -7.243, -7.238, -7.233, -7.222, -7.216, -7.213, -7.154, -7.15, -7.116, -7.041]
924N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1C=CC(Br)=C[C@H]1O)C(=O)NCC(=O)O)C(=O)OC14847_out_converted.sdf0.2202593243839853480.3370000000002[-6.894, -6.87, -6.828, -6.764, -6.732, -6.672, -6.66, -6.645, -6.628, -6.535, -6.533, -6.492, -6.489, -6.459, -6.442, -6.421, -6.385, -6.366, -6.357, -6.22]
925CCCCCCCCCCCCCC/C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-8171_out_converted.sdf0.0371864477514513641056.016[-7.049, -7.032, -6.975, -6.877, -6.865, -6.852, -6.845, -6.835, -6.775, -6.758, -6.734, -6.721, -6.715, -6.7, -6.674, -6.672, -6.67, -6.647, -6.62, -6.609]
926O=[P@@]1(N(CCCl)CCCl)NCCCO1C07888_out_converted.sdf0.6057206690801091261.089[-4.844, -4.842, -4.811, -4.802, -4.766, -4.76, -4.749, -4.749, -4.74, -4.739, -4.712, -4.663, -4.635, -4.621, -4.547, -4.521, -4.514, -4.486, -4.483, -4.421]
927C[C@@H](CO)NC(=O)CC[C@H]([NH3+])C(=O)[O-]CPD-9373_out_converted.sdf0.41819690263932907204.22599999999997[-4.931, -4.931, -4.928, -4.912, -4.864, -4.818, -4.804, -4.8, -4.755, -4.742, -4.707, -4.706, -4.69, -4.677, -4.67, -4.654, -4.644, -4.611, -4.561, -4.52]
928Cc1ncc(C[n+]2csc(CCOP(=O)([O-])[O-])c2C)c(N)n1THIAMINE-P_out_converted.sdf0.5508104044919614343.3250000000001[-7.204, -6.981, -6.852, -6.85, -6.383, -6.278, -6.168, -6.121, -6.004, -5.958, -5.945, -5.936, -5.901, -5.879, -5.842, -5.83, -5.824, -5.793, -5.761, -5.746]
929CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=OCPD-9720_out_converted.sdf0.08769969304533064785.254[-6.643, -6.572, -6.491, -6.425, -6.401, -6.396, -6.376, -6.36, -6.339, -6.336, -6.335, -6.318, -6.314, -6.309, -6.289, -6.262, -6.249, -6.228, -6.227, -6.192]
930CC(=O)C(=O)[C@@H](O)CODIHYDROXYPENTANEDIONE_out_converted.sdf0.4580210428294641132.11499999999998[-5.002, -4.842, -4.752, -4.692, -4.583, -4.505, -4.436, -4.413, -4.405, -4.376, -4.352, -4.34, -4.324, -4.3, -4.294, -4.267, -4.195, -4.157, -4.038, -3.975]
931O=CCCOHYDROXYPROPANAL_out_converted.sdf0.451024783314834774.079[-3.587, -3.444, -3.441, -3.364, -3.343, -3.302, -3.297, -3.295, -3.283, -3.178, -3.159, -3.107, -3.067, -3.055, -3.035, -3.019, -2.983, -2.972, -2.961, -2.902]
932CC1(C)CC[C@@]2(C)[C@@H](C1)[C@@]13O[C@@H]1C[C@@H]1[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]1(C)[C@]3(C)C[C@@H]2OCPD-16622_out_converted.sdf0.41582900504584197458.72700000000026[-8.223, -7.949, -7.833, -7.796, -7.694, -7.598, -7.583, -7.466, -7.454, -7.434, -7.415, -7.409, -7.392, -7.377, -7.342, -7.278, -7.233, -7.204, -7.133, -7.1]
933CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-17420_out_converted.sdf0.492351290356699450.7040000000003[-8.1, -8.052, -7.982, -7.897, -7.751, -7.736, -7.727, -7.714, -7.658, -7.615, -7.575, -7.482, -7.45, -7.447, -7.441, -7.391, -7.383, -7.371, -7.271, -7.256]
934C[N+](C)(C)CCP(=O)(O)OC06459_out_converted.sdf0.4556041944376596168.15300000000002[-4.205, -4.072, -4.05, -4.018, -4.006, -4.003, -3.965, -3.914, -3.913, -3.911, -3.862, -3.829, -3.803, -3.798, -3.792, -3.714, -3.694, -3.637, -3.632, -3.613]
935CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-10280_out_converted.sdf0.0443188702655846341114.14[-6.834, -6.682, -6.599, -6.547, -6.533, -6.47, -6.414, -6.33, -6.308, -6.307, -6.305, -6.256, -6.253, -6.249, -6.246, -6.193, -6.19, -6.187, -6.186, -6.181]
936CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12CCPD-15454_out_converted.sdf0.152158955360759754.9989999999998[-8.277, -8.265, -8.242, -7.971, -7.939, -7.845, -7.636, -7.595, -7.492, -7.458, -7.282, -7.201, -7.2, -7.135, -7.112, -7.103, -7.1, -7.091, -7.033, -7.002]
937Cc1ncc(C(=O)[O-])c(C(=O)[O-])c1OCPD-234_out_converted.sdf0.5735826947394755195.12999999999997[-5.964, -5.892, -5.634, -5.515, -5.486, -5.461, -5.461, -5.376, -5.33, -5.316, -5.28, -5.238, -5.209, -5.183, -5.181, -5.178, -5.145, -5.074, -5.041, -4.904]
938O=C([O-])c1cc2cc(O)c(O)cc2[nH]156-DIHYDROXYINDOLE-2-CARBOXYLATE_out_converted.sdf0.5513153106030285192.14999999999998[-6.277, -6.161, -5.976, -5.959, -5.927, -5.912, -5.828, -5.753, -5.747, -5.725, -5.724, -5.699, -5.698, -5.66, -5.654, -5.639, -5.62, -5.573, -5.565, -5.547]
939CCCCCC/C=C/CCCCCCCCCC(=O)[O-]CPD-9247_out_converted.sdf0.3201536922255332281.4599999999999[-4.789, -4.774, -4.766, -4.761, -4.708, -4.659, -4.548, -4.513, -4.505, -4.472, -4.451, -4.451, -4.445, -4.405, -4.389, -4.382, -4.366, -4.35, -4.348, -4.256]
940C=C(C)[C@H]1CC[C@]2(C1)C(C)=CCC[C@H]2CCPD-4703_out_converted.sdf0.5418461603175865204.35699999999997[-6.102, -6.016, -5.99, -5.423, -5.329, -5.269, -5.255, -5.239, -5.214, -5.198, -5.191, -5.168, -5.167, -5.081, -5.039, -4.96, -4.938, -4.938, -4.934, -4.922]
941CCCCC/C=C\C/C=C\C/C=C\C/C=C/C/C=C/CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16387_out_converted.sdf0.016721151450735881106.0760000000002[-7.397, -7.276, -7.226, -7.218, -7.077, -7.064, -7.061, -7.041, -6.989, -6.982, -6.92, -6.882, -6.853, -6.846, -6.799, -6.775, -6.752, -6.746, -6.729, -6.692]
942COC(=O)/C=C(/C)CC/C=C(/C)CC[C@H]1OC1(C)CCPD-8838_out_converted.sdf0.3044364807645891266.381[-5.971, -5.724, -5.665, -5.584, -5.532, -5.47, -5.459, -5.45, -5.406, -5.397, -5.382, -5.363, -5.356, -5.344, -5.327, -5.282, -5.271, -5.268, -5.238, -5.188]
943C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]S-3-HYDROXYBUTANOYL-COA_out_converted.sdf0.05134205536385938849.599[-8.36, -8.283, -8.259, -8.114, -7.997, -7.984, -7.96, -7.956, -7.951, -7.95, -7.95, -7.943, -7.941, -7.933, -7.898, -7.897, -7.867, -7.859, -7.754, -7.734]
944[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]Glutamates_out_converted.sdf0.4341728823083112146.12199999999999[-5.068, -5.038, -5.035, -4.857, -4.809, -4.795, -4.682, -4.596, -4.549, -4.543, -4.451, -4.414, -4.374, -4.359, -4.346, -4.259, -4.221, -4.199, -4.195, -4.117]
945CC[C@H](O)CC(=O)C(=O)[O-]CPD-13722_out_converted.sdf0.4864824853454123145.134[-5.561, -4.924, -4.903, -4.877, -4.807, -4.793, -4.769, -4.742, -4.624, -4.591, -4.582, -4.575, -4.551, -4.52, -4.51, -4.481, -4.476, -4.451, -4.414, -4.36]
946C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)OC20957_out_converted.sdf0.4412508697293821218.20899999999997[-5.873, -5.812, -5.795, -5.684, -5.673, -5.635, -5.616, -5.589, -5.495, -5.472, -5.423, -5.41, -5.403, -5.371, -5.36, -5.314, -5.296, -5.261, -5.199, -5.18]
947O=C([O-])[C@@H]1CCCN1C(=O)Cc1c[nH]c2ccccc12CPD-11231_out_converted.sdf0.8802995672532965271.29600000000005[-7.889, -7.492, -7.376, -7.112, -7.061, -7.033, -6.961, -6.942, -6.9, -6.827, -6.784, -6.726, -6.719, -6.693, -6.692, -6.579, -6.543, -6.53, -6.477, -6.416]
948C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CC17336_out_converted.sdf0.5975243574251858416.6460000000003[-7.756, -7.112, -7.029, -6.832, -6.723, -6.674, -6.552, -6.546, -6.52, -6.436, -6.429, -6.355, -6.344, -6.33, -6.317, -6.304, -6.284, -6.264, -6.232, -6.224]
949C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C)C[C@@H](O)[C@@H]12C09440_out_converted.sdf0.4068775370714971248.32199999999995[-4.931, -4.627, -4.551, -4.537, -4.458, -4.456, -4.44, -4.42, -4.397, -4.388, -4.34, -4.319, -4.271, -4.238, -4.201, -4.18, -4.166, -4.141, -4.079, -3.974]
950COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2[O-])cc(OC)c1OSYRINGETIN_out_converted.sdf0.6527685270115706345.2830000000001[-7.809, -7.719, -7.671, -7.542, -7.534, -7.519, -7.422, -7.396, -7.34, -7.258, -7.17, -7.165, -7.146, -7.093, -7.086, -7.066, -7.066, -7.004, -6.966, -6.682]
951C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=OSECOLOGANIN-CPD_out_converted.sdf0.223760271505798388.3690000000002[-7.016, -6.674, -6.588, -6.475, -6.368, -6.355, -6.339, -6.292, -6.263, -6.071, -6.06, -6.052, -6.037, -5.97, -5.94, -5.924, -5.899, -5.878, -5.853, -5.743]
952CN(C=O)c1c(N)nc(N)[nH]c1=OCPD-16491_out_converted.sdf0.48336811339378194183.171[-5.395, -5.271, -5.197, -5.157, -5.122, -5.111, -5.086, -5.019, -4.98, -4.945, -4.927, -4.857, -4.826, -4.804, -4.8, -4.785, -4.76, -4.751, -4.706, -4.684]
953CC(=O)C=OMETHYL-GLYOXAL_out_converted.sdf0.316605762838901772.063[-3.434, -3.432, -3.42, -3.415, -3.398, -3.378, -3.235, -3.214, -3.21, -3.198, -3.184, -3.158, -3.158, -3.085, -3.081, -3.073, -3.061, -3.02, -3.005, -2.998]
954CCCCCCCCCCCCOS(=O)(=O)[O-]CPD-8876_out_converted.sdf0.30804424838465283265.395[-5.518, -5.454, -5.236, -5.182, -5.165, -5.109, -5.077, -5.048, -4.998, -4.978, -4.977, -4.959, -4.92, -4.917, -4.802, -4.75, -4.722, -4.684, -4.681, -4.661]
955CC(C)=CCC[C@@](O)(CC(=O)[O-])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA_out_converted.sdf0.029844007353089362974.7460000000003[-7.888, -7.865, -7.837, -7.71, -7.703, -7.674, -7.664, -7.622, -7.597, -7.555, -7.535, -7.534, -7.512, -7.498, -7.498, -7.444, -7.412, -7.401, -7.384, -7.338]
956Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc12CPD-13688_out_converted.sdf0.2652771356715961423.3500000000001[-8.314, -8.206, -7.941, -7.915, -7.677, -7.635, -7.583, -7.529, -7.498, -7.477, -7.455, -7.423, -7.37, -7.37, -7.345, -7.343, -7.338, -7.286, -7.27, -7.221]
957O=C([O-])CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-])c(CC(=O)[O-])c2CCC(=O)[O-])c1CC(=O)[O-]HYDROXYMETHYLBILANE_out_converted.sdf0.03718771435103459846.755[-8.234, -7.9, -7.875, -7.86, -7.823, -7.789, -7.787, -7.697, -7.635, -7.5, -7.377, -7.362, -7.349, -7.297, -7.285, -7.26, -7.242, -7.235, -7.232, -7.131]
958N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OCPD-11401_out_converted.sdf0.19289979323997736951.9880000000003[-8.071, -8.063, -8.042, -8.033, -8.031, -8.003, -7.967, -7.949, -7.93, -7.88, -7.873, -7.867, -7.781, -7.744, -7.737, -7.566, -7.56, -7.521, -7.51, -7.506]
959CNC(=O)CC[C@H]([NH3+])C(=O)[O-]N5-METHYLGLUTAMINE_out_converted.sdf0.45480109145416703160.173[-4.691, -4.683, -4.642, -4.639, -4.622, -4.604, -4.597, -4.533, -4.439, -4.436, -4.33, -4.245, -4.196, -4.15, -4.121, -4.11, -4.095, -4.061, -4.053, -1.788]
960O=C([O-])CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)[O-]CPD-9923_out_converted.sdf0.5568400929546204238.195[-6.502, -6.248, -6.235, -6.198, -6.196, -6.127, -6.104, -6.065, -6.032, -6.005, -5.991, -5.978, -5.978, -5.974, -5.936, -5.908, -5.886, -5.878, -5.876, -5.842]
961CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCPD-22036_out_converted.sdf0.06381865715733379596.038[-5.48, -5.375, -5.372, -5.352, -5.219, -5.194, -5.168, -5.146, -5.105, -5.095, -5.081, -5.077, -5.064, -5.058, -5.056, -5.054, -5.05, -5.044, -5.033, -5.002]
962O=C([O-])/C=C1\C=C(Cl)C(=O)O1CIS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-EN-_out_converted.sdf0.3885426982748564173.53099999999998[-5.571, -5.475, -5.353, -5.306, -5.238, -5.205, -5.179, -4.972, -4.889, -4.883, -4.863, -4.764, -4.736, -4.684, -4.579, -4.553, -4.541, -4.539, -4.535, -4.473]
963Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)C(=O)[C@H]1OC07025_out_converted.sdf0.46525975036891837345.208[-7.466, -7.444, -7.441, -7.361, -7.313, -7.282, -7.213, -7.137, -7.04, -7.003, -6.998, -6.993, -6.916, -6.9, -6.893, -6.747, -6.735, -6.727, -6.681, -6.569]
964CCCCC/C=C\C/C=C/CCCCCCCC(=O)N[C@H]1CCCNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=OCPD-17739_out_converted.sdf0.064010755631204151012.2560000000001[-6.598, -6.38, -6.215, -6.212, -6.092, -6.059, -6.043, -6.002, -5.957, -5.955, -5.922, -5.92, -5.874, -5.867, -5.859, -5.838, -5.814, -5.804, -5.798, -5.771]
965CCCCC/C=C\C[C@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)OC14770_out_converted.sdf0.26370014602998193320.47300000000007[-5.435, -5.411, -5.377, -5.363, -5.304, -5.287, -5.219, -5.184, -5.165, -5.153, -5.143, -5.1, -5.078, -5.071, -5.065, -4.986, -4.981, -4.919, -4.91, -4.902]
966COc1cc2cc3oc(C)cc(=O)c3c(O)c2c(O)c1-c1c(OC)c(O)c2cc3oc(C)cc(=O)c3c(O)c2c1OCPD-18247_out_converted.sdf0.14509490486306903558.4950000000003[-9.114, -8.625, -8.443, -8.306, -7.847, -7.798, -7.634, -7.56, -7.521, -7.514, -7.507, -7.49, -7.475, -7.467, -7.417, -7.389, -7.381, -7.302, -7.265, -7.256]
967CN1CC(=O)NC1=ON-METHYLHYDANTOIN_out_converted.sdf0.41762934302362237114.10399999999998[-5.041, -4.855, -4.643, -4.612, -4.594, -4.382, -4.373, -4.341, -4.228, -4.06, -4.042, -4.028, -4.0, -3.999, -3.979, -3.977, -3.945, -3.844, -3.825, -3.793]
968C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@]1(O)C3CPD-14501_out_converted.sdf0.756561896193675317.44900000000007[-7.417, -7.199, -7.154, -7.105, -6.773, -6.456, -6.148, -6.132, -6.112, -6.101, -6.039, -6.014, -5.988, -5.978, -5.964, -5.959, -5.928, -5.906, -5.868, -5.85]
969O=Cc1ccccc1BENZALDEHYDE_out_converted.sdf0.4956362681365689106.12399999999997[-6.16, -6.142, -5.979, -5.831, -5.268, -5.251, -5.004, -4.8, -4.632, -4.594, -4.565, -4.505, -4.478, -4.4, -4.389, -4.384, -4.382, -4.263, -4.254, -4.132]
970C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OTESTOSTERONE_out_converted.sdf0.7342296115534325288.431[-8.306, -7.118, -6.965, -6.856, -6.823, -6.696, -6.573, -6.506, -6.309, -6.237, -6.208, -6.187, -6.173, -6.139, -6.131, -6.12, -5.923, -5.913, -5.879, -5.862]
971COc1cc(C(=O)[O-])cc(C/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1OCPD-21769_out_converted.sdf0.16666904953607517575.8540000000004[-5.901, -5.771, -5.769, -5.677, -5.67, -5.624, -5.595, -5.574, -5.548, -5.544, -5.529, -5.518, -5.517, -5.489, -5.458, -5.457, -5.456, -5.453, -5.435, -5.396]
972C[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-]CPD-404_out_converted.sdf0.440931278481017160.149[-4.926, -4.887, -4.88, -4.871, -4.784, -4.764, -4.72, -4.712, -4.697, -4.692, -4.653, -4.65, -4.592, -4.549, -4.546, -4.52, -4.503, -4.452, -4.422, -4.397]
973CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=OCPD-15264_out_converted.sdf0.7256620662441758367.4490000000002[-8.524, -7.855, -7.781, -7.603, -7.481, -7.44, -7.436, -7.405, -7.395, -7.27, -7.259, -7.237, -7.211, -7.201, -7.135, -7.086, -7.052, -7.023, -6.993, -6.987]
974O=C1C[C@@H](O)Cc2cc(O)cc(O)c21CPD-56_out_converted.sdf0.5644107385416341194.186[-6.553, -6.419, -6.115, -5.88, -5.753, -5.744, -5.692, -5.682, -5.649, -5.645, -5.637, -5.541, -5.529, -5.52, -5.517, -5.496, -5.49, -5.476, -5.438, -5.301]
975NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]L-CITRULLINE_out_converted.sdf0.3809598348755469175.188[-5.533, -5.154, -5.015, -4.876, -4.838, -4.75, -4.71, -4.688, -4.652, -4.636, -4.627, -4.595, -4.554, -4.527, -4.499, -4.48, -4.47, -4.426, -4.4, -4.372]
976Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1DGTP_out_converted.sdf0.2905767791457091503.15000000000015[-8.509, -8.17, -8.17, -8.086, -8.013, -7.987, -7.708, -7.701, -7.654, -7.633, -7.619, -7.585, -7.56, -7.501, -7.492, -7.463, -7.461, -7.438, -7.418, -7.333]
977C[C@@H]1CC(=O)CC(C)(C)C1=OCPD-21422_out_converted.sdf0.5305365855266279154.20899999999997[-5.338, -5.255, -4.804, -4.749, -4.74, -4.728, -4.689, -4.685, -4.649, -4.626, -4.584, -4.555, -4.555, -4.546, -4.506, -4.498, -4.486, -4.431, -4.363, -4.359]
978COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(OC)c1OCPD-12572_out_converted.sdf0.7550128927947009329.28400000000005[-7.784, -7.772, -7.739, -7.6, -7.53, -7.155, -7.011, -6.959, -6.887, -6.884, -6.874, -6.821, -6.81, -6.802, -6.801, -6.792, -6.785, -6.65, -6.641, -6.587]
979CCC(=N)C(=O)OC20905_out_converted.sdf0.49735166433278916101.10499999999998[-4.669, -4.645, -4.518, -4.486, -4.461, -4.458, -4.336, -4.311, -4.284, -4.279, -4.199, -4.195, -4.13, -4.101, -4.1, -4.096, -4.076, -4.003, -3.914, -3.834]
980C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)CCPD-12868_out_converted.sdf0.4060896663001779424.71300000000036[-8.045, -7.754, -7.404, -7.379, -7.372, -7.348, -7.146, -6.975, -6.968, -6.951, -6.884, -6.782, -6.735, -6.722, -6.691, -6.685, -6.678, -6.663, -6.629, -6.627]
981COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)[O-]CPD-12015_out_converted.sdf0.5947732483535094327.3380000000001[-7.331, -7.231, -7.194, -7.177, -7.149, -7.022, -6.893, -6.773, -6.745, -6.693, -6.661, -6.658, -6.597, -6.554, -6.52, -6.482, -6.417, -6.396, -6.372, -6.3]
982CCCCCCCCCCCCCCCCCCOCPD-7873_out_converted.sdf0.3290608710763124270.50099999999986[-4.514, -4.424, -4.421, -4.353, -4.347, -4.322, -4.313, -4.273, -4.206, -4.193, -4.173, -4.171, -4.127, -4.124, -4.11, -4.109, -4.072, -4.057, -4.026, -3.979]
983N[P@@](=O)(O)N(CCCl)CCClC07647_out_converted.sdf0.532426749033275221.02399999999997[-4.417, -4.308, -4.303, -4.258, -4.245, -4.128, -4.1, -4.099, -4.095, -4.075, -4.051, -4.008, -3.947, -3.931, -3.915, -3.914, -3.904, -3.899, -3.889, -3.842]
984CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12CCPD-15448_out_converted.sdf0.2077572210688463638.8830000000003[-8.102, -7.782, -7.2, -7.193, -7.049, -7.04, -7.014, -6.996, -6.866, -6.801, -6.777, -6.761, -6.752, -6.719, -6.716, -6.687, -6.685, -6.68, -6.583, -6.558]
985CCCCC/C=C/C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-18_out_converted.sdf0.038730774325332041025.9460000000001[-7.248, -7.23, -7.226, -7.178, -7.134, -7.132, -7.095, -7.067, -7.043, -7.015, -6.938, -6.916, -6.896, -6.885, -6.871, -6.861, -6.86, -6.86, -6.819, -6.811]
986N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1R-VICIANIN_out_converted.sdf0.28291431370538633427.40600000000006[-8.817, -8.813, -8.519, -8.453, -8.345, -8.199, -8.197, -8.188, -8.111, -8.091, -8.08, -7.97, -7.838, -7.779, -7.729, -7.623, -7.574, -7.52, -7.429, -7.402]
987C=C[C@]1(C)CC[C@@H]2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)C1CPD-16670_out_converted.sdf0.6645391740351336288.475[-6.431, -6.319, -6.204, -6.031, -5.806, -5.764, -5.751, -5.749, -5.747, -5.718, -5.675, -5.633, -5.587, -5.551, -5.545, -5.51, -5.478, -5.473, -5.416, -5.398]
988CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])cc(O)c1OCPD-9895_out_converted.sdf0.0597533343612101834.303[-6.705, -6.645, -6.613, -6.55, -6.514, -6.502, -6.496, -6.477, -6.461, -6.443, -6.436, -6.432, -6.428, -6.418, -6.413, -6.396, -6.388, -6.344, -6.335, -6.323]
989CC(=O)OC[C@@]12[C@H](C=C(C)C(=O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2CPD-18425_out_converted.sdf0.4681558327383114396.3920000000002[-7.119, -6.864, -6.521, -6.514, -6.46, -6.3, -6.242, -6.143, -6.098, -6.058, -6.001, -5.952, -5.919, -5.893, -5.874, -5.865, -5.832, -5.801, -5.642, -5.617]
990NC[C@@H](O)[C@H]1O[C@](O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@@H](O)[C@H]1OC21334_out_converted.sdf0.13215722129777457542.3910000000003[-8.471, -8.41, -8.372, -8.237, -8.223, -8.222, -8.208, -8.155, -8.149, -8.146, -8.069, -7.917, -7.911, -7.836, -7.791, -7.625, -7.618, -7.508, -7.403, -7.336]
991C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)[N@H+]2C1CPD-9215_out_converted.sdf0.20487159343427186706.9379999999998[-9.891, -9.688, -9.679, -9.664, -9.513, -9.504, -9.476, -9.418, -9.389, -9.387, -9.354, -9.32, -9.306, -9.284, -9.28, -9.242, -9.203, -9.132, -9.006, -9.004]
992CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-10548_out_converted.sdf0.5588861175437058402.6630000000003[-7.217, -6.791, -6.762, -6.669, -6.64, -6.635, -6.586, -6.54, -6.515, -6.509, -6.494, -6.479, -6.444, -6.426, -6.42, -6.377, -6.343, -6.327, -6.324]
993C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1CCPD-4751_out_converted.sdf0.5491168708080287272.47599999999994[-6.837, -6.619, -6.384, -6.176, -6.145, -6.143, -6.086, -6.033, -5.955, -5.892, -5.832, -5.724, -5.664, -5.645, -5.641, -5.621, -5.596, -5.572, -5.569, -5.49]
994c1ccc2c(c1)cc1c3c2ccc2cccc(c23)[C@H]2O[C@H]12CPD-20309_out_converted.sdf0.3123610476679649268.315[-7.926, -7.646, -7.593, -7.475, -7.466, -7.396, -7.377, -7.374, -7.373, -7.337, -7.266, -7.243, -7.189, -7.176, -7.174, -7.16, -7.036, -7.006, -6.937, -6.809]
995CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CC05480_out_converted.sdf0.7672110598231308318.5010000000001[-7.275, -6.776, -6.449, -6.437, -6.41, -6.355, -6.352, -6.347, -6.338, -6.301, -6.285, -6.233, -6.148, -6.138, -6.036, -6.028, -6.009, -5.986, -5.964, -5.959]
996O=C([O-])NC(=O)N[N+](=O)[O-]CPD-21691_out_converted.sdf0.3227469245226344148.054[-5.318, -5.237, -5.057, -4.969, -4.825, -4.76, -4.73, -4.712, -4.71, -4.607, -4.593, -4.582, -4.523, -4.496, -4.474, -4.466, -4.46, -4.449, -4.403, -3.372]
997CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC19418_out_converted.sdf0.32864463216886597298.4669999999999[-5.235, -5.187, -5.111, -5.105, -5.102, -5.097, -5.087, -5.072, -5.034, -5.024, -4.989, -4.966, -4.939, -4.925, -4.909, -4.882, -4.83, -4.83, -4.795, -4.75]
998CCC(N)=OPROPIONAMIDE_out_converted.sdf0.4617454409001604573.09499999999998[-4.07, -3.936, -3.894, -3.844, -3.783, -3.761, -3.696, -3.672, -3.672, -3.631, -3.568, -3.555, -3.512, -3.491, -3.441, -3.396, -3.365, -3.343, -3.229, -3.217]
999CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-266_out_converted.sdf0.5252921025125895402.66300000000024[-7.691, -7.667, -7.349, -7.327, -7.17, -7.131, -7.124, -7.116, -7.099, -7.024, -6.941, -6.904, -6.876, -6.853, -6.842, -6.812, -6.778, -6.762, -6.739, -6.64]
1000CN(CC(=O)[O-])C(N)=OCARBAMOYL-SARCOSINE_out_converted.sdf0.45877606607386046131.111[-4.887, -4.777, -4.647, -4.56, -4.531, -4.459, -4.367, -4.333, -4.207, -3.971, -3.954, -3.948, -3.942, -3.914, -3.91, -3.903, -3.837, -3.829, -3.817, -3.657]
1001COc1cccc2c(=O)cc(C(=O)O)[nH]c12C05830_out_converted.sdf0.7957669912561368219.196[-6.377, -6.262, -6.196, -6.183, -6.072, -6.069, -6.055, -6.044, -5.924, -5.833, -5.76, -5.749, -5.692, -5.668, -5.665, -5.607, -5.57, -5.535, -5.485, -5.479]
1002O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1CPD-14553_out_converted.sdf0.13723724796680686564.2860000000002[-9.182, -9.052, -8.912, -8.88, -8.828, -8.759, -8.678, -8.4, -8.398, -8.362, -8.331, -8.329, -8.32, -8.249, -8.183, -7.988, -7.976, -7.97, -7.948, -7.871]
1003CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-12496_out_converted.sdf0.5807179419074916430.6730000000003[-7.829, -7.767, -7.688, -7.645, -7.532, -7.514, -7.51, -7.485, -7.452, -7.415, -7.4, -7.382, -7.252, -7.193, -7.135, -7.123, -7.055, -7.029, -6.995, -6.954]
1004COC1=C(O)[C@H](O)[C@](O)(CO)CC1=OCPD-18772_out_converted.sdf0.43396051368493005204.17799999999994[-5.292, -5.261, -5.182, -5.17, -5.169, -5.119, -5.091, -5.059, -5.053, -5.018, -4.984, -4.93, -4.916, -4.869, -4.842, -4.829, -4.799, -4.792, -4.789, -4.77]
1005O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12CPD-14849_out_converted.sdf0.1187912587350558626.5200000000002[-8.735, -8.582, -8.427, -8.394, -8.371, -8.333, -8.293, -8.237, -8.111, -8.096, -8.089, -8.061, -8.0, -7.998, -7.973, -7.827, -7.819, -7.794, -7.78, -7.643]
1006CSCCPD-7670_out_converted.sdf0.4028168107855290662.137[-1.933, -1.915, -1.908, -1.907, -1.901, -1.892, -1.872, -1.861, -1.825, -1.817, -1.788, -1.774, -1.77, -1.668, -1.665, -1.663, -1.657, -1.654, -1.617, -1.538]
1007CCCCC/C=C\C/C=C\C[C@H]1O[C@@H]1C/C=C\CCCC(=O)[O-]CPD-20539_out_converted.sdf0.27513144270920986319.4650000000001[-5.179, -5.1, -5.069, -5.058, -5.006, -4.964, -4.945, -4.909, -4.87, -4.86, -4.856, -4.855, -4.842, -4.788, -4.786, -4.783, -4.771, -4.743, -4.722, -4.705]
1008[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1OCPD-13469_out_converted.sdf0.36386953964877267258.143[-6.276, -6.24, -6.187, -6.013, -5.989, -5.988, -5.981, -5.938, -5.879, -5.877, -5.876, -5.845, -5.793, -5.773, -5.728, -5.666, -5.644, -5.61, -5.563, -5.467]
1009CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-4161_out_converted.sdf0.4887077933692893398.67500000000024[-7.457, -7.381, -7.169, -7.157, -7.053, -6.983, -6.95, -6.895, -6.857, -6.811, -6.708, -6.683, -6.658, -6.656, -6.652, -6.641, -6.624, -6.549, -6.505, -6.456]
1010Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1GMP_out_converted.sdf0.3870467052394289361.207[-7.905, -7.686, -7.675, -7.568, -7.546, -7.538, -7.531, -7.408, -7.403, -7.3, -7.263, -7.241, -7.235, -7.126, -7.075, -7.016, -7.015, -6.954, -6.904, -6.889]
1011O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OCPD-20010_out_converted.sdf0.2825928716954787436.4130000000001[-8.868, -8.6, -8.582, -8.494, -7.982, -7.96, -7.859, -7.78, -7.735, -7.719, -7.569, -7.47, -7.466, -7.44, -7.383, -7.339, -7.332, -7.294, -7.29, -7.257]
1012CCNc1nc(O)nc(NC(C)C)n1HYDROXYATRAZINE_out_converted.sdf0.6627739827565253197.242[-5.634, -5.605, -5.33, -5.305, -5.201, -5.201, -5.194, -5.139, -5.051, -5.03, -5.029, -5.013, -4.992, -4.978, -4.976, -4.972, -4.924, -4.904, -4.899, -4.872]
1013O=C1C(Cl)=CC(=Nc2ccc(O)cc2)C=C1ClDCPIP_out_converted.sdf0.7942619860328122268.09900000000005[-6.964, -6.84, -6.633, -6.626, -6.451, -6.442, -6.433, -6.409, -6.386, -6.28, -6.268, -6.255, -6.237, -6.211, -6.048, -6.035, -6.032, -5.895, -5.819, -5.79]
1014CCC(C)(C)OCPD-19059_out_converted.sdf0.509763465928482588.14999999999998[-4.226, -4.213, -3.797, -3.768, -3.74, -3.738, -3.728, -3.626, -3.608, -3.581, -3.567, -3.467, -3.36, -3.354, -3.284, -3.26, -3.253, -3.233, -3.173, -3.133]
1015COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@]1(O)C=CO[C@@H]1O2C16756_out_converted.sdf0.790157342674078328.276[-8.085, -8.027, -7.877, -7.829, -7.741, -7.449, -7.393, -7.374, -7.37, -7.342, -7.318, -7.301, -7.24, -7.155, -7.118, -7.067, -7.0, -6.986, -6.91, -6.873]
1016OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OCPD-16569_out_converted.sdf0.24325846760776557342.297[-6.861, -6.823, -6.589, -6.589, -6.566, -6.56, -6.56, -6.557, -6.512, -6.509, -6.492, -6.456, -6.415, -6.395, -6.377, -6.372, -6.365, -6.343, -6.263, -6.2]
1017[NH3+][C@H]1CO[C@H](O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1OUDP-4-AMINO-4-DEOXY-L-ARABINOSE_out_converted.sdf0.1691185782359963534.2840000000002[-8.963, -8.738, -8.636, -8.528, -8.523, -8.518, -8.478, -8.476, -8.432, -8.426, -8.368, -8.343, -8.318, -8.285, -8.264, -8.228, -8.193, -8.056, -8.044, -7.854]
1018C[C@@]1(CC(=O)[O-])/C2=C/c3[nH]c(c(CCC(=O)[O-])c3CC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])CC(=N2)[C@H]1CCC(=O)[O-]CPD-9038_out_converted.sdf0.09508519182650672842.7669999999998[-6.879, -6.668, -6.611, -6.59, -6.58, -6.569, -6.551, -6.536, -6.392, -6.384, -6.284, -6.067, -6.055, -6.029, -6.028, -6.026, -5.928, -5.914, -5.828, -5.82]
1019C/C(Cc1ccccc1)=N\OCPD-20959_out_converted.sdf0.38948597499495036149.19299999999996[-6.883, -6.502, -5.37, -5.366, -5.313, -5.301, -5.186, -5.159, -5.082, -5.078, -5.058, -4.887, -4.874, -4.864, -4.859, -4.687, -4.659, -4.63, -4.594, -4.574]
1020C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CGLYCOCHENODEOXYCHOLIC_ACID_out_converted.sdf0.5773771448748013448.62400000000036[-8.557, -8.296, -8.277, -8.135, -8.133, -8.1, -8.014, -7.985, -7.943, -7.941, -7.91, -7.902, -7.862, -7.794, -7.701, -7.632, -7.521, -7.518, -7.445, -7.435]
1021Cn1c(CCC[NH+]=C(N)N)cn2cccc2c1=OCPD-17338_out_converted.sdf0.32942310926823715248.31[-6.522, -6.501, -6.405, -6.27, -6.262, -6.244, -6.155, -6.075, -6.013, -6.0, -5.951, -5.95, -5.904, -5.857, -5.84, -5.742, -5.724, -5.704, -5.665]
1022O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1URATE_out_converted.sdf0.37290778449938766168.112[-6.633, -6.395, -6.078, -5.924, -5.847, -5.825, -5.733, -5.72, -5.63, -5.622, -5.608, -5.54, -5.527, -5.515, -5.492, -5.459, -5.403, -5.376, -5.282, -5.257]
1023C=C(O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])[O-])[C@H]1O)C(=O)[O-]3-ENOLPYRUVYL-SHIKIMATE-5P_out_converted.sdf0.28319792653620374320.1460000000001[-6.911, -6.902, -6.863, -6.839, -6.826, -6.726, -6.669, -6.566, -6.532, -6.531, -6.526, -6.525, -6.507, -6.478, -6.41, -6.36, -6.346, -6.307, -6.292, -6.291]
1024CC(=O)c1ccc(O)cc1CPD-10598_out_converted.sdf0.5951083320007401136.14999999999998[-6.803, -6.667, -6.662, -6.413, -5.463, -5.39, -5.164, -5.12, -5.111, -5.036, -5.035, -4.927, -4.889, -4.826, -4.748, -4.618, -4.603, -4.569, -4.547, -4.52]
1025COc1cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1CPD-14933_out_converted.sdf0.44873400359488685332.26400000000007[-7.922, -7.597, -7.462, -7.262, -7.091, -7.05, -6.993, -6.976, -6.932, -6.881, -6.81, -6.809, -6.75, -6.704, -6.661, -6.638, -6.632, -6.522, -6.52, -6.518]
1026CC[C@]12C=CCN3CC[C@]4(C(=Nc5ccccc54)[C@@](O)(C(=O)OC)C1)[C@@H]32C21683_out_converted.sdf0.655609204757087352.43400000000014[-7.788, -7.759, -7.593, -7.326, -7.21, -6.806, -6.772, -6.768, -6.749, -6.612, -6.401, -6.325, -6.251, -6.175, -6.171, -6.162, -6.064, -6.017, -5.969, -5.944]
1027[O-]c1cc2c([O-])cc(O)cc2[o+]c1-c1cc(O)c(O)c(O)c1CPD-7090_out_converted.sdf0.39277388299948474301.23[-7.738, -7.682, -7.544, -7.529, -7.338, -7.309, -7.3, -7.291, -7.276, -7.274, -7.244, -7.096, -7.081, -6.95, -6.93, -6.903, -6.725, -6.711, -6.703, -6.645]
1028CCCCC/C=C\C/C=C/C/C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC03595_out_converted.sdf0.025184102069916411056.0160000000003[-7.233, -7.052, -7.025, -6.995, -6.987, -6.981, -6.898, -6.861, -6.844, -6.839, -6.828, -6.799, -6.753, -6.747, -6.743, -6.72, -6.711, -6.672, -6.626, -6.586]
1029O=c1[nH]c2cc(Cl)ccc2o1CPD-19390_out_converted.sdf0.6535135154314028169.56699999999998[-6.398, -5.991, -5.788, -5.512, -5.35, -5.343, -5.263, -5.185, -5.179, -5.093, -5.078, -5.07, -5.0, -4.956, -4.942, -4.933, -4.894, -4.841, -4.806, -4.774]
1030CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-11529_out_converted.sdf0.045291804172764724955.7670000000002[-9.093, -8.633, -8.525, -8.523, -8.522, -8.467, -8.342, -8.332, -8.295, -8.273, -8.272, -8.248, -8.235, -8.213, -8.201, -8.192, -8.184, -8.183, -8.179, -8.141]
1031CC(=O)N[C@H]1[C@@H](O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)C(=O)[C@@H]1OCPD-13847_out_converted.sdf0.16964156432842062587.3240000000002[-8.976, -8.971, -8.681, -8.573, -8.557, -8.522, -8.507, -8.462, -8.419, -8.412, -8.371, -8.37, -8.291, -8.271, -8.223, -8.18, -8.167, -8.113, -8.099, -8.078]
1032CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)[C@H](C)CC)[C@H]1OC(C)=OCPD-19123_out_converted.sdf0.06750307845053694734.8770000000002[-6.113, -6.019, -5.988, -5.936, -5.917, -5.902, -5.84, -5.831, -5.793, -5.758, -5.741, -5.726, -5.687, -5.681, -5.662, -5.604, -5.589, -5.576, -5.53, -5.488]
1033[NH3+]CCc1ccccc1PHENYLETHYLAMINE_out_converted.sdf0.5903265500226298122.19099999999996[-6.43, -6.379, -6.134, -5.911, -5.595, -5.485, -5.433, -4.869, -4.827, -4.713, -4.676, -4.616, -4.499, -4.479, -4.466, -4.431, -4.304, -4.212, -4.126, -4.125]
1034O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OCPD0-1202_out_converted.sdf0.2683727505504475312.27099999999996[-6.97, -6.939, -6.928, -6.862, -6.854, -6.829, -6.827, -6.814, -6.791, -6.702, -6.695, -6.623, -6.59, -6.581, -6.554, -6.525, -6.521, -6.51, -6.458, -6.345]
1035O=CCCC(=O)c1cccnc1CPD-14100_out_converted.sdf0.49528428009487185163.176[-5.538, -5.42, -5.292, -5.271, -5.251, -5.121, -5.095, -5.026, -5.02, -5.006, -4.995, -4.884, -4.847, -4.83, -4.774, -4.607, -4.587, -4.565, -4.558, -4.491]
1036C=CC(=O)[O-]ACRYLATE_out_converted.sdf0.368857125188215371.05499999999999[-3.717, -3.706, -3.655, -3.613, -3.585, -3.568, -3.544, -3.488, -3.48, -3.47, -3.452, -3.435, -3.43, -3.413, -3.361, -3.327, -3.281, -3.172, -3.155, -3.144]
1037CC/C=C\C/C=C\C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C/C/C=C/C/C=C/CCCPD-2190_out_converted.sdf0.03162670056230556747.0229999999996[-6.217, -6.063, -6.062, -6.05, -6.02, -6.018, -6.002, -5.995, -5.98, -5.98, -5.976, -5.96, -5.953, -5.945, -5.932, -5.913, -5.882, -5.862, -5.851, -5.817]
1038CN1Cc2c(ccc3c2OCO3)CC(=O)c2cc3c(cc2C[C@@H]1O)OCO36-HYDROXYPROTOPINE_out_converted.sdf0.7596293345367857369.3730000000001[-7.113, -6.562, -6.467, -6.451, -6.429, -6.075, -6.046, -5.988, -5.916, -5.875, -5.847, -5.828, -5.777, -5.766, -5.748, -5.732, -5.649, -5.597, -5.572, -5.496]
1039C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-15498_out_converted.sdf0.5832079273603665432.6450000000003[-7.177, -7.081, -7.019, -6.919, -6.903, -6.863, -6.847, -6.783, -6.775, -6.771, -6.753, -6.67, -6.664, -6.639, -6.636, -6.494, -6.481, -6.479, -6.458, -6.423]
1040[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-]5-HYDROXY-L-LYSINE_out_converted.sdf0.38069440299643187163.197[-5.328, -4.959, -4.95, -4.933, -4.781, -4.757, -4.74, -4.72, -4.655, -4.634, -4.59, -4.581, -4.549, -4.547, -4.53, -4.523, -4.478, -4.36, -4.355, -4.333]
1041COc1c2occc2c(O)c2ccc(=O)oc12CPD-15055_out_converted.sdf0.6512035508453501232.19099999999997[-6.996, -6.865, -6.46, -6.379, -6.346, -6.329, -6.212, -6.198, -6.178, -6.133, -6.132, -6.126, -6.108, -6.003, -5.998, -5.994, -5.967, -5.96, -5.943, -5.842]
1042O=C[C@H](O)CS(=O)(=O)OC20798_out_converted.sdf0.3783819494306815154.143[-4.985, -4.948, -4.939, -4.808, -4.732, -4.683, -4.606, -4.494, -4.467, -4.427, -4.423, -4.414, -4.385, -4.361, -4.339, -4.294, -4.281, -4.242, -4.233, -4.195]
1043[NH3+][C@H](CS)C(=O)[O-]D-CYSTEINE_out_converted.sdf0.38959751925017094121.16099999999997[-3.953, -3.876, -3.715, -3.622, -3.581, -3.565, -3.475, -3.445, -3.444, -3.364, -3.312, -3.31, -3.294, -3.247, -3.243, -3.225, -3.21, -3.191, -3.179, -3.137]
1044CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])[O-]CPD-9646_out_converted.sdf0.04871902552709779845.2869999999999[-5.589, -5.444, -5.382, -5.365, -5.312, -5.307, -5.306, -5.3, -5.279, -5.277, -5.259, -5.25, -5.249, -5.246, -5.221, -5.186, -5.18, -5.169, -5.157, -5.146]
1045C/C=C1\C[N@@H+]2CCc3c([nH]c4ccccc34)[C@@](C=O)(C(=O)OC)[C@H]1CC2CPD-21558_out_converted.sdf0.3689015194953911353.4420000000002[-5.885, -5.835, -5.348, -5.271, -5.249, -5.189, -5.18, -5.134, -5.11, -5.1, -4.983, -4.943, -4.893, -4.874, -4.759, -4.746, -4.653, -4.632, -4.61, -4.588]
1046C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OCPD-352_out_converted.sdf0.757169743555686272.3879999999999[-7.615, -7.546, -7.501, -7.155, -7.053, -7.01, -6.939, -6.716, -6.606, -6.502, -6.437, -6.368, -6.167, -6.135, -6.117, -6.048, -6.041, -5.975, -5.932, -5.92]
1047Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C(N)=O)c(O)c([O-])c3cc12CPD-19274_out_converted.sdf0.2749980517661595380.3320000000001[-8.714, -8.315, -8.173, -8.093, -8.092, -8.0, -7.887, -7.838, -7.669, -7.659, -7.62, -7.618, -7.602, -7.567, -7.559, -7.529, -7.517, -7.402, -7.309, -7.286]
1048Cc1ccccc1C=OC07214_out_converted.sdf0.5163635148900696120.15099999999998[-6.539, -6.089, -5.931, -5.801, -5.665, -5.565, -5.523, -5.454, -5.434, -5.336, -4.913, -4.904, -4.888, -4.88, -4.818, -4.783, -4.748, -4.645, -4.544, -4.484]
1049Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1CPD-3711_out_converted.sdf0.4660271198073763321.182[-6.707, -6.696, -6.665, -6.636, -6.516, -6.487, -6.412, -6.411, -6.378, -6.354, -6.286, -6.151, -6.068, -6.001, -5.959, -5.949, -5.947, -5.933, -5.912, -5.873]
1050O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC19878_out_converted.sdf0.2543745520711631290.161[-6.151, -6.119, -6.099, -6.067, -6.053, -6.049, -5.962, -5.95, -5.918, -5.913, -5.876, -5.868, -5.838, -5.827, -5.781, -5.744, -5.715, -5.68, -5.669, -5.652]
1051C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]CPD0-2190_out_converted.sdf0.4606855624892764217.20099999999996[-5.626, -5.545, -5.538, -5.507, -5.449, -5.359, -5.348, -5.281, -5.269, -5.262, -5.257, -5.243, -5.24, -5.197, -5.092, -5.091, -5.041, -5.006, -4.999, -4.95]
1052C[C@@H]([NH2+][C@@H](CC[S+](C)C)C(=O)[O-])C(=O)[O-]CPD-15781_out_converted.sdf0.45575965574702235.30499999999998[-5.069, -5.06, -5.03, -5.01, -5.0, -4.986, -4.974, -4.96, -4.887, -4.878, -4.843, -4.789, -4.755, -4.722, -4.712, -4.695, -4.68, -4.67, -4.658, -4.654]
1053CC(=O)NCCC[C@H]([NH3+])C(=O)[O-]CPD-13644_out_converted.sdf0.44245395457271264174.2[-5.066, -4.877, -4.818, -4.802, -4.571, -4.559, -4.515, -4.475, -4.399, -4.387, -4.374, -4.343, -4.34, -4.34, -4.332, -4.331, -4.32, -4.257, -4.233, -4.23]
1054COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1OCPD-8910_out_converted.sdf0.5453087386391281362.4220000000001[-7.285, -7.269, -6.87, -6.785, -6.77, -6.768, -6.761, -6.735, -6.639, -6.624, -6.595, -6.499, -6.464, -6.416, -6.412, -6.39, -6.314, -6.239, -6.154, -6.149]
1055O=C(O)[C@H](O)Cc1ccc(O)c(O)c1C22038_out_converted.sdf0.5156665424117731198.174[-6.37, -6.078, -6.065, -5.976, -5.948, -5.939, -5.909, -5.904, -5.798, -5.734, -5.7, -5.676, -5.59, -5.55, -5.539, -5.518, -5.437, -5.376, -5.365, -5.348]
1056Cc1c2ccccc2c(COS(=O)(=O)O)c2ccc3ccccc3c12C19562_out_converted.sdf0.3275201729188407352.41100000000006[-8.697, -8.033, -7.911, -7.857, -7.812, -7.81, -7.769, -7.599, -7.535, -7.5, -7.491, -7.48, -7.472, -7.454, -7.216, -7.107, -7.095, -7.078, -6.959]
1057O=C1C[C@@H](O)[C@H](O)[C@@H](O)C1=OCPD-1133_out_converted.sdf0.34358045802583653160.12499999999997[-5.464, -5.46, -5.437, -5.405, -5.337, -5.313, -5.292, -5.275, -5.237, -5.21, -5.2, -5.059, -5.058, -4.934, -4.931, -4.929, -4.92, -4.911, -4.907, -4.899]
1058C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)COBTUSIFOLIOL_out_converted.sdf0.43793787689028426.7290000000002[-6.964, -6.862, -6.825, -6.769, -6.709, -6.65, -6.558, -6.506, -6.497, -6.335, -6.317, -6.293, -6.263, -6.146, -6.136, -6.133, -6.115, -6.059, -6.059, -6.025]
1059CC1=N[C@@H](C(=O)[O-])S/C1=C\COP(=O)([O-])[O-]CPD-13575_out_converted.sdf0.5373177840040343264.17499999999995[-5.715, -5.69, -5.673, -5.659, -5.627, -5.593, -5.583, -5.562, -5.557, -5.545, -5.454, -5.422, -5.418, -5.356, -5.354, -5.343, -5.304, -5.289, -5.253, -5.202]
1060CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C(=O)[O-])[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-22136_out_converted.sdf0.5778822403760462429.6650000000003[-7.786, -7.492, -7.424, -7.31, -7.206, -7.173, -7.155, -7.126, -7.098, -7.067, -7.063, -7.027, -6.958, -6.933, -6.928, -6.921, -6.906, -6.885, -6.825, -6.758]
1061COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OCPD-9539_out_converted.sdf0.7560099167404621284.267[-8.448, -7.594, -7.448, -7.408, -7.257, -7.203, -7.189, -7.132, -7.06, -6.945, -6.896, -6.727, -6.596, -6.526, -6.492, -6.431, -6.415, -6.403, -6.384, -6.309]
1062CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-12777_out_converted.sdf0.042706652965370934933.7610000000002[-8.041, -7.559, -7.512, -7.493, -7.455, -7.427, -7.424, -7.324, -7.322, -7.321, -7.312, -7.273, -7.267, -7.229, -7.223, -7.211, -7.205, -7.193, -7.188, -7.091]
1063CCCCC/C=C/C/C=C\C/C=C/C/C=C/C/C=C\CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-18493_out_converted.sdf0.0324270402746066961120.0590000000002[-7.077, -7.048, -7.013, -6.975, -6.951, -6.942, -6.894, -6.885, -6.828, -6.821, -6.762, -6.742, -6.734, -6.725, -6.707, -6.703, -6.696, -6.696, -6.641, -6.615]
1064CC1(C)C[C@H]2C=C(CO)[C@]3(O)[C@H](O)C[C@]3(C)[C@H]2C1CPD-20142_out_converted.sdf0.6193940297955379252.35399999999996[-6.603, -6.359, -6.186, -6.179, -6.094, -6.079, -5.992, -5.936, -5.893, -5.818, -5.645, -5.632, -5.596, -5.508, -5.454, -5.407, -5.304, -5.302, -5.283, -5.242]
1065C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12CCPD-19691_out_converted.sdf0.22508376906037547570.7200000000004[-9.022, -8.887, -8.581, -8.552, -8.523, -8.518, -8.452, -8.448, -8.446, -8.318, -8.281, -8.278, -8.256, -8.221, -8.191, -8.135, -8.103, -8.082, -8.008, -7.988]
1066CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-]CPD-21340_out_converted.sdf0.05461513282201639788.0200000000004[-5.437, -5.426, -5.41, -5.285, -5.258, -5.256, -5.248, -5.234, -5.207, -5.187, -5.185, -5.18, -5.177, -5.176, -5.158, -5.125, -5.118, -5.101, -5.092, -5.053]
1067Clc1ccc(Cl)c(Cl)c1124-TCB_out_converted.sdf0.5361021552744023181.449[-5.066, -5.062, -4.893, -4.752, -4.504, -4.492, -4.412, -4.394, -4.375, -4.36, -4.27, -4.202, -4.195, -4.162, -4.113, -4.086, -4.067, -4.036, -3.971, -3.959]
1068Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1DAMP_out_converted.sdf0.5917002246790687329.20900000000006[-7.318, -7.073, -6.944, -6.891, -6.886, -6.857, -6.823, -6.819, -6.777, -6.769, -6.728, -6.716, -6.71, -6.707, -6.688, -6.678, -6.671, -6.648, -6.631, -6.625]
1069CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15364_out_converted.sdf0.032506887720276351043.961[-7.671, -7.661, -7.618, -7.56, -7.557, -7.557, -7.531, -7.524, -7.512, -7.507, -7.49, -7.451, -7.431, -7.357, -7.355, -7.351, -7.283, -7.25, -7.236, -7.235]
1070C[C@@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12C05478_out_converted.sdf0.8045612469330538348.4830000000001[-7.306, -7.133, -7.082, -6.982, -6.973, -6.953, -6.927, -6.855, -6.786, -6.712, -6.692, -6.682, -6.528, -6.513, -6.436, -6.428, -6.416, -6.309, -6.241, -6.224]
1071CCCCC/C=C\C/C=C\C=C/C=C\[C@@H]1O[C@@H]1CCCC(=O)[O-]CPD-8892_out_converted.sdf0.22417372311749129317.4490000000001[-5.552, -5.166, -5.144, -5.136, -5.075, -5.065, -4.993, -4.977, -4.97, -4.917, -4.917, -4.862, -4.805, -4.777, -4.762, -4.712, -4.705, -4.691, -4.69, -4.644]
1072O=C([O-])C(=O)Cc1c[nH]cn1IMIDAZOLE-PYRUVATE_out_converted.sdf0.5226559932139905153.117[-5.159, -5.11, -4.997, -4.949, -4.942, -4.923, -4.883, -4.857, -4.801, -4.792, -4.693, -4.677, -4.671, -4.632, -4.621, -4.621, -4.607, -4.597, -4.5, -1.724]
1073C[C@@](O)(CC(=O)C(=O)[O-])C(=O)[O-]CPD-11855_out_converted.sdf0.4363928023927532174.10799999999998[-5.108, -4.945, -4.852, -4.814, -4.761, -4.745, -4.727, -4.726, -4.67, -4.652, -4.623, -4.589, -4.589, -4.583, -4.554, -4.538, -4.532, -4.513, -4.5, -4.493]
1074Cc1cccc(C(=O)[O-])c1CPD-8775_out_converted.sdf0.557361788346881135.142[-6.471, -5.507, -5.359, -5.236, -5.164, -5.122, -5.069, -5.031, -5.018, -4.927, -4.831, -4.662, -4.569, -4.55, -4.51, -4.502, -4.465, -4.412, -4.334, -4.319]
1075[NH3+][C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]CPD-12739_out_converted.sdf0.4120631122178123148.09399999999997[-4.839, -4.76, -4.73, -4.71, -4.701, -4.695, -4.448, -4.423, -4.418, -4.401, -4.301, -4.28, -4.244, -4.232, -4.229, -4.225, -4.192, -4.18, -4.156, -4.097]
1076CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]CPD-9577_out_converted.sdf0.8362763216236939273.31200000000007[-7.523, -7.457, -7.384, -7.192, -6.995, -6.937, -6.935, -6.927, -6.833, -6.798, -6.748, -6.67, -6.634, -6.555, -6.546, -6.534, -6.531, -6.519, -6.346, -6.205]
1077CC/C=C\CCOCIS-3-HEXENOL_out_converted.sdf0.5304015629545965100.161[-4.892, -4.461, -4.435, -4.246, -4.229, -4.096, -4.036, -3.935, -3.925, -3.912, -3.859, -3.779, -3.775, -3.739, -3.734, -3.69, -3.678, -3.615, -3.486, -3.343]
1078CC(C)=CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-4603_out_converted.sdf0.42876505559454153365.3900000000001[-7.89, -7.488, -7.452, -7.367, -7.327, -7.23, -7.199, -7.122, -7.067, -7.024, -6.994, -6.926, -6.909, -6.861, -6.842, -6.834, -6.774, -6.734, -6.663, -6.656]
1079CC(/C=C\C=C(C)\C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)CCAPSORUBIN_out_converted.sdf0.17308923633132875600.8840000000001[-6.782, -6.735, -6.572, -6.523, -6.51, -6.486, -6.452, -6.348, -6.33, -6.325, -6.294, -6.292, -6.284, -6.24, -6.23, -6.225, -6.198, -6.195, -6.186, -6.179]
1080CC(=O)CC[C@H]1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)O[C@@H]1OC20503_out_converted.sdf0.5350242119803489384.3400000000001[-8.528, -8.087, -8.013, -7.623, -7.611, -7.535, -7.498, -7.493, -7.482, -7.432, -7.342, -7.326, -7.233, -7.154, -7.142, -7.132, -7.078, -7.014, -6.944, -6.869]
1081OC1CCCCC1CYCLOHEXANOL_out_converted.sdf0.4863248839438126100.161[-5.31, -5.291, -5.289, -5.252, -5.161, -5.149, -5.107, -4.943, -4.85, -4.832, -4.708, -4.685, -4.616, -4.524, -4.513, -4.423, -4.356, -4.35, -4.211, -4.076]
1082O=S(=O)([O-])C[C@@H](O)COCPD-12693_out_converted.sdf0.45415356232751647155.15099999999998[-4.592, -4.573, -4.473, -4.461, -4.372, -4.366, -4.346, -4.195, -4.195, -4.189, -4.153, -4.132, -4.085, -4.08, -4.038, -4.03, -4.005, -4.002, -3.965, -3.938]
1083O=C([O-])C(=O)C(=O)[C@H](O)[C@@H](O)COCPD-334_out_converted.sdf0.29453951090846764191.11499999999998[-4.99, -4.878, -4.821, -4.763, -4.724, -4.711, -4.692, -4.689, -4.678, -4.632, -4.62, -4.602, -4.59, -4.577, -4.574, -4.562, -4.553, -4.539, -4.506, -4.44]
1084[NH3+][C@@H](CS[C@@]1(CO)NC(=O)[C@@](Cc2ccccc2)(SC[C@H]([NH3+])C(=O)NCC(=O)[O-])NC1=O)C(=O)NCC(=O)[O-]CPD-17047_out_converted.sdf0.10133381381170514586.6490000000001[-7.67, -7.624, -7.591, -7.519, -7.499, -7.475, -7.432, -7.382, -7.312, -7.293, -7.289, -7.236, -7.236, -7.19, -7.183, -7.168, -7.159, -7.15, -7.126, -7.08]
1085COc1ccc([C@H](O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C=O)c1OCC20299_out_converted.sdf0.7206209987443282415.44200000000023[-6.772, -6.637, -6.523, -6.487, -6.339, -6.303, -6.238, -6.177, -6.115, -6.106, -6.066, -6.057, -5.976, -5.973, -5.958, -5.951, -5.951, -5.943, -5.854, -5.832]
1086[NH3+][C@H]1CCOC1=OCPD-15554_out_converted.sdf0.38006884720375267102.11299999999999[-4.654, -4.382, -4.348, -4.236, -4.193, -4.179, -4.128, -4.096, -4.075, -3.984, -3.939, -3.893, -3.725, -3.619, -3.615, -3.588, -3.548, -3.535, -3.521, -3.466]
1087OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1OCPD0-1133_out_converted.sdf0.057096980784248921153.002000000001[-8.594, -8.325, -8.184, -8.11, -8.108, -8.039, -7.972, -7.962, -7.944, -7.836, -7.8, -7.794, -7.758, -7.755, -7.721, -7.63, -7.555, -7.522, -7.504, -7.425]
1088O=Cc1cc(O)ccc1OCPD-16722_out_converted.sdf0.4476083336936698138.12199999999999[-6.336, -6.191, -6.102, -5.904, -5.602, -5.323, -5.318, -5.144, -5.144, -5.127, -5.049, -4.978, -4.968, -4.828, -4.826, -4.818, -4.801, -4.726, -4.708, -4.704]
1089NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)CC1CPD-653_out_converted.sdf0.10942374170207889681.4450000000004[-9.915, -9.754, -9.749, -9.677, -9.556, -9.455, -9.362, -9.322, -9.316, -9.269, -9.268, -9.268, -9.263, -9.26, -9.21, -9.207, -9.197, -9.124, -9.107, -9.053]
1090CC[C@]12C=CC[N@H+]3CC[C@]4(C(=Nc5cc(OC)ccc54)[C@@](O)(C(=O)OC)C1)[C@@H]32CPD-19892_out_converted.sdf0.602255407213629383.4680000000002[-7.411, -7.207, -6.765, -6.757, -6.504, -6.472, -6.395, -6.221, -6.103, -6.093, -6.092, -6.062, -6.035, -5.992, -5.989, -5.923, -5.913, -5.88, -5.829, -5.749]
1091CCCCCCC/C=C\C(=O)N(O)CCC[NH3+]CPD-21017_out_converted.sdf0.26554786893915805243.37099999999995[-5.198, -5.188, -5.141, -5.129, -5.071, -5.005, -4.985, -4.96, -4.94, -4.891, -4.878, -4.861, -4.861, -4.856, -4.839, -4.837, -4.827, -4.782, -4.757, -4.717]
1092NC=OFORMAMIDE_out_converted.sdf0.3523255130205271745.041[-2.871, -2.593, -2.592, -2.554, -2.46, -2.458, -2.423, -2.394, -2.345, -2.305, -2.272, -2.269, -2.247, -2.242, -2.191, -2.187, -2.175, -2.159, -2.15, -2.135]
1093CCCCC[C@@H](/C=C/C=C/CCCCCCCC(=O)[O-])OO13-HYDROPEROXYOCTADECA-911-DIENOATE_out_converted.sdf0.21455306386589879311.44199999999995[-5.389, -5.01, -4.866, -4.858, -4.717, -4.67, -4.652, -4.648, -4.642, -4.637, -4.614, -4.596, -4.565, -4.557, -4.536, -4.508, -4.493, -4.487, -4.463, -4.452]
1094COC1=CC(=O)C(C)=C(C/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)C1=OCPD-11656_out_converted.sdf0.12363925029336142560.8630000000004[-5.858, -5.829, -5.748, -5.732, -5.711, -5.674, -5.647, -5.636, -5.622, -5.608, -5.607, -5.605, -5.598, -5.586, -5.577, -5.567, -5.553, -5.531, -5.51, -5.491]
1095C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-]CPD-15280_out_converted.sdf0.6148708651254603197.238[-4.92, -4.894, -4.846, -4.823, -4.816, -4.807, -4.773, -4.744, -4.722, -4.697, -4.67, -4.659, -4.62, -4.578, -4.566, -4.552, -4.527, -4.496, -4.475, -4.45]
1096OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1OCPD-1099_out_converted.sdf0.1464320471816625504.43800000000005[-8.08, -8.06, -7.507, -7.297, -7.222, -7.211, -7.186, -7.133, -7.077, -7.075, -7.073, -7.054, -6.988, -6.917, -6.809, -6.809, -6.785, -6.756, -6.684, -6.678]
1097COC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=OCPD-17793_out_converted.sdf0.8343809535155335350.7540000000001[-6.918, -6.635, -6.535, -6.41, -6.375, -6.328, -6.163, -6.137, -5.958, -5.91, -5.83, -5.806, -5.769, -5.753, -5.718, -5.677, -5.625, -5.61, -5.607, -5.53]
1098CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O[C@](O)(C(=O)[O-])C[C@@H]1ON-ACETYL-NEURAMINATE-9P_out_converted.sdf0.25703771089653293386.2260000000001[-7.095, -6.876, -6.749, -6.733, -6.724, -6.666, -6.63, -6.547, -6.467, -6.463, -6.46, -6.449, -6.405, -6.388, -6.341, -6.301, -6.239, -6.222, -6.207, -6.157]
1099O=[N+]([O-])c1cccc2ccccc12C14040_out_converted.sdf0.49116998683506796173.171[-6.362, -6.166, -6.16, -6.153, -6.127, -6.117, -5.962, -5.72, -5.695, -5.638, -5.574, -5.359, -5.312, -5.147, -5.121, -5.098, -5.082, -5.069, -5.046, -4.984]
1100CC(=O)N[C@@H](CSC=O)C(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OCPD1G-121_out_converted.sdf0.12841029486237648514.5060000000002[-6.812, -6.779, -6.763, -6.554, -6.463, -6.458, -6.458, -6.449, -6.4, -6.379, -6.375, -6.239, -6.215, -6.162, -6.16, -6.14, -6.035, -6.028, -6.006, -5.972]
1101O=[P@]1(NCCCl)OCC[C@H](O)N1CCClC16553_out_converted.sdf0.5838139477761041277.08799999999997[-5.08, -5.039, -5.008, -5.007, -4.996, -4.904, -4.824, -4.821, -4.764, -4.748, -4.732, -4.725, -4.71, -4.693, -4.627, -4.619, -4.602, -4.583, -4.582, -4.521]
1102COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)NCC2C06517_out_converted.sdf0.653716228105714301.34200000000004[-8.257, -8.053, -7.808, -7.776, -7.774, -7.458, -7.293, -7.253, -7.141, -7.115, -7.031, -6.999, -6.941, -6.832, -6.714, -6.624, -6.587, -6.552, -6.516]
1103CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1CPD-8691_out_converted.sdf0.7479662083693233288.47499999999997[-6.915, -6.77, -6.517, -6.428, -6.274, -6.179, -6.167, -6.159, -6.092, -6.006, -5.942, -5.923, -5.918, -5.912, -5.895, -5.868, -5.838, -5.756, -5.736, -5.705]
1104C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-18823_out_converted.sdf0.078175240863359071120.0589999999993[-9.688, -9.587, -9.383, -9.349, -9.274, -9.241, -9.218, -9.143, -9.133, -9.098, -9.097, -9.075, -9.005, -8.998, -8.984, -8.969, -8.935, -8.843, -8.823, -8.786]
1105C[C@H]1CC[C@H](/C(C=O)=C/O)[C@@H]1C=OC06070_out_converted.sdf0.4084400158903145182.219[-5.339, -5.232, -5.139, -5.055, -5.007, -4.925, -4.894, -4.876, -4.817, -4.748, -4.677, -4.67, -4.659, -4.627, -4.624, -4.593, -4.592, -4.582, -4.541, -4.481]
1106Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1OATP_out_converted.sdf0.28787963818596503.15000000000015[-8.151, -8.147, -8.086, -8.036, -8.022, -7.975, -7.933, -7.888, -7.802, -7.785, -7.75, -7.729, -7.685, -7.658, -7.534, -7.427, -7.401, -7.345, -7.283, -7.171]
1107COc1ccc(C[C@@H]2NC=Cc3cc(OC)c(OC)cc32)cc1OCCPD-15800_out_converted.sdf0.8702128151300299341.4070000000001[-7.464, -7.424, -7.353, -7.309, -7.182, -7.052, -6.955, -6.92, -6.861, -6.845, -6.786, -6.665, -6.649, -6.607, -6.596, -6.577, -6.555, -6.52, -6.503, -6.474]
1108CCCCC[C@@H](O)/C=C\C=C/C/C=C/C=C/[C@H](CCCC(=O)[O-])OOCPD-22261_out_converted.sdf0.20439115511041045351.46300000000014[-5.627, -5.581, -5.525, -5.476, -5.449, -5.437, -5.379, -5.193, -5.191, -5.155, -5.109, -5.089, -5.026, -4.991, -4.99, -4.977, -4.971, -4.95, -4.935, -4.923]
1109CC1(C)C[C@H]2C=C(C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1CPD-13622_out_converted.sdf0.49928946565108956277.296[-7.422, -7.28, -7.135, -6.877, -6.789, -6.716, -6.711, -6.693, -6.522, -6.52, -6.457, -6.37, -6.301, -6.268, -6.204, -6.168, -6.076, -6.072, -6.064, -5.995]
1110C=C([NH3+])C(=O)[O-]2-AMINOACRYLATE_out_converted.sdf0.358838716216116787.07799999999999[-4.004, -3.994, -3.953, -3.935, -3.866, -3.86, -3.831, -3.804, -3.792, -3.783, -3.783, -3.777, -3.761, -3.736, -3.55, -3.525, -3.511, -3.473, -3.444, -3.439]
1111C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1CPD-20321_out_converted.sdf0.6645391740351335288.475[-6.255, -6.154, -5.892, -5.861, -5.848, -5.802, -5.801, -5.776, -5.702, -5.69, -5.663, -5.636, -5.626, -5.571, -5.534, -5.527, -5.514, -5.509, -5.474, -5.45]
1112[NH3+][C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]MESO-DIAMINOPIMELATE_out_converted.sdf0.43250485013598367190.19899999999998[-5.396, -5.306, -5.161, -5.112, -5.097, -5.043, -4.937, -4.887, -4.875, -4.874, -4.854, -4.829, -4.821, -4.799, -4.799, -4.742, -4.697, -4.678, -4.625, -4.625]
1113CC(=O)Nc1c2sscc-2[nH]c1=OCPD-17940_out_converted.sdf0.707554799775214.27100000000002[-5.611, -5.441, -5.41, -5.337, -5.246, -5.243, -5.168, -5.087, -5.071, -5.054, -5.045, -5.044, -5.019, -4.991, -4.968, -4.95, -4.914, -4.903, -4.897, -4.845]
1114C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)[O-]Ergothioneine_out_converted.sdf0.5173231879083782229.30499999999998[-5.205, -5.142, -5.009, -4.965, -4.957, -4.9, -4.819, -4.815, -4.793, -4.689, -4.668, -4.653, -4.627, -4.584, -4.582, -4.565, -4.552, -4.528, -4.468, -4.432]
1115CC/C=C/C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)[O-]CPD-729_out_converted.sdf0.4337089387268061291.41099999999994[-5.738, -5.71, -5.582, -5.56, -5.555, -5.533, -5.46, -5.417, -5.415, -5.357, -5.339, -5.329, -5.315, -5.297, -5.244, -5.222, -5.137, -5.135, -5.099, -5.082]
1116CC(=O)NCCCC=OCPD-30_out_converted.sdf0.4320167588207615129.159[-4.723, -4.267, -4.225, -4.218, -4.193, -4.147, -4.136, -4.047, -3.951, -3.925, -3.91, -3.89, -3.87, -3.866, -3.852, -3.852, -3.794, -3.79, -3.717, -3.699]
1117Cc1ccc(O)c(O)c14-METHYLCATECHOL_out_converted.sdf0.5131220403965512124.13899999999998[-6.531, -6.282, -6.072, -6.034, -5.837, -5.744, -5.503, -5.371, -5.31, -5.162, -5.106, -5.096, -5.072, -5.002, -4.976, -4.916, -4.913, -4.904, -4.669, -4.607]
1118O[C@@H](CS)[C@@H](O)CSDITHIOTHREITOL_out_converted.sdf0.416576043315959154.256[-3.667, -3.605, -3.588, -3.562, -3.56, -3.543, -3.524, -3.499, -3.499, -3.406, -3.369, -3.341, -3.293, -3.286, -3.274, -3.233, -3.201, -3.171, -3.154, -3.143]
1119Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1THIAMINE_out_converted.sdf0.79412732636072265.36199999999997[-6.52, -6.33, -6.194, -6.005, -5.996, -5.991, -5.989, -5.977, -5.851, -5.823, -5.739, -5.716, -5.654, -5.641, -5.589, -5.573, -5.504, -5.452, -5.439, -5.373]
1120C=CCSOCPD-9273_out_converted.sdf0.408031533504337790.14699999999998[-3.792, -3.621, -3.568, -3.498, -3.43, -3.378, -3.299, -3.212, -3.159, -3.15, -3.13, -3.128, -3.035, -3.019, -2.982, -2.883, -2.875, -2.838, -2.76, -2.714]
1121CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12CCPD-15460_out_converted.sdf0.14537842848864443785.0249999999997[-9.224, -9.167, -9.161, -9.138, -9.02, -9.017, -8.89, -8.845, -8.807, -8.728, -8.697, -8.549, -8.435, -8.417, -8.373, -8.339, -8.323, -8.286, -8.258, -8.243]
1122COC=OCPD-18959_out_converted.sdf0.3912258247330485760.05200000000001[-2.891, -2.776, -2.614, -2.567, -2.56, -2.532, -2.528, -2.513, -2.509, -2.489, -2.47, -2.439, -2.427, -2.415, -2.413, -2.396, -2.384, -2.379, -2.332]
1123O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(=O)cc-3oc2-c2ccc([O-])c(O)c2)[C@H](O)[C@@H](O)[C@@H]1OCPD-16541_out_converted.sdf0.13047997585250648593.5170000000005[-10.212, -10.079, -10.066, -10.05, -9.983, -9.79, -9.688, -9.345, -9.317, -9.211, -9.182, -9.169, -9.07, -9.052, -9.014, -8.956, -8.906, -8.893, -8.81, -8.782]
1124CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)CCPD-15250_out_converted.sdf0.047068638890404656731.1369999999996[-6.557, -6.488, -6.485, -6.444, -6.429, -6.428, -6.425, -6.346, -6.338, -6.33, -6.326, -6.282, -6.273, -6.258, -6.254, -6.203, -6.201, -6.138, -6.133, -6.126]
1125C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]CPD-1834_out_converted.sdf0.6587229533910537433.6530000000003[-7.567, -7.549, -7.414, -7.411, -7.383, -7.269, -7.266, -7.254, -7.136, -7.112, -7.094, -7.019, -7.004, -6.982, -6.918, -6.89, -6.768, -6.763, -6.755, -6.738]
1126O=CCClCHLOROACETALDEHYDE_out_converted.sdf0.328271238830793578.49799999999999[-2.919, -2.909, -2.799, -2.797, -2.766, -2.702, -2.693, -2.684, -2.632, -2.627, -2.597, -2.585, -2.577, -2.558, -2.523, -2.441, -2.399, -2.394, -2.363, -2.358]
1127Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1CFMN_out_converted.sdf0.23777949555793662453.32400000000024[-8.185, -8.048, -8.002, -7.966, -7.852, -7.842, -7.779, -7.75, -7.658, -7.628, -7.574, -7.566, -7.515, -7.514, -7.445, -7.366, -7.352, -7.341, -7.324, -7.167]
1128O=Cc1ccc(O)c(O)c1CPD-7616_out_converted.sdf0.4476083336936698138.12199999999999[-6.35, -6.219, -6.216, -6.05, -5.962, -5.732, -5.567, -5.186, -5.161, -5.129, -5.11, -5.106, -4.982, -4.965, -4.957, -4.864, -4.793, -4.784, -4.765, -4.762]
1129CC(=O)c1ccccc1PHENYL_out_converted.sdf0.5170467542625542120.15099999999995[-6.709, -6.708, -5.287, -5.204, -5.119, -5.092, -5.014, -4.99, -4.967, -4.887, -4.873, -4.806, -4.764, -4.715, -4.675, -4.629, -4.606, -4.605, -4.581, -4.577]
1130CC1=C2CC[C@H](C)[C@@]23CC[C@H](C3)C1(C)CCPD-9959_out_converted.sdf0.5074101063945532204.35699999999997[-6.018, -5.514, -5.5, -5.486, -5.465, -5.452, -5.423, -5.393, -5.356, -5.317, -5.275, -5.149, -5.116, -5.092, -5.075, -5.033, -4.85, -4.842, -4.813, -4.804]
1131NC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1CPD-9124_out_converted.sdf0.3072844926624364415.4040000000002[-7.226, -7.159, -7.122, -7.02, -7.018, -7.007, -6.987, -6.809, -6.759, -6.755, -6.457, -6.393, -6.39, -6.371, -6.204, -6.133, -6.079, -6.064, -6.024, -6.019]
1132CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1ALBENDAZOLE_out_converted.sdf0.8327124144827058265.33799999999997[-6.632, -6.39, -6.372, -6.335, -6.122, -5.784, -5.691, -5.687, -5.669, -5.65, -5.502, -5.496, -5.495, -5.465, -5.427, -5.424, -5.413, -5.278, -5.227, -5.141]
1133CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1CEPHALOSPORIN-C_out_converted.sdf0.27704537148126074414.4160000000002[-7.332, -7.309, -7.24, -7.21, -7.179, -7.16, -7.155, -6.986, -6.888, -6.872, -6.841, -6.786, -6.65, -6.64, -6.63, -6.502, -6.442, -6.397, -6.351, -6.336]
1134C/C(=C\C(=O)[O-])C(=O)CC(=O)C(=O)[O-]CPD-18273_out_converted.sdf0.26328284399755986198.12999999999997[-5.684, -5.627, -5.593, -5.591, -5.571, -5.55, -5.482, -5.455, -5.435, -5.323, -5.296, -5.292, -5.255, -5.251, -5.25, -5.092, -5.071, -5.062, -4.984, -4.925]
1135COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)c(O)c1OCPD-14861_out_converted.sdf0.5631821530464267390.34400000000016[-7.144, -6.96, -6.834, -6.806, -6.738, -6.725, -6.685, -6.661, -6.657, -6.623, -6.534, -6.49, -6.448, -6.422, -6.41, -6.398, -6.278, -6.236, -6.218]
1136CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)[O-])O[C@H]2C[C@H]1O5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA_out_converted.sdf0.4644720502735788351.463[-7.056, -7.054, -6.857, -6.598, -6.536, -6.531, -6.53, -6.487, -6.272, -6.116, -6.108, -6.102, -6.08, -6.023, -6.016, -5.967, -5.955, -5.945, -5.943, -5.878]
1137C[C@H]([NH3+])Cc1ccccc1CPD-7658_out_converted.sdf0.6242517967075477136.218[-6.408, -6.297, -5.396, -5.052, -4.991, -4.934, -4.627, -4.622, -4.54, -4.516, -4.469, -4.394, -4.379, -4.354, -4.354, -4.285, -4.267, -4.25, -4.24, -4.212]
1138C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CCC2=OC05298_out_converted.sdf0.7173703176251204286.37100000000004[-7.75, -7.679, -7.637, -7.545, -7.36, -7.325, -7.041, -6.892, -6.885, -6.732, -6.72, -6.712, -6.54, -6.528, -6.527, -6.524, -6.495, -6.432, -6.328]
1139O=C([O-])/C(Cl)=C\C(=O)[C@H](Cl)C(=O)[O-]CPD-10637_out_converted.sdf0.30649976714149674224.98299999999998[-5.465, -5.247, -5.199, -5.195, -5.189, -5.177, -5.112, -5.1, -5.084, -5.065, -5.028, -5.005, -4.988, -4.916, -4.88, -4.862, -4.86, -4.779, -4.709, -4.703]
1140C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C3-OXO-CHOLYL-COA_out_converted.sdf0.05557231155352851152.0569999999998[-9.95, -9.703, -9.231, -9.074, -8.934, -8.933, -8.932, -8.883, -8.868, -8.846, -8.813, -8.77, -8.724, -8.701, -8.7, -8.656, -8.523, -8.458, -8.451, -8.36]
1141C[NH+](C)CTRIMETHYLAMINE_out_converted.sdf0.3565154044801438560.120000000000005[-2.443, -2.44, -2.437, -2.424, -2.415, -2.412, -2.398, -2.381, -2.341, -2.324, -2.315, -2.27, -2.251, -2.133, -2.131, -2.123, -2.07, -2.056, -2.016, -2.009]
1142Cc1ncccc1CCOCPD-15779_out_converted.sdf0.657265212479901137.182[-5.94, -5.493, -5.467, -5.044, -5.015, -4.912, -4.901, -4.781, -4.78, -4.726, -4.655, -4.654, -4.651, -4.627, -4.587, -4.55, -4.506, -4.36, -4.348, -4.329]
1143CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12C07576_out_converted.sdf0.728144977803554284.252[-6.304, -6.12, -6.072, -6.055, -6.045, -5.979, -5.925, -5.902, -5.901, -5.867, -5.855, -5.81, -5.778, -5.746, -5.74, -5.671, -5.657, -5.644, -5.633, -5.541]
1144Cc1c2c(c(C)c3ccccc13)[C@H]1O[C@H]1c1ccccc1-2C19604_out_converted.sdf0.5091204340542735272.34700000000004[-7.968, -7.873, -7.798, -7.248, -7.183, -7.149, -7.14, -7.138, -7.128, -7.019, -6.983, -6.974, -6.8, -6.783, -6.743, -6.696, -6.692, -6.642, -6.638, -6.61]
1145Cc1cc(O)cc2c1C(=O)C[C@](O)(Cc1cc([O-])cc(=O)o1)O2CPD-11556_out_converted.sdf0.8327922461591898317.273[-8.299, -8.051, -7.901, -7.861, -7.846, -7.846, -7.738, -7.565, -7.565, -7.531, -7.485, -7.48, -7.471, -7.452, -7.394, -7.314, -7.27, -7.232, -7.182, -7.173]
1146O=C([O-])COc1ccc(Cl)cc1ClCPD-9009_out_converted.sdf0.7662977005963231220.03099999999998[-5.366, -5.346, -5.314, -5.113, -5.098, -5.09, -5.014, -4.94, -4.923, -4.903, -4.879, -4.861, -4.81, -4.8, -4.799, -4.787, -4.774, -4.738, -4.684, -4.653]
1147CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1OCPD0-1080_out_converted.sdf0.04296218722377131919.8920000000004[-9.418, -9.33, -9.227, -9.145, -9.074, -9.052, -9.041, -9.02, -8.931, -8.926, -8.923, -8.867, -8.865, -8.791, -8.757, -8.748, -8.721, -8.654, -8.6, -8.578]
1148C[C@@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COCPD-287_out_converted.sdf0.7845458807537948362.4660000000002[-8.087, -7.821, -7.469, -7.335, -6.957, -6.925, -6.91, -6.827, -6.73, -6.614, -6.582, -6.555, -6.542, -6.457, -6.415, -6.413, -6.396, -6.377, -6.351, -6.29]
1149Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=OTHYMIDINE_out_converted.sdf0.5842742137821719242.23099999999997[-7.018, -6.492, -6.396, -6.353, -6.345, -6.241, -6.108, -5.977, -5.916, -5.895, -5.892, -5.888, -5.857, -5.83, -5.822, -5.803, -5.702, -5.701, -5.656, -5.639]
1150NC(=O)O[C@@H]1[C@@H](O)[C@@H](NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](NC2=[NH+][C@@H]3C(=O)NC[C@H](O)[C@@H]3N2)O[C@@H]1COCPD-12720_out_converted.sdf0.048484788261216376763.9190000000003[-7.827, -7.633, -7.476, -7.452, -7.451, -7.423, -7.42, -7.389, -7.288, -7.205, -7.196, -7.195, -7.188, -7.183, -7.179, -7.173, -7.149, -7.121, -7.108, -7.016]
1151C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2CCPD-18639_out_converted.sdf0.12183949122605707902.0850000000002[-8.941, -8.931, -8.885, -8.722, -8.688, -8.657, -8.47, -8.46, -8.45, -8.361, -8.35, -8.345, -8.343, -8.287, -8.202, -8.185, -8.169, -8.063, -8.062, -8.051]
1152CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16334_out_converted.sdf0.0253580933404495421029.8900000000003[-8.64, -8.602, -8.524, -8.497, -8.497, -8.415, -8.403, -8.344, -8.335, -8.321, -8.292, -8.272, -8.253, -8.242, -8.239, -8.219, -8.201, -8.199, -8.175, -8.162]
1153CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCPD66-40_out_converted.sdf0.07676942784618553539.9300000000005[-5.56, -5.555, -5.552, -5.541, -5.488, -5.469, -5.45, -5.444, -5.441, -5.41, -5.39, -5.384, -5.372, -5.369, -5.361, -5.354, -5.352, -5.341, -5.313, -5.309]
1154[NH3+]C[C@@H](CC[C@H]([NH3+])C(=O)[O-])OP(=O)([O-])[O-]5-PHOSPHONOOXY-L-LYSINE_out_converted.sdf0.4212505437099058241.15999999999997[-5.472, -5.299, -5.268, -5.211, -5.204, -5.165, -5.108, -5.098, -5.073, -5.001, -4.962, -4.942, -4.891, -4.885, -4.877, -4.874, -4.867, -4.861, -4.849, -4.816]
1155O=CCc1ccc(O)c(O)c134-DIHYDROXYPHENYLACETALDEHYDE_out_converted.sdf0.4873182139889652152.14899999999997[-5.696, -5.625, -5.377, -5.342, -5.301, -5.192, -5.19, -5.185, -4.981, -4.971, -4.916, -4.832, -4.812, -4.765, -4.745, -4.72, -4.63, -4.56, -4.526, -4.474]
1156CCCCCC/C=C\C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15654_out_converted.sdf0.03342028629943665927.7570000000002[-7.593, -7.349, -7.348, -7.313, -7.29, -7.251, -7.219, -7.2, -7.199, -7.14, -7.133, -7.119, -7.114, -7.097, -7.084, -7.051, -7.04, -7.033, -7.019, -7.007]
1157CC(C)C[C@H]([NH3+])C(=O)[O-]LEU_out_converted.sdf0.5005599304878099131.17499999999998[-5.147, -4.72, -4.54, -4.47, -4.465, -4.463, -4.424, -4.379, -4.304, -4.249, -4.246, -4.193, -4.184, -4.144, -4.141, -4.139, -4.095, -4.064, -4.054, -3.921]
1158CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-11518_out_converted.sdf0.032212447040315491037.9130000000002[-8.302, -8.199, -8.173, -8.133, -8.132, -8.124, -8.12, -8.101, -8.095, -8.081, -8.07, -8.029, -8.023, -8.023, -7.972, -7.971, -7.955, -7.945, -7.943, -7.898]
1159CC1=CC[C@@]2(CC1)C(C)=CCCC2(C)CCPD-8245_out_converted.sdf0.4937939711632293204.35699999999997[-5.778, -5.771, -5.587, -5.502, -5.466, -5.405, -5.327, -5.234, -5.193, -5.159, -5.151, -5.133, -5.119, -4.963, -4.911, -4.907, -4.784, -4.781, -4.778, -4.755]
1160CSCCCCC[C@H]([NH3+])C(=O)[O-]CPDQT-404_out_converted.sdf0.5394560476848969191.29600000000002[-4.448, -4.397, -4.364, -4.3, -4.257, -4.247, -4.146, -4.123, -4.1, -4.087, -4.062, -4.06, -3.954, -3.951, -3.943, -3.925, -3.922, -3.854, -3.822, -3.806]
1161CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)=O)C1=OCPD-19688_out_converted.sdf0.6619542986407404197.23399999999995[-5.787, -5.618, -5.43, -5.377, -5.245, -5.223, -5.155, -5.133, -5.084, -5.065, -5.053, -5.036, -5.03, -5.022, -5.012, -4.968, -4.944, -4.864, -4.856, -4.696]
1162N[C@@H](Cc1ccc(O)c(I)c1)C(=O)OC02515_out_converted.sdf0.7261365351777714307.087[-6.142, -5.846, -5.794, -5.76, -5.756, -5.633, -5.621, -5.522, -5.479, -5.264, -5.261, -5.244, -5.134, -5.124, -5.113, -5.094, -5.046, -5.046, -5.043, -4.983]
1163CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CCC[C@]21CCPD-8722_out_converted.sdf0.8266801933274638286.459[-7.041, -7.033, -6.81, -6.74, -6.554, -6.402, -6.282, -6.274, -6.262, -6.087, -6.037, -6.023, -6.018, -6.01, -5.965, -5.905, -5.868, -5.82, -5.792, -5.788]
1164N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1CPD-553_out_converted.sdf0.5654477209272036295.291[-7.18, -7.109, -6.875, -6.819, -6.77, -6.705, -6.686, -6.648, -6.587, -6.585, -6.527, -6.522, -6.355, -6.343, -6.322, -6.269, -6.266, -6.225, -6.184, -6.119]
1165C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@H]3O)O1CPD-9677_out_converted.sdf0.2886793011501087574.5790000000005[-8.344, -8.232, -8.179, -8.082, -8.044, -7.997, -7.993, -7.959, -7.908, -7.868, -7.867, -7.857, -7.798, -7.725, -7.723, -7.717, -7.713, -7.693, -7.63, -7.612]
1166CC(C)=CCC/C(C)=C\CC/C(C)=C\C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(C)/C=C\[C@H]1C(C)=CCCC1(C)CCPD-7422_out_converted.sdf0.15230774412963133538.9040000000002[-5.666, -5.499, -5.496, -5.484, -5.479, -5.459, -5.403, -5.375, -5.342, -5.336, -5.323, -5.302, -5.299, -5.298, -5.29, -5.263, -5.244, -5.243, -5.193, -5.182]
1167O=C([O-])[C@H](O)C(=O)COCPD-363_out_converted.sdf0.3920033919770617133.079[-4.911, -4.836, -4.755, -4.581, -4.544, -4.51, -4.452, -4.409, -4.323, -4.29, -4.274, -4.262, -4.242, -4.227, -4.208, -4.202, -4.2, -4.189, -4.182, -4.058]
1168N#CCc1c[nH]c2ccccc12INDOLEYL-CPD_out_converted.sdf0.6752413293453399156.188[-6.516, -6.406, -5.998, -5.973, -5.891, -5.458, -5.43, -5.428, -5.402, -5.372, -5.326, -5.32, -5.263, -5.087, -5.073, -5.015, -4.957, -4.922, -4.91, -4.817]
1169O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1OCPD-12923_out_converted.sdf0.37732929504457136162.141[-5.745, -5.625, -5.189, -5.162, -5.099, -4.948, -4.931, -4.925, -4.885, -4.827, -4.793, -4.784, -4.739, -4.693, -4.69, -4.683, -4.681, -4.664, -4.652, -4.623]
1170C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OCPD-7145_out_converted.sdf0.10469411795123577609.5130000000004[-8.97, -8.846, -8.78, -8.746, -8.741, -8.711, -8.675, -8.527, -8.51, -8.484, -8.474, -8.36, -8.358, -8.315, -8.304, -8.287, -8.268, -8.267, -8.133, -8.125]
1171Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1DEOXYADENOSINE_out_converted.sdf0.6289933028308912251.24599999999998[-6.696, -6.369, -6.339, -6.209, -6.154, -6.146, -6.098, -6.087, -6.067, -6.049, -6.005, -6.004, -5.988, -5.976, -5.958, -5.942, -5.935, -5.912, -5.858, -5.819]
1172C[C@H](O)CCC[C@H](O)c1c([O-])cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=OCPD-10164_out_converted.sdf0.49560411399529425386.35600000000017[-7.996, -7.901, -7.878, -7.833, -7.788, -7.753, -7.527, -7.492, -7.456, -7.415, -7.41, -7.369, -7.308, -7.294, -7.186, -7.113, -7.112, -6.975, -6.963, -6.91]
1173CCCCCCCCOOCTANOL_out_converted.sdf0.5470483699238978130.23100000000002[-5.392, -5.094, -4.535, -4.403, -4.333, -4.194, -4.159, -4.107, -4.104, -4.093, -4.067, -4.017, -3.99, -3.925, -3.91, -3.859, -3.813, -3.778, -3.727, -3.644]
1174O=S(=O)([O-])c1ccccc1N=Nc1ccccc1S(=O)(=O)[O-]CPD-13992_out_converted.sdf0.6148949964683319340.3380000000001[-7.491, -7.459, -7.459, -7.372, -7.363, -7.35, -7.333, -7.322, -7.279, -7.266, -7.262, -7.258, -7.217, -7.173, -7.1, -7.095, -7.072, -7.02, -6.934, -6.876]
1175C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@@H]1C3CPD1F-132_out_converted.sdf0.6927508017573345301.45000000000005[-7.843, -7.127, -6.977, -6.598, -6.457, -6.213, -6.127, -6.117, -6.106, -6.084, -6.057, -6.012, -6.007, -5.827, -5.783, -5.769, -5.74, -5.723, -5.716, -5.71]
1176C/C(=C/C(=O)O)CC/C=C(\C)CC[C@H]1OC1(C)CC16504_out_converted.sdf0.42675989551797955252.35399999999996[-5.416, -5.373, -5.346, -5.343, -5.319, -5.293, -5.281, -5.266, -5.219, -5.216, -5.214, -5.211, -5.206, -5.19, -5.185, -5.149, -5.149, -5.129, -5.069, -5.032]
1177COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1OCPD-8921_out_converted.sdf0.9109970994259011356.3740000000001[-8.966, -8.624, -8.262, -8.048, -8.041, -7.895, -7.824, -7.445, -7.394, -7.364, -7.345, -7.325, -7.275, -7.23, -7.217, -7.133, -7.105, -7.088, -7.027, -7.022]
1178CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C=OCPD-7558_out_converted.sdf0.5102235783244756220.356[-6.348, -6.042, -6.031, -5.825, -5.78, -5.704, -5.555, -5.545, -5.401, -5.369, -5.296, -5.218, -5.218, -5.21, -5.209, -5.208, -4.988, -4.979, -4.967, -4.865]
1179CCCCCC/C=C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15684_out_converted.sdf0.04180186734589475969.8380000000003[-7.508, -7.292, -7.246, -7.193, -7.134, -7.131, -7.115, -7.096, -7.091, -7.082, -7.046, -7.038, -6.998, -6.99, -6.961, -6.95, -6.926, -6.905, -6.895, -6.872]
1180CC1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCPD-14486_out_converted.sdf0.4090545989913931456.71100000000035[-8.094, -7.565, -7.527, -7.472, -7.456, -7.407, -7.289, -7.254, -7.249, -7.249, -7.157, -7.143, -7.096, -7.072, -7.009, -6.975, -6.949, -6.898, -6.884, -6.868]
1181C=C(C)[C@@H]1CC=C(C)[C@H](O)C1CPD-10050_out_converted.sdf0.5714094454139361152.23699999999997[-7.004, -5.422, -5.325, -5.272, -5.208, -5.053, -5.031, -4.9, -4.9, -4.846, -4.831, -4.812, -4.681, -4.596, -4.587, -4.55, -4.483, -4.472, -4.471, -4.424]
1182C=CCC(=O)[O-]VINYL-ACETATE_out_converted.sdf0.4163346514749380385.08199999999998[-4.3, -4.28, -4.02, -3.951, -3.938, -3.914, -3.903, -3.896, -3.826, -3.801, -3.786, -3.755, -3.711, -3.704, -3.692, -3.687, -3.534, -3.516, -3.375, -3.314]
1183CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CCC1=OCPD-21413_out_converted.sdf0.05069923296709705953.7069999999995[-9.303, -8.921, -8.814, -8.8, -8.759, -8.724, -8.604, -8.586, -8.577, -8.569, -8.52, -8.493, -8.485, -8.484, -8.473, -8.437, -8.428, -8.418, -8.396, -8.381]
1184CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1ON-ACETYL-D-GALACTOSAMINE-6-PHOSPHATE_out_converted.sdf0.37513525423037064299.17199999999997[-6.562, -6.559, -6.495, -6.456, -6.411, -6.331, -6.291, -6.257, -6.211, -6.207, -6.18, -6.169, -6.02, -6.016, -6.004, -5.973, -5.898, -5.818, -5.776, -5.734]
1185O=C([O-])COP(=O)([O-])[O-]CPD-67_out_converted.sdf0.3898787627074053153.006[-4.673, -4.667, -4.633, -4.625, -4.615, -4.448, -4.444, -4.341, -4.257, -4.244, -4.238, -4.164, -4.104, -4.069, -4.043, -4.041, -4.036, -4.013, -3.97, -3.914]
1186[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]CPD-219_out_converted.sdf0.3995901272648511147.198[-5.257, -5.014, -4.599, -4.595, -4.455, -4.448, -4.376, -4.346, -4.334, -4.21, -4.206, -4.178, -4.168, -4.151, -4.088, -4.085, -4.057, -4.011, -3.956, -3.943]
1187O=C([O-])[C@H]1CCC[NH2+]1D-PROLINE_out_converted.sdf0.40919128367958457115.13200000000002[-5.125, -4.724, -4.695, -4.675, -4.466, -4.4, -4.378, -4.348, -4.333, -4.287, -4.287, -4.258, -4.241, -4.235, -4.155, -4.099, -4.077, -3.913, -3.86, -3.815]
1188[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12CPD-7842_out_converted.sdf0.09837459972478137610.5210000000004[-9.133, -8.601, -8.548, -8.522, -8.459, -8.428, -8.284, -8.235, -8.147, -8.037, -7.923, -7.909, -7.855, -7.84, -7.837, -7.74, -7.698, -7.624, -7.547, -7.505]
1189Cc1ccc(C(=O)[O-])c(O)c1CPD-8815_out_converted.sdf0.6171390489208295151.14100000000002[-7.028, -6.291, -5.86, -5.792, -5.627, -5.513, -5.505, -5.483, -5.45, -5.437, -5.41, -5.226, -5.224, -5.2, -5.172, -5.099, -5.081, -5.042, -3.416]
1190O=CN[C@@H](CC(=O)[O-])C(=O)[O-]CPD-583_out_converted.sdf0.41079304306622877159.09699999999998[-4.749, -4.607, -4.582, -4.569, -4.526, -4.485, -4.419, -4.414, -4.349, -4.313, -4.3, -4.278, -4.276, -4.222, -4.205, -4.156, -4.153, -4.134, -4.132, -4.075]
1191O=C([O-])[P@](=O)([O-])OCPD-11735_out_converted.sdf0.402273932994923123.98799999999999[-4.46, -4.433, -4.379, -4.294, -4.255, -4.206, -4.182, -4.089, -4.042, -4.024, -4.018, -4.011, -3.986, -3.961, -3.961, -3.944, -3.887, -3.872, -3.865, -3.834]
1192CSCCCCCCCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPDQT-300_out_converted.sdf0.07245827719147364476.6150000000001[-5.986, -5.974, -5.95, -5.929, -5.881, -5.843, -5.723, -5.674, -5.598, -5.576, -5.512, -5.497, -5.482, -5.459, -5.426, -5.4, -5.374, -5.323, -5.318, -5.302]
1193CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCPD-4207_out_converted.sdf0.5543788681403139335.3640000000001[-7.751, -7.595, -7.487, -7.48, -7.472, -7.468, -7.45, -7.298, -7.248, -7.113, -7.039, -6.994, -6.968, -6.954, -6.779, -6.612, -6.609, -6.591, -6.56, -6.504]
1194CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)[O-]CPD-730_out_converted.sdf0.4330457837686305293.42699999999996[-6.136, -5.82, -5.806, -5.788, -5.76, -5.73, -5.723, -5.707, -5.665, -5.663, -5.6, -5.597, -5.587, -5.584, -5.559, -5.555, -5.486, -5.445, -5.428, -5.421]
1195CCCC(=O)N[C@H]1CCOC1=OCPD-10784_out_converted.sdf0.6177794099042245171.19599999999997[-5.887, -5.204, -5.087, -5.074, -5.019, -4.97, -4.959, -4.953, -4.935, -4.91, -4.889, -4.884, -4.829, -4.75, -4.745, -4.634, -4.626, -4.59, -4.509, -4.504]
1196O=C([O-])c1ccc(S(=O)(=O)[O-])cc1CPD-257_out_converted.sdf0.5673850016632019200.17099999999996[-5.911, -5.903, -5.877, -5.842, -5.624, -5.607, -5.605, -5.48, -5.424, -5.416, -5.301, -5.294, -5.205, -5.189, -5.18, -5.15, -5.141, -5.128, -5.121, -5.115]
1197CC1=CC[C@@H](C(C)(C)O)CC1CPD-4887_out_converted.sdf0.5752598158037694154.25299999999996[-5.958, -5.726, -5.695, -5.666, -5.607, -5.351, -5.318, -5.256, -5.063, -4.786, -4.745, -4.642, -4.606, -4.603, -4.551, -4.516, -4.516, -4.514, -4.51, -4.446]
1198C[C@@H]([C@H](C)O)[C@H]([NH3+])C(=O)[O-]CPD-14635_out_converted.sdf0.45722817245948644147.17399999999998[-5.491, -5.394, -4.999, -4.695, -4.665, -4.601, -4.532, -4.5, -4.393, -4.304, -4.259, -4.242, -4.149, -4.147, -4.145, -4.079, -4.06, -4.055, -4.044, -3.981]
1199COc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)ccc1OCPD-7071_out_converted.sdf0.8784130725742322301.274[-7.965, -7.942, -7.893, -7.711, -7.58, -7.33, -7.233, -7.183, -7.103, -7.09, -7.041, -7.02, -6.971, -6.968, -6.933, -6.929, -6.878, -6.781, -6.749]
1200CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCPD-12817_out_converted.sdf0.03853026603008751734.9729999999993[-6.222, -6.022, -6.004, -5.932, -5.921, -5.911, -5.905, -5.903, -5.837, -5.826, -5.823, -5.815, -5.803, -5.797, -5.78, -5.77, -5.768, -5.752, -5.737, -5.694]
1201CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC1=CC(=O)C(C)=C(C)C1=OPLASTOQUINONE_out_converted.sdf0.06519529859628295749.221[-6.807, -6.716, -6.471, -6.441, -6.418, -6.364, -6.359, -6.338, -6.335, -6.33, -6.305, -6.286, -6.279, -6.279, -6.266, -6.264, -6.249, -6.248, -6.224, -6.188]
1202CSCCC/C(=N/O)SC[C@H](N)C(=O)NCC(=O)OC21662_out_converted.sdf0.15730573451042165309.4130000000001[-4.975, -4.911, -4.867, -4.822, -4.776, -4.772, -4.742, -4.741, -4.735, -4.723, -4.693, -4.657, -4.639, -4.638, -4.617, -4.605, -4.593, -4.576, -4.532, -4.496]
1203C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12ALPHA-ANDROSTAN-3BETA17BETA-DIOL_out_converted.sdf0.7136218532564217292.463[-7.856, -7.755, -7.187, -6.977, -6.771, -6.56, -6.534, -6.33, -6.25, -6.242, -6.213, -6.186, -6.165, -6.158, -6.154, -6.142, -6.079, -6.069, -6.011, -5.853]
1204CC(=O)N[C@H]1[C@@H](O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1[NH3+]CPD-14562_out_converted.sdf0.13254116895206883618.3380000000002[-8.948, -8.833, -8.803, -8.802, -8.749, -8.597, -8.57, -8.557, -8.535, -8.521, -8.459, -8.426, -8.422, -8.41, -8.359, -8.358, -8.348, -8.328, -8.247, -8.227]
1205CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)CC(C)CCPD-19026_out_converted.sdf0.09838577769152278580.6680000000001[-7.521, -7.183, -7.07, -6.824, -6.798, -6.792, -6.751, -6.724, -6.698, -6.632, -6.628, -6.575, -6.546, -6.492, -6.468, -6.416, -6.387, -6.384, -6.285, -6.263]
1206C[N+](C)([O-])c1ccccc1NN-DIMETHYLANILINE-N-OXIDE_out_converted.sdf0.4268951859129049137.182[-6.283, -6.009, -5.227, -5.164, -5.152, -4.804, -4.728, -4.717, -4.708, -4.698, -4.651, -4.494, -4.286, -4.275, -4.239, -4.238, -4.224, -4.223, -4.174, -4.022]
1207CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD0-2171_out_converted.sdf0.04209449754428708989.8690000000004[-7.453, -7.423, -7.401, -7.369, -7.289, -7.279, -7.223, -7.203, -7.19, -7.181, -7.129, -7.098, -7.095, -7.077, -7.025, -7.022, -7.02, -7.018, -6.994, -6.97]
1208O=C([O-])CCCC[C@@H]1CCSS1LIPOIC-ACID_out_converted.sdf0.5029370384179465205.324[-4.779, -4.701, -4.692, -4.692, -4.682, -4.664, -4.561, -4.548, -4.47, -4.433, -4.308, -4.283, -4.224, -4.187, -4.12, -4.109, -4.068, -4.057, -4.047, -3.978]
1209COc1cc(/C=C\c2ccc(O)cc2)cc(OC)c1CPD-6959_out_converted.sdf0.8496677559492319256.301[-7.041, -7.028, -7.024, -6.957, -6.85, -6.837, -6.775, -6.75, -6.566, -6.485, -6.386, -6.273, -6.229, -6.17, -6.113, -5.996, -5.849, -5.791, -5.777, -5.767]
1210C1=[NH+]CCC1CPD-6124_out_converted.sdf0.3729349024614735470.115[-4.043, -3.844, -3.537, -3.522, -3.494, -3.465, -3.436, -3.366, -3.354, -3.228, -3.219, -3.208, -3.106, -3.014, -2.977, -2.943, -2.927, -2.834, -2.82, -2.805]
1211C=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@H](C(=O)N3)C2(C)CCPD-20812_out_converted.sdf0.4505326300301142398.91500000000013[-5.678, -5.547, -5.41, -5.33, -5.279, -5.278, -5.06, -5.045, -4.983, -4.973, -4.961, -4.957, -4.947, -4.905, -4.904, -4.895, -4.829, -4.781, -4.769, -4.728]
1212COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc(O)c1O5-HYDROXY-FERULOYL-COA_out_converted.sdf0.023257134416640204955.6790000000001[-8.224, -8.019, -8.014, -7.945, -7.907, -7.905, -7.887, -7.88, -7.868, -7.848, -7.8, -7.771, -7.771, -7.743, -7.739, -7.704, -7.694, -7.648, -7.636, -7.586]
1213O=C([O-])c1cc(C(=O)[O-])c[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1CPD-20508_out_converted.sdf0.35285824643779146376.19000000000005[-7.582, -7.565, -7.563, -7.534, -7.526, -7.471, -7.467, -7.417, -7.339, -7.324, -7.309, -7.248, -7.201, -7.118, -7.094, -7.076, -7.015, -7.006, -6.971, -6.96]
1214O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]2COS(=O)(=O)[O-])O1CPD-17714_out_converted.sdf0.15460865695957915494.3850000000003[-7.962, -7.945, -7.89, -7.833, -7.832, -7.785, -7.783, -7.775, -7.762, -7.71, -7.692, -7.612, -7.579, -7.548, -7.528, -7.337, -7.328, -7.316, -7.313, -7.2]
1215O=S(=O)([O-])O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-1863_out_converted.sdf0.12132652018273556447.4670000000001[-8.756, -8.625, -8.399, -8.352, -8.334, -8.158, -8.112, -7.967, -7.858, -7.841, -7.64, -7.61, -7.61, -7.509, -7.486, -7.483, -7.474, -7.442, -7.408, -7.26]
1216Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=OTMP_out_converted.sdf0.5689477538848637320.194[-7.6, -7.333, -7.297, -7.105, -7.082, -7.077, -7.009, -6.982, -6.907, -6.876, -6.844, -6.679, -6.589, -6.579, -6.489, -6.441, -6.399, -6.339, -6.334, -6.333]
1217O=C1C=c2cc[nH]c2=CC1=OCPD-12373_out_converted.sdf0.46491205287187015147.13299999999998[-7.189, -5.723, -5.496, -5.444, -5.393, -5.382, -5.356, -5.282, -5.256, -5.254, -5.22, -5.195, -5.181, -5.171, -5.122, -5.08, -5.076, -5.029, -5.021, -4.925]
1218O=Cc1cccc(Cl)c1CPD-10660_out_converted.sdf0.5466495888095017140.569[-5.945, -5.805, -5.513, -4.851, -4.79, -4.763, -4.73, -4.73, -4.682, -4.661, -4.654, -4.65, -4.609, -4.607, -4.52, -4.36, -4.341, -4.279, -4.227, -4.007]
1219CC(C)=CCC/C(C)=C/CC/C(C)=C\C=C\C(C)=C/C=C\C=C(/C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)CCPD-13171_out_converted.sdf0.1124041710365768542.9360000000004[-5.185, -5.178, -5.113, -5.096, -5.091, -5.036, -5.032, -5.027, -5.027, -5.016, -5.009, -4.966, -4.954, -4.943, -4.94, -4.939, -4.931, -4.922, -4.901, -4.883]
1220CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1ON-acetyl-beta-D-hexosamines_out_converted.sdf0.33723889506423077221.20899999999997[-5.833, -5.57, -5.544, -5.356, -5.307, -5.246, -5.24, -5.202, -5.168, -5.095, -5.057, -5.051, -5.034, -5.03, -5.009, -4.999, -4.95, -4.937, -4.882, -4.871]
1221Cc1cc2nc[nH]c2cc1CDIMETHYLBENZIMIDAZOLE_out_converted.sdf0.6059279459475488146.19299999999998[-6.162, -5.759, -5.512, -5.374, -5.243, -5.19, -5.152, -5.136, -5.036, -4.988, -4.935, -4.911, -4.827, -4.77, -4.764, -4.715, -4.687, -4.682, -4.672, -4.565]
1222OCc1cccc2ccccc12C14089_out_converted.sdf0.6749317433965363158.2[-5.993, -5.991, -5.796, -5.787, -5.775, -5.763, -5.757, -5.705, -5.621, -5.408, -5.403, -5.333, -5.129, -5.112, -5.019, -4.986, -4.934, -4.879, -4.808]
1223CC(C)=CCC/C(C)=C\CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21CCPD-10307_out_converted.sdf0.3925737152802668444.7440000000003[-7.687, -7.483, -7.479, -7.438, -7.437, -7.38, -7.364, -7.302, -7.264, -7.248, -7.221, -7.214, -7.174, -7.164, -7.16, -7.154, -7.118, -7.065, -6.973, -6.96]
1224[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]LYS_out_converted.sdf0.3995901272648511147.198[-5.167, -5.079, -4.801, -4.681, -4.604, -4.451, -4.367, -4.361, -4.353, -4.323, -4.314, -4.269, -4.249, -4.246, -4.198, -4.076, -4.064, -4.038, -4.0, -2.754]
1225O=C(O)C1=C/C(=C/C=[N+]2\c3cc([O-])c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])[NH2+]1CPD-8658_out_converted.sdf0.10381647086171535724.581[-9.944, -9.815, -9.595, -9.426, -9.374, -9.263, -9.243, -9.217, -9.202, -8.991, -8.987, -8.952, -8.939, -8.856, -8.839, -8.832, -8.8, -8.771, -8.726, -8.706]
1226O=C1C=CC(=O)C=C1P-BENZOQUINONE_out_converted.sdf0.4166812385860659108.09599999999999[-5.946, -5.942, -5.939, -5.939, -5.183, -5.179, -5.171, -4.726, -4.711, -4.703, -4.574, -4.411, -4.396, -4.394, -4.371, -4.371, -4.368, -4.29, -4.268, -4.134]
1227CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC[C@@H](C)CCOC00381_out_converted.sdf0.311709490632331360.62600000000015[-6.01, -5.726, -5.704, -5.686, -5.639, -5.582, -5.465, -5.435, -5.43, -5.407, -5.368, -5.354, -5.326, -5.311, -5.284, -5.282, -5.267, -5.263, -5.255, -5.217]
1228C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(=O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc-4oc3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OCPD-16558_out_converted.sdf0.09156584018643611772.6620000000007[-10.082, -9.606, -9.555, -9.518, -9.496, -9.452, -9.45, -9.393, -9.37, -9.339, -9.329, -9.329, -9.32, -9.282, -9.219, -9.186, -9.133, -8.966, -8.914, -8.861]
1229COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1OCPD-14836_out_converted.sdf0.035523052419798981016.9490000000012[-8.433, -8.397, -8.316, -8.21, -8.194, -8.158, -8.099, -8.038, -8.015, -7.989, -7.98, -7.965, -7.954, -7.951, -7.944, -7.931, -7.928, -7.905, -7.801, -7.722]
1230C/C=C1\[C@H](O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1C21786_out_converted.sdf0.38703460238835397378.37700000000007[-7.448, -7.392, -7.295, -7.106, -7.098, -7.075, -6.992, -6.978, -6.922, -6.879, -6.835, -6.669, -6.646, -6.639, -6.6, -6.553, -6.546, -6.542, -6.482, -6.431]
1231O=C([O-])NC(=O)NC(=O)[O-]CPD-21688_out_converted.sdf0.3761145194972187146.058[-5.079, -5.049, -4.989, -4.869, -4.853, -4.833, -4.809, -4.793, -4.754, -4.747, -4.744, -4.695, -4.683, -4.629, -4.576, -4.566, -4.557, -4.533, -4.528, -4.484]
1232C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12CPD-18926_out_converted.sdf0.6896763188469792300.3980000000001[-7.917, -7.59, -7.388, -7.209, -7.17, -7.006, -6.983, -6.812, -6.792, -6.753, -6.749, -6.681, -6.634, -6.614, -6.576, -6.51, -6.49, -6.463, -6.446, -6.303]
1233CC(=O)C(=O)[C@@H](O)COP(=O)([O-])[O-]CPD-10551_out_converted.sdf0.38737070283282127210.07799999999995[-5.388, -5.352, -5.186, -5.184, -5.176, -5.173, -5.151, -5.139, -5.116, -5.092, -5.08, -5.054, -5.044, -5.044, -5.026, -5.0, -4.977, -4.915, -4.897, -4.864]
1234O[C@@H]1c2cccc3ccc4c5ccccc5cc(c4c23)[C@H]1OCPD-20310_out_converted.sdf0.4749473267064725286.33[-8.114, -7.974, -7.955, -7.86, -7.756, -7.673, -7.504, -7.422, -7.379, -7.339, -7.323, -7.247, -7.245, -7.201, -7.187, -7.003, -6.936, -6.883, -6.868, -6.822]
1235CC(C)CCC[C@](C)(O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21CC05499_out_converted.sdf0.5079593491599245418.6620000000003[-7.306, -7.244, -7.233, -7.164, -7.102, -7.09, -6.983, -6.935, -6.931, -6.909, -6.884, -6.837, -6.797, -6.666, -6.624, -6.6, -6.592, -6.532, -6.452, -6.436]
1236C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2CCPD-17696_out_converted.sdf0.093707276463144251034.2000000000003[-9.597, -9.244, -8.989, -8.56, -8.349, -8.243, -8.236, -8.13, -8.111, -8.101, -8.029, -8.007, -7.993, -7.983, -7.98, -7.946, -7.943, -7.898, -7.873, -7.694]
1237Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1GDP-MANNOSE_out_converted.sdf0.12363011343230146603.3270000000002[-9.052, -8.954, -8.844, -8.818, -8.662, -8.501, -8.499, -8.378, -8.369, -8.348, -8.242, -8.214, -8.212, -8.204, -8.179, -8.16, -8.142, -8.072, -8.067, -7.964]
1238C=C(C)[C@H]1CC=C(CO)CC1Perillyl-Alcohols_out_converted.sdf0.6017592362444687152.23699999999997[-6.687, -6.202, -5.761, -5.748, -5.35, -5.203, -5.185, -5.114, -5.033, -4.904, -4.803, -4.768, -4.75, -4.7, -4.596, -4.568, -4.552, -4.544, -4.537, -4.445]
1239CCC(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC05983_out_converted.sdf0.4349748108096435403.2880000000001[-7.862, -7.749, -7.699, -7.695, -7.68, -7.566, -7.557, -7.488, -7.403, -7.294, -7.268, -7.208, -7.178, -7.151, -7.144, -7.102, -7.086, -7.061, -6.981, -6.963]
1240CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-718_out_converted.sdf0.6200904045657245446.67200000000037[-7.161, -7.128, -7.092, -7.027, -6.983, -6.914, -6.88, -6.858, -6.847, -6.811, -6.787, -6.767, -6.729, -6.659, -6.655, -6.61, -6.557, -6.523, -6.519, -6.441]
1241C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CC17333_out_converted.sdf0.4889408521749653416.6460000000003[-7.226, -7.102, -7.097, -6.919, -6.867, -6.792, -6.782, -6.777, -6.738, -6.599, -6.568, -6.564, -6.521, -6.511, -6.464, -6.415, -6.412, -6.409, -6.388, -6.371]
1242CCn1/c(=N/N=c2\sc3cc(S(=O)(=O)[O-])ccc3n2CC)sc2cc(S(=O)(=O)[O-])ccc21CPD-12796_out_converted.sdf0.2947710529009326512.6160000000002[-7.899, -7.665, -7.606, -7.57, -7.542, -7.462, -7.367, -7.312, -7.307, -7.265, -7.259, -7.236, -7.211, -7.158, -7.105, -7.062, -7.06, -7.031, -6.946]
1243CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])OC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1OCPD-19317_out_converted.sdf0.0351113369363288061049.4889999999994[-6.202, -6.183, -6.112, -5.991, -5.973, -5.931, -5.922, -5.905, -5.847, -5.844, -5.839, -5.827, -5.815, -5.812, -5.755, -5.745, -5.741, -5.739, -5.686, -5.67]
1244CC(C)=CCC/C(C)=C\CC/C(C)=C/CC[C@]1(C)[C@H](C)CCC(=C(C)C)[C@H]1CCC=OCPD-10285_out_converted.sdf0.2241073648084535426.72900000000027[-6.433, -6.326, -6.034, -6.004, -5.903, -5.891, -5.861, -5.834, -5.82, -5.816, -5.791, -5.757, -5.735, -5.72, -5.663, -5.628, -5.616, -5.589, -5.572, -5.561]
1245CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12CCPD-15451_out_converted.sdf0.065115061658112141079.2810000000002[-8.75, -8.586, -8.53, -8.49, -8.409, -8.248, -8.22, -8.192, -8.144, -8.085, -8.02, -7.88, -7.844, -7.836, -7.834, -7.805, -7.698, -7.697, -7.631, -7.627]
1246CC(C)(O)C(=O)C(=O)[O-]CPD-231_out_converted.sdf0.44281921790618134131.107[-4.926, -4.816, -4.698, -4.656, -4.555, -4.544, -4.485, -4.454, -4.443, -4.344, -4.301, -4.283, -4.271, -4.221, -4.216, -4.193, -4.188, -4.157, -4.109, -4.077]
1247COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1CPD-12871_out_converted.sdf0.8119497250802955242.274[-7.227, -7.227, -7.193, -7.161, -6.977, -6.919, -6.897, -6.786, -6.728, -6.685, -6.673, -6.65, -6.551, -6.493, -6.363, -6.309, -6.308, -6.223, -6.15, -6.035]
1248CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1OC00203_out_converted.sdf0.11291359488906555607.3550000000004[-9.071, -8.679, -8.465, -8.456, -8.301, -8.246, -8.035, -8.021, -7.977, -7.951, -7.921, -7.877, -7.872, -7.82, -7.773, -7.769, -7.725, -7.707, -7.687, -7.67]
1249O=C1CCNC(=O)N1DI-H-URACIL_out_converted.sdf0.43352956904344025114.10399999999998[-5.288, -5.189, -5.113, -5.009, -4.981, -4.976, -4.9, -4.588, -4.546, -4.545, -4.533, -4.506, -4.429, -4.401, -4.342, -4.292, -4.256, -4.254, -4.187, -4.067]
1250CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1C15493_out_converted.sdf0.5295731957656133300.44200000000006[-6.696, -6.422, -6.392, -6.37, -6.352, -6.332, -6.293, -6.284, -6.28, -6.247, -6.192, -6.178, -6.153, -6.152, -6.107, -6.091, -6.077, -6.066, -6.02, -5.984]
1251Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)s1CPD-19997_out_converted.sdf0.6814629144694371262.29[-7.209, -7.048, -6.353, -6.216, -6.0, -5.882, -5.874, -5.757, -5.75, -5.69, -5.681, -5.642, -5.588, -5.588, -5.577, -5.469, -5.433, -5.35, -5.324, -5.285]
1252CCCCCCCC(=O)N[C@@H](CCO)C(=O)[O-]CPD-10805_out_converted.sdf0.5277899405927122244.31099999999998[-5.653, -5.612, -5.527, -5.523, -5.501, -5.347, -5.345, -5.315, -5.276, -5.27, -5.243, -5.148, -5.142, -5.12, -5.092, -5.056, -5.042, -5.017, -4.976, -4.914]
1253CCCCC/C=C/C/C=C\CCCCCCCC(=O)[O-]LINOLEIC_ACID_out_converted.sdf0.34552923884079817279.4439999999999[-4.972, -4.734, -4.726, -4.632, -4.62, -4.58, -4.562, -4.544, -4.469, -4.457, -4.455, -4.454, -4.411, -4.403, -4.4, -4.397, -4.386, -4.363, -4.342, -4.33]
1254CCCCC/C=C\C[C@H](/C=C/CCCCCCC(=O)[O-])OOCPD-13769_out_converted.sdf0.21455306386589879311.44199999999995[-5.533, -5.527, -5.415, -5.412, -5.382, -5.372, -5.329, -5.327, -5.312, -5.292, -5.242, -5.236, -5.206, -5.202, -5.202, -5.189, -5.186, -5.149, -5.125, -5.1]
1255C=C[C@@]1(C)C=C2[C@@H](CC1)[C@]1(C)CCCC(C)(C)[C@H]1C[C@@H]2OCPD-16627_out_converted.sdf0.6645391740351335288.47499999999997[-7.09, -6.691, -6.479, -6.476, -6.367, -6.172, -6.051, -5.899, -5.824, -5.785, -5.751, -5.688, -5.684, -5.658, -5.597, -5.582, -5.582, -5.574, -5.532, -5.416]
1256CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)C[C@H](O)C1CPD-14334_out_converted.sdf0.4542421550610775300.442[-6.44, -6.384, -6.368, -6.214, -5.972, -5.965, -5.963, -5.915, -5.841, -5.84, -5.759, -5.719, -5.718, -5.638, -5.631, -5.585, -5.578, -5.534, -5.533, -5.521]
1257O=C([O-])C1=C/C(=C/C=N/[C@@H](Cc2ccc(O)cc2)C(=O)[O-])C[C@@H](C(=O)[O-])N1CPD-8670_out_converted.sdf0.47279666027475215371.3250000000001[-8.438, -8.169, -8.092, -7.999, -7.923, -7.911, -7.809, -7.794, -7.769, -7.768, -7.724, -7.719, -7.717, -7.707, -7.63, -7.621, -7.613, -7.543, -7.515, -7.459]
1258C/C(=C/Cc1cc(O)c(C)c(C)c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)CDMPBQ_out_converted.sdf0.23517245450328209416.6900000000003[-6.265, -6.255, -6.145, -6.131, -6.05, -6.001, -6.0, -5.979, -5.933, -5.932, -5.904, -5.899, -5.893, -5.892, -5.892, -5.868, -5.853, -5.82, -5.818, -5.806]
1259Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]CPD-401_out_converted.sdf0.5454374201046145240.26299999999995[-5.737, -5.607, -5.504, -5.432, -5.413, -5.384, -5.37, -5.364, -5.364, -5.349, -5.332, -5.323, -5.303, -5.276, -5.254, -5.206, -5.142, -5.123, -5.093, -5.093]
1260C=C[C@@](C)(O)CCC=C(C)CCPD-8997_out_converted.sdf0.6171290071333284154.253[-5.081, -4.822, -4.729, -4.728, -4.395, -4.369, -4.34, -4.155, -4.154, -4.14, -4.112, -4.093, -4.073, -4.065, -4.046, -4.044, -4.002, -3.942, -3.931, -3.894]
1261C[C@H]1O[C@H](O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)CC1=OCPD-1078_out_converted.sdf0.23785567323916398529.2880000000002[-9.28, -8.834, -8.813, -8.769, -8.714, -8.67, -8.641, -8.564, -8.546, -8.499, -8.361, -8.348, -8.324, -8.311, -8.259, -8.228, -8.219, -8.195, -8.184, -8.018]
1262COc1cc(O)c2c(O)c3c(=O)cc(C)oc3cc2c1CPD-18242_out_converted.sdf0.6656139236614426272.256[-7.665, -7.512, -7.203, -6.959, -6.904, -6.842, -6.825, -6.82, -6.773, -6.682, -6.647, -6.634, -6.599, -6.593, -6.557, -6.444, -6.418, -6.413, -6.322, -6.189]
1263CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD0-2117_out_converted.sdf0.03926315606437192999.9080000000004[-7.474, -7.386, -7.34, -7.297, -7.25, -7.227, -7.211, -7.208, -7.195, -7.137, -7.092, -7.08, -7.08, -7.049, -7.046, -7.041, -7.019, -7.015, -6.974, -6.946]
1264C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3CPD-14504_out_converted.sdf0.06314904926213631804.8800000000006[-8.963, -8.825, -8.748, -8.506, -8.394, -8.35, -8.016, -7.833, -7.827, -7.814, -7.805, -7.761, -7.751, -7.74, -7.663, -7.654, -7.641, -7.572, -7.539, -7.538]
1265CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1CPD-16017_out_converted.sdf0.07377366089859248661.112[-7.287, -7.246, -7.121, -7.052, -7.029, -7.017, -6.969, -6.946, -6.945, -6.942, -6.926, -6.9, -6.879, -6.878, -6.873, -6.864, -6.856, -6.794, -6.783, -6.615]
1266C=CC1=C[C@@H](O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1CCPD-13924_out_converted.sdf0.722117999751644288.47499999999997[-6.805, -6.686, -6.544, -6.273, -6.168, -6.052, -5.995, -5.971, -5.965, -5.907, -5.8, -5.733, -5.685, -5.678, -5.668, -5.602, -5.569, -5.546, -5.51, -5.504]
1267C[NH+](C)CCC(=O)[O-]CPD-6142_out_converted.sdf0.43600064464849575117.148[-4.328, -4.092, -4.028, -3.97, -3.887, -3.876, -3.857, -3.753, -3.678, -3.641, -3.634, -3.583, -3.518, -3.516, -3.499, -3.496, -3.482, -3.478, -3.471, -3.449]
1268CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCPD-22033_out_converted.sdf0.06907045237779322567.9840000000003[-5.214, -5.143, -5.102, -5.067, -5.052, -5.046, -5.015, -4.999, -4.997, -4.971, -4.967, -4.963, -4.957, -4.938, -4.919, -4.878, -4.878, -4.876, -4.863, -4.763]
1269CC(=O)Nc1ccc(O)cc1CPD-7669_out_converted.sdf0.5950261967780849151.165[-5.344, -5.179, -5.151, -5.125, -5.097, -5.072, -5.037, -4.926, -4.835, -4.834, -4.72, -4.7, -4.634, -4.626, -4.613, -4.544, -4.494, -4.475, -4.473, -4.431]
1270COc1cc(/C=C/CO)ccc1OCONIFERYL-ALCOHOL_out_converted.sdf0.7389052203835136180.203[-5.67, -5.524, -5.286, -5.277, -5.246, -5.053, -5.029, -4.905, -4.823, -4.74, -4.736, -4.708, -4.688, -4.681, -4.635, -4.576, -4.568, -4.472, -4.456]
1271[NH3+]CC(=O)[O-]GLY_out_converted.sdf0.3601545398201006575.06700000000001[-3.588, -3.344, -3.336, -3.253, -3.23, -3.205, -3.201, -3.194, -3.149, -3.142, -3.139, -3.128, -3.127, -3.109, -3.068, -3.065, -3.006, -2.998, -2.946, -2.922]
1272O=C1O[C@H](CCl)[C@@H](O)[C@H]1OCPD-12672_out_converted.sdf0.3823582770068418166.56000000000003[-5.393, -5.07, -4.962, -4.928, -4.905, -4.795, -4.746, -4.687, -4.614, -4.542, -4.509, -4.483, -4.434, -4.414, -4.378, -4.377, -4.338, -4.329, -4.321, -4.232]
1273CCCCC[C@@H](O)[C@H](O)C/C=C/C/C=C/C/C=C/CCCC(=O)OC14775_out_converted.sdf0.30572275377319935338.48800000000017[-5.08, -4.909, -4.864, -4.788, -4.777, -4.758, -4.712, -4.705, -4.695, -4.673, -4.65, -4.628, -4.616, -4.592, -4.576, -4.572, -4.526, -4.517, -4.514, -4.473]
1274O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COC06222_out_converted.sdf0.21778070461176036290.16100000000006[-5.729, -5.656, -5.614, -5.609, -5.566, -5.557, -5.523, -5.481, -5.381, -5.377, -5.373, -5.355, -5.352, -5.343, -5.34, -5.329, -5.301, -5.26, -5.212, -5.179]
1275O=C(CO)C(O)(CO)COCPD-22554_out_converted.sdf0.3484008670046102150.13[-4.677, -4.676, -4.633, -4.631, -4.622, -4.594, -4.364, -4.303, -4.295, -4.243, -4.241, -4.216, -4.211, -4.178, -4.149, -4.149, -4.137, -4.062, -4.051, -4.027]
1276CC(C)[C@H](C)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12CCPD-19794_out_converted.sdf0.24265753690973682559.7420000000002[-6.289, -6.268, -6.231, -6.11, -6.109, -5.989, -5.903, -5.886, -5.818, -5.797, -5.754, -5.714, -5.697, -5.604, -5.567, -5.566, -5.554, -5.514, -5.498, -5.435]
1277C=CC/C=C/C/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-10255_out_converted.sdf0.0398576701563849995.8760000000003[-7.0, -6.951, -6.934, -6.813, -6.782, -6.713, -6.708, -6.701, -6.65, -6.624, -6.592, -6.574, -6.546, -6.522, -6.52, -6.514, -6.501, -6.483, -6.43, -6.365]
1278CCCCC/C=C\C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C/CCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OCPD-2189_out_converted.sdf0.02942071728358947751.0550000000004[-6.434, -6.309, -6.297, -6.278, -6.278, -6.271, -6.264, -6.212, -6.197, -6.195, -6.193, -6.188, -6.187, -6.159, -6.154, -6.126, -6.09, -6.067, -6.067, -6.017]
1279CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC[C@H](O)C1CPD-22107_out_converted.sdf0.05574360852024375887.6479999999998[-8.946, -8.579, -8.575, -8.544, -8.544, -8.451, -8.347, -8.29, -8.249, -8.224, -8.213, -8.196, -8.185, -8.177, -8.176, -8.127, -8.119, -8.098, -8.078, -7.955]
1280Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=OCPD-14119_out_converted.sdf0.44935211819186743182.13899999999998[-6.216, -6.131, -6.107, -6.029, -5.996, -5.804, -5.697, -5.67, -5.63, -5.585, -5.578, -5.571, -5.516, -5.476, -5.465, -5.444, -5.399, -5.393, -5.357, -5.314]
1281O=C(Cc1c[nH]c2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-1102_out_converted.sdf0.4545935601809724337.328[-8.325, -8.237, -8.134, -8.128, -8.013, -7.849, -7.78, -7.676, -7.667, -7.627, -7.622, -7.527, -7.441, -7.305, -7.304, -7.271, -7.27, -7.197, -7.159, -7.012]
1282C[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@H](O)[C@@H]1OC16635_out_converted.sdf0.5611230608997935245.20999999999998[-6.762, -6.687, -6.434, -6.406, -6.37, -6.217, -6.159, -6.158, -6.134, -6.1, -6.059, -6.007, -6.003, -5.972, -5.938, -5.934, -5.871, -5.853, -5.767, -5.761]
1283C=C(C(=O)[O-])[C@@H](C)C(=O)[O-]2CH2-3CH3-SUCC_out_converted.sdf0.4140563921401157142.10999999999999[-5.386, -5.172, -5.085, -4.923, -4.909, -4.894, -4.854, -4.785, -4.716, -4.618, -4.571, -4.553, -4.488, -4.484, -4.476, -4.396, -4.362, -4.36, -4.347, -4.244]
1284CCCCCCCC(=O)[C@@H]1C(=O)OC[C@H]1COCPD-19947_out_converted.sdf0.39953793338768073242.31499999999997[-6.091, -5.922, -5.904, -5.891, -5.871, -5.821, -5.786, -5.771, -5.758, -5.692, -5.621, -5.617, -5.422, -5.42, -5.419, -5.411, -5.41, -5.408, -5.373, -5.36]
1285CBrCPD-12221_out_converted.sdf0.393619851999038494.939[-1.779, -1.634, -1.616, -1.596, -1.584, -1.543, -1.539, -1.515, -1.51, -1.5, -1.472, -1.436, -1.422, -1.421, -1.413, -1.373, -1.347, -1.305, -1.29, -1.273]
1286O=C([O-])C/C=C/CC(=O)C(=O)[O-]CPD-786_out_converted.sdf0.3323692534138095170.11999999999998[-5.536, -5.43, -5.346, -5.101, -5.047, -5.0, -4.995, -4.992, -4.895, -4.86, -4.816, -4.807, -4.77, -4.741, -4.719, -4.715, -4.707, -4.687, -4.592, -4.566]
1287[NH3+]CCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1CPD-13023_out_converted.sdf0.45906195133500866733.871[-6.29, -6.252, -6.179, -6.111, -5.837, -5.805, -5.705, -5.671, -5.653, -5.607, -5.588, -5.578, -5.569, -5.55, -5.544, -5.449, -5.449, -5.429, -5.405, -5.383]
1288C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1OC00507_out_converted.sdf0.32621578128889733164.15699999999998[-5.412, -5.166, -5.153, -5.135, -5.02, -4.981, -4.975, -4.94, -4.832, -4.822, -4.747, -4.728, -4.721, -4.693, -4.672, -4.664, -4.639, -4.608, -4.587, -4.576]
1289CC(C)=C1C/C=C(/C)CC/C=C(\C)CC1CPD-8744_out_converted.sdf0.4768840395498856204.35699999999994[-3.994, -3.977, -3.961, -3.894, -3.826, -3.731, -3.716, -3.56, -3.523, -3.496, -3.466, -3.339, -3.283, -3.255, -3.23, -3.205, -3.167, -3.137, -3.123, -3.048]
1290Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=ODTDP-RHAMNOSE_out_converted.sdf0.19653189601572826546.3150000000002[-9.476, -9.397, -9.378, -9.17, -9.043, -8.996, -8.958, -8.939, -8.886, -8.819, -8.606, -8.601, -8.377, -8.375, -8.342, -8.339, -8.332, -8.269, -8.185, -8.027]
1291CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)[O-]CPD66-68_out_converted.sdf0.32045113230643835317.4490000000001[-5.657, -5.618, -5.344, -5.309, -5.284, -5.193, -5.179, -5.172, -5.162, -5.158, -5.138, -5.125, -5.119, -5.116, -5.038, -5.03, -5.024, -5.016, -4.998, -4.969]
1292CC[C@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](CC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@H](C)OCPD-16444_out_converted.sdf0.0323928899665239041162.4669999999999[-7.35, -6.819, -6.76, -6.649, -6.601, -6.598, -6.583, -6.565, -6.55, -6.547, -6.53, -6.525, -6.49, -6.471, -6.455, -6.454, -6.429, -6.425, -6.386, -6.382]
1293C[C@H](C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC05449_out_converted.sdf0.038586366015401011198.1700000000003[-8.986, -8.938, -8.633, -8.61, -8.604, -8.46, -8.454, -8.423, -8.336, -8.335, -8.321, -8.29, -8.273, -8.263, -8.253, -8.249, -8.242, -8.175, -8.162, -8.117]
1294O=P([O-])([O-])OC[C@H]1O[C@@](CO)(OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OCPD-535_out_converted.sdf0.38699305693356295336.082[-6.739, -6.446, -6.435, -6.369, -6.31, -6.295, -6.261, -6.254, -6.253, -6.196, -6.187, -6.169, -6.151, -6.102, -6.099, -6.095, -6.077, -6.075, -5.995, -5.995]
1295CCC(C)=OMEK_out_converted.sdf0.451050805024961872.10699999999999[-3.94, -3.79, -3.772, -3.733, -3.725, -3.606, -3.603, -3.556, -3.526, -3.392, -3.361, -3.297, -3.28, -3.258, -3.252, -3.185, -3.152, -3.122, -3.078, -3.038]
1296COc1ccc(-c2cc(=O)c3c(O)c(O)c(OC)cc3o2)cc1CPD-15632_out_converted.sdf0.7226055184713439314.293[-7.914, -7.732, -7.536, -7.176, -7.051, -6.925, -6.886, -6.747, -6.745, -6.518, -6.484, -6.411, -6.39, -6.366, -6.355, -6.339, -6.332, -6.229, -6.22, -6.22]
1297CC(C)=CCC/C(C)=C\CC/C(C)=C/C[C@@]1(C)C(=O)C(C)=C(O)C2=C1COC2=OCPD-17321_out_converted.sdf0.39799850644793794398.5430000000002[-7.538, -7.308, -7.23, -7.169, -7.093, -7.04, -7.039, -6.959, -6.901, -6.865, -6.855, -6.809, -6.802, -6.796, -6.759, -6.744, -6.7, -6.668, -6.595, -6.564]
1298CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-3945_out_converted.sdf0.5360700087385645414.67400000000026[-7.654, -7.556, -7.521, -7.401, -7.315, -7.266, -7.187, -7.184, -7.13, -6.989, -6.937, -6.86, -6.844, -6.826, -6.781, -6.74, -6.731, -6.658, -6.654, -6.538]
1299C=C(CC(=O)[O-])C(=O)[O-]ITACONATE_out_converted.sdf0.39115283854921584128.08299999999997[-5.19, -5.005, -4.955, -4.847, -4.837, -4.831, -4.772, -4.693, -4.644, -4.597, -4.591, -4.544, -4.516, -4.511, -4.47, -4.467, -4.451, -4.397, -4.349, -4.291]
1300Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1CPD-20940_out_converted.sdf0.7871395577774678250.28300000000004[-6.666, -6.589, -6.518, -6.517, -6.506, -6.492, -6.415, -6.405, -6.337, -6.279, -6.122, -6.113, -6.109, -6.026, -5.935, -5.934, -5.922, -5.908, -5.883, -5.79]
1301CCCCC/C=C/CC/C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC05279_out_converted.sdf0.02679698096307953945.8160000000004[-7.839, -7.693, -7.608, -7.59, -7.578, -7.54, -7.54, -7.535, -7.494, -7.463, -7.45, -7.397, -7.392, -7.391, -7.381, -7.37, -7.347, -7.344, -7.307, -7.232]
1302C[C@@H]([NH2+]CCS(=O)(=O)[O-])C(=O)[O-]CPD-305_out_converted.sdf0.45327680914965984196.20399999999998[-4.838, -4.836, -4.829, -4.692, -4.661, -4.659, -4.622, -4.613, -4.611, -4.594, -4.523, -4.509, -4.498, -4.494, -4.493, -4.483, -4.444, -4.417, -4.411, -4.399]
1303COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@H]2CO)ccc1OCPD-17076_out_converted.sdf0.6115049914619163356.3740000000001[-7.468, -7.406, -7.361, -7.041, -6.883, -6.777, -6.656, -6.623, -6.583, -6.567, -6.521, -6.481, -6.47, -6.408, -6.395, -6.328, -6.293, -6.243, -6.234, -6.227]
1304O=P([O-])([O-])O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OCPD-14767_out_converted.sdf0.19237057274819883420.26000000000005[-7.301, -7.289, -7.053, -7.021, -7.014, -6.961, -6.941, -6.927, -6.926, -6.924, -6.746, -6.738, -6.734, -6.716, -6.598, -6.583, -6.543, -6.429, -6.398, -6.31]
1305O[C@H]1C=CC=C(Br)[C@@H]1OC14842_out_converted.sdf0.5866867936970278191.024[-5.927, -5.625, -5.579, -5.255, -5.17, -5.02, -4.99, -4.896, -4.809, -4.545, -4.506, -4.388, -4.298, -4.29, -4.269, -4.251, -4.226, -4.16, -4.137, -3.009]
1306COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1OCPD-8909_out_converted.sdf0.5453087386391281362.4220000000001[-7.167, -7.113, -6.862, -6.848, -6.847, -6.834, -6.753, -6.685, -6.666, -6.605, -6.589, -6.545, -6.537, -6.502, -6.479, -6.472, -6.454, -6.438, -6.379, -6.359]
1307Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OCPD-14880_out_converted.sdf0.15567107344445477540.2950000000003[-7.055, -7.047, -6.958, -6.93, -6.825, -6.795, -6.723, -6.697, -6.694, -6.654, -6.585, -6.566, -6.557, -6.52, -6.468, -6.323, -6.32, -6.252, -6.071, -5.929]
1308CCCCC/C=C\C/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1CPD-21815_out_converted.sdf0.07457136672108043649.101[-6.633, -6.538, -6.526, -6.491, -6.469, -6.418, -6.412, -6.326, -6.31, -6.306, -6.246, -6.243, -6.236, -6.222, -6.211, -6.203, -6.174, -6.169, -6.153, -6.144]
1309CC(=O)NCCC[NH3+]CPD-21068_out_converted.sdf0.44599585439242617117.17200000000001[-4.865, -4.259, -4.249, -4.154, -4.063, -3.977, -3.932, -3.843, -3.792, -3.778, -3.721, -3.662, -3.644, -3.644, -3.619, -3.6, -3.566, -3.558, -3.46, -3.453]
1310NC(=O)CCCC[C@@H]1CCSS1LIPOAMIDE_out_converted.sdf0.5524286597794313205.348[-4.888, -4.82, -4.773, -4.72, -4.717, -4.694, -4.688, -4.639, -4.615, -4.524, -4.418, -4.413, -4.359, -4.333, -4.32, -4.301, -4.293, -4.25, -4.225, -4.159]
1311[NH3+][C@H](C(=O)[O-])[C@H](O)COCPD0-2189_out_converted.sdf0.3634669715187387135.119[-4.606, -4.478, -4.334, -4.315, -4.286, -4.284, -4.282, -4.273, -4.249, -4.237, -4.234, -4.178, -4.148, -4.14, -4.139, -4.075, -4.062, -4.054, -4.045, -4.032]
1312COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(OC)cc32)cc1OCCPD-15798_out_converted.sdf0.8721676617988184344.4310000000001[-6.976, -6.868, -6.751, -6.614, -6.611, -6.593, -6.513, -6.492, -6.427, -6.35, -6.315, -6.282, -6.28, -6.192, -6.189, -6.13, -6.116, -6.094, -6.092, -6.027]
1313ONc1cccc(O)c13-HYDROXYAMINOPHENOL_out_converted.sdf0.4940091559065577125.12699999999997[-6.562, -6.465, -6.361, -6.184, -6.091, -6.024, -5.858, -5.83, -5.769, -5.756, -5.704, -5.597, -5.148, -5.069, -4.927, -4.911, -4.889, -4.877, -4.666, -4.653]
1314CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]PENICILLIN-G_out_converted.sdf0.7523458257698715333.38900000000007[-7.764, -7.326, -7.13, -7.096, -7.073, -7.065, -6.966, -6.946, -6.943, -6.84, -6.792, -6.638, -6.498, -6.397, -6.383, -6.369, -6.311, -6.301, -6.224, -6.202]
1315CC(=O)[C@]12N/C(=C/C3=NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@@]3(C)N=C(CC4=NC1=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]CPD-662_out_converted.sdf0.11191002198243367914.8739999999998[-6.117, -6.001, -5.872, -5.777, -5.753, -5.591, -5.483, -5.479, -5.454, -5.437, -5.433, -5.408, -5.372, -5.351, -5.292, -5.288, -5.153, -5.151, -5.094, -5.012]
1316Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1CPD-3708_out_converted.sdf0.38704670523942886361.20700000000005[-7.407, -7.341, -7.227, -7.218, -7.07, -6.892, -6.699, -6.659, -6.659, -6.652, -6.646, -6.641, -6.604, -6.565, -6.561, -6.559, -6.474, -6.448, -6.445, -6.429]
1317C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(=O)cc-4oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OCPD-15002_out_converted.sdf0.09265760283590561756.6630000000007[-9.151, -9.106, -8.963, -8.937, -8.932, -8.926, -8.913, -8.886, -8.886, -8.806, -8.772, -8.702, -8.673, -8.641, -8.606, -8.598, -8.532, -8.511, -8.438, -8.369]
1318O=C(O)N1CCC(N2CCCCC2)CC1C16836_out_converted.sdf0.7179057225282691212.29299999999992[-6.198, -6.165, -5.968, -5.948, -5.853, -5.712, -5.711, -5.675, -5.675, -5.62, -5.601, -5.592, -5.554, -5.547, -5.508, -5.433, -5.38, -5.374, -5.194, -5.176]
1319CC/C=C\CC/C=C/C=OCPD-21295_out_converted.sdf0.24672536421663127138.20999999999998[-5.449, -5.22, -5.008, -4.988, -4.821, -4.487, -4.419, -4.411, -4.347, -4.317, -4.316, -4.276, -4.252, -4.239, -4.187, -4.184, -4.155, -4.147, -4.126, -4.018]
1320C[C@@](CO)(OP(=O)([O-])[O-])[C@H](O)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET_out_converted.sdf0.1322483603291276597.2560000000004[-8.525, -8.399, -8.047, -7.661, -7.638, -7.579, -7.541, -7.531, -7.496, -7.473, -7.463, -7.46, -7.458, -7.414, -7.383, -7.366, -7.361, -7.318, -7.317, -7.212]
1321CCCC/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-14729_out_converted.sdf0.04441342774615987887.692[-7.962, -7.821, -7.819, -7.781, -7.77, -7.762, -7.697, -7.673, -7.645, -7.579, -7.542, -7.528, -7.525, -7.485, -7.457, -7.413, -7.378, -7.359, -7.344, -7.321]
1322COc1cc(/C=C\C(=O)N(CCCCNC(=O)/C=C/c2cc(O)c(O)c(OC)c2)CCCNC(=O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1OCPD-11667_out_converted.sdf0.053552192944251696721.7600000000003[-8.665, -8.446, -8.373, -8.322, -8.26, -8.221, -8.22, -8.208, -8.198, -8.129, -8.125, -8.066, -8.06, -8.04, -8.021, -8.004, -7.977, -7.953, -7.913, -7.904]
1323CCCCC/C=C/C(=O)N(O)CCCNC(=O)C[C@@](O)(CC(=O)[O-])C(=O)[O-]CPD-21026_out_converted.sdf0.13132749695288737386.4010000000001[-6.434, -6.387, -6.342, -6.303, -6.245, -6.234, -6.218, -6.186, -6.139, -6.117, -6.106, -6.031, -6.002, -5.974, -5.97, -5.949, -5.939, -5.931, -5.912, -5.837]
1324O=P([O-])([O-])OC[C@H](O)COGlycerol-1-phosphate_out_converted.sdf0.4398756749125804170.057[-4.968, -4.839, -4.817, -4.733, -4.692, -4.648, -4.586, -4.575, -4.574, -4.546, -4.531, -4.521, -4.465, -4.454, -4.426, -4.417, -4.357, -4.351, -4.33, -4.322]
1325CCCCCCCCCCCCCCC[C@H](O)[C@@H]([NH3+])COCPD-13613_out_converted.sdf0.3823314677825661302.52299999999997[-5.521, -5.519, -5.503, -5.475, -5.424, -5.381, -5.359, -5.353, -5.344, -5.337, -5.315, -5.28, -5.254, -5.24, -5.197, -5.184, -5.174, -5.165, -5.131, -5.123]
1326O=C([O-])C(=O)C[C@H](O)[C@H](O)CO2-DEHYDRO-3-DEOXY-D-GLUCONATE_out_converted.sdf0.3733987640349728177.13199999999998[-5.503, -5.25, -5.192, -5.1, -5.07, -4.942, -4.915, -4.89, -4.873, -4.872, -4.86, -4.829, -4.824, -4.784, -4.772, -4.745, -4.736, -4.731, -4.664, -4.663]
1327CS(=O)(=O)[O-]CPD-3746_out_converted.sdf0.368507826677375195.099[-3.434, -3.405, -3.343, -3.332, -3.323, -3.298, -3.244, -3.226, -3.196, -3.153, -3.144, -3.116, -3.107, -3.102, -3.09, -3.079, -2.989, -2.986, -2.977, -2.886]
1328CC(C)=CCC/C(C)=C\CC/C(C)=C/C[C@@H](O)/C=C(/C)CC/C=C(\C)CCC=C(C)CCPD-18508_out_converted.sdf0.2583458522401318426.7290000000003[-5.648, -5.511, -5.362, -5.317, -5.278, -5.263, -5.254, -5.249, -5.249, -5.239, -5.225, -5.182, -5.18, -5.171, -5.149, -5.145, -5.139, -5.11, -5.072, -5.063]
1329C=C[C@H]1[C@H](O)OC=C(C(=O)OC)[C@H]1C[C@@H]1NCCc2cc(OC)c(O)cc21C21583_out_converted.sdf0.5332751432603625375.4210000000001[-7.536, -7.318, -7.203, -7.168, -6.98, -6.944, -6.805, -6.787, -6.678, -6.675, -6.576, -6.553, -6.553, -6.538, -6.505, -6.501, -6.362, -6.27, -6.269, -6.231]
1330O=C([O-])c1ccc(C(=O)[O-])o1CPD-14105_out_converted.sdf0.4909635386953241154.07699999999997[-5.826, -5.822, -5.679, -5.673, -5.211, -5.144, -5.14, -5.127, -5.081, -5.059, -5.036, -5.025, -4.961, -4.858, -4.772, -4.767, -4.748, -4.723, -4.666, -4.64]
1331C[C@@H](CO)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-18643_out_converted.sdf0.5108443788397231418.6620000000003[-6.997, -6.94, -6.851, -6.817, -6.782, -6.779, -6.771, -6.692, -6.596, -6.506, -6.456, -6.438, -6.383, -6.347, -6.306, -6.263, -6.24, -6.238, -6.182, -6.12]
1332Cc1ncc(C[n+]2c([C@@H](O)CCC(=O)O)sc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1C05381_out_converted.sdf0.16551750618761998527.4090000000001[-7.6, -7.568, -7.456, -7.357, -7.302, -7.258, -7.205, -7.175, -7.158, -7.156, -7.051, -7.046, -6.977, -6.965, -6.953, -6.885, -6.884, -6.832, -6.826, -6.786]
1333Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1CPD-83_out_converted.sdf0.6923408487340212228.247[-7.043, -7.003, -6.956, -6.923, -6.847, -6.835, -6.83, -6.806, -6.8, -6.786, -6.75, -6.689, -6.651, -6.581, -6.574, -6.547, -6.532, -6.519, -6.322, -6.277]
1334Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)cc1CODEOXY-OH-METHYLCYTIDINE-TRIPHOSPHATE_out_converted.sdf0.27467746378674673493.1510000000002[-7.969, -7.769, -7.766, -7.579, -7.565, -7.436, -7.425, -7.414, -7.394, -7.387, -7.344, -7.309, -7.302, -7.285, -7.277, -7.242, -7.176, -7.168, -7.109, -7.073]
1335O=CCc1ccccc1PHENYLACETALDEHYDE_out_converted.sdf0.5393954805413781120.15099999999995[-6.311, -6.282, -6.192, -4.964, -4.89, -4.873, -4.826, -4.797, -4.755, -4.727, -4.681, -4.513, -4.47, -4.412, -4.384, -4.282, -4.221, -4.185, -4.136, -4.107]
1336CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15660_out_converted.sdf0.04897664375622032863.6260000000001[-8.267, -8.238, -8.232, -8.121, -8.088, -8.061, -7.953, -7.904, -7.876, -7.851, -7.849, -7.842, -7.776, -7.771, -7.745, -7.744, -7.734, -7.723, -7.712, -7.712]
1337C/C(C(=O)[O-])=C(\C)C(=O)[O-]DIMETHYLMAL-CPD_out_converted.sdf0.41045649590326294142.10999999999999[-5.193, -5.164, -5.112, -5.098, -5.087, -5.0, -4.965, -4.963, -4.954, -4.919, -4.898, -4.88, -4.694, -4.681, -4.641, -4.599, -4.59, -4.566, -4.491, -4.488]
1338COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1OCCPD-14936_out_converted.sdf0.6495944582933125360.3180000000001[-7.571, -7.405, -6.806, -6.8, -6.707, -6.703, -6.648, -6.62, -6.465, -6.464, -6.461, -6.384, -6.347, -6.327, -6.297, -6.148, -6.116, -6.104, -6.102, -6.098]
1339CC/C=C/C[C@@H](O)/C=C/C=C\C/C=C\C=C/[C@H](C/C=C/CCC(=O)[O-])OOCPD66-74_out_converted.sdf0.19730804741640057375.4850000000002[-5.508, -5.457, -5.401, -5.337, -5.325, -5.304, -5.268, -5.246, -5.245, -5.233, -5.203, -5.186, -5.17, -5.105, -5.066, -5.052, -4.964, -4.959, -4.94, -4.889]
1340O=c1[nH]c2c(c(=O)[nH]1)N=CCN2CPD-16458_out_converted.sdf0.47049080152291166.14000000000001[-5.832, -5.809, -5.616, -5.544, -5.501, -5.434, -5.276, -5.26, -5.257, -5.221, -5.192, -5.178, -5.162, -5.152, -5.104, -5.075, -4.956, -4.95, -4.907]
1341C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]([NH+]=C(N)N)[C@@H](O)[C@@H]3[NH+]=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OCPD-529_out_converted.sdf0.042228833776749804662.5670000000005[-7.61, -7.565, -7.447, -7.412, -7.374, -7.362, -7.287, -7.197, -7.081, -7.073, -7.019, -6.802, -6.789, -6.748, -6.738, -6.683, -6.673, -6.577, -6.573, -6.504]
1342CC(C)[C@@H](C(=O)[O-])N(O)OCPD-4863_out_converted.sdf0.49310263364827633148.138[-5.373, -5.054, -5.013, -4.983, -4.894, -4.857, -4.832, -4.628, -4.605, -4.563, -4.558, -4.527, -4.492, -4.484, -4.46, -4.415, -4.409, -4.386, -4.372, -4.346]
1343CC1=C2C=C(C(C)C)CC[C@@]2(C)CCC1CPD-8758_out_converted.sdf0.5713976895933106204.35699999999994[-6.31, -6.248, -6.139, -5.807, -5.653, -5.626, -5.595, -5.531, -5.523, -5.497, -5.494, -5.423, -5.4, -5.389, -5.383, -5.309, -5.299, -5.269, -5.187, -5.105]
1344CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H](CO)O[C@@H]1OCPD-13516_out_converted.sdf0.22539146445383867383.3740000000001[-7.355, -7.282, -7.152, -7.101, -7.09, -7.09, -7.014, -6.929, -6.845, -6.844, -6.842, -6.772, -6.743, -6.737, -6.73, -6.608, -6.576, -6.573, -6.538]
1345OC[C@H](O)c1ccc(O)c(O)c1CPD-11878_out_converted.sdf0.47521104175517864170.164[-6.243, -6.14, -5.931, -5.924, -5.688, -5.663, -5.654, -5.643, -5.527, -5.506, -5.358, -5.3, -5.268, -5.246, -5.244, -5.2, -5.162, -5.156, -4.973, -4.939]
1346CC(=O)N[C@@H](CCC[NH3+])C(=O)[O-]N-ALPHA-ACETYLORNITHINE_out_converted.sdf0.47297990736374856174.2[-4.92, -4.596, -4.557, -4.5, -4.498, -4.495, -4.481, -4.401, -4.336, -4.32, -4.304, -4.267, -4.264, -4.252, -4.233, -4.221, -4.161, -4.159, -4.155, -4.118]
1347CC(C)=CCC/C(C)=C/C=C/[C@@H](C)[C@@]1(C)CCC2=C1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21CCPD-21323_out_converted.sdf0.3307526512186949440.7120000000003[-7.3, -7.253, -7.061, -7.029, -6.955, -6.912, -6.902, -6.862, -6.862, -6.852, -6.843, -6.807, -6.77, -6.711, -6.708, -6.706, -6.705, -6.669, -6.665, -6.626]
1348O=CNCc1ccccc1CPD-7268_out_converted.sdf0.6136620972835577135.16599999999997[-6.109, -5.376, -5.234, -5.029, -5.021, -4.916, -4.8, -4.785, -4.754, -4.743, -4.734, -4.69, -4.68, -4.676, -4.663, -4.647, -4.549, -4.496, -4.409]
1349O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1UMP_out_converted.sdf0.4658768727043418322.166[-7.491, -7.421, -7.356, -7.242, -7.193, -7.073, -7.03, -7.016, -6.927, -6.886, -6.864, -6.842, -6.777, -6.69, -6.602, -6.594, -6.587, -6.573, -6.546, -6.516]
1350CCCCCCCC/C=C\CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-19168_out_converted.sdf0.032730786988123671015.9070000000004[-7.48, -7.474, -7.463, -7.439, -7.379, -7.338, -7.298, -7.296, -7.29, -7.28, -7.271, -7.265, -7.258, -7.242, -7.202, -7.202, -7.173, -7.109, -7.098, -7.082]
1351CC(=O)CCC(=O)[O-]CPD-16942_out_converted.sdf0.4788610677433598115.10799999999999[-4.849, -4.622, -4.523, -4.477, -4.392, -4.31, -4.286, -4.262, -4.238, -4.227, -4.225, -4.209, -4.198, -4.112, -4.106, -4.101, -4.068, -4.03, -3.966, -3.96]
1352CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C\c1ccc(O)c(O)c1CAFFEOYL-COA_out_converted.sdf0.02465516649901482925.653[-9.198, -8.783, -8.697, -8.638, -8.564, -8.563, -8.553, -8.515, -8.5, -8.454, -8.418, -8.371, -8.371, -8.357, -8.291, -8.288, -8.264, -8.243, -8.214, -8.189]
1353C[NH+](C)Cc1c[nH]c2ccccc12CPD-8915_out_converted.sdf0.6735719980882986175.255[-5.818, -5.322, -5.297, -5.259, -5.136, -5.033, -4.871, -4.837, -4.824, -4.79, -4.776, -4.725, -4.645, -4.628, -4.623, -4.599, -4.585, -4.579, -4.524, -4.46]
1354CC/C=C\C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C/CC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OCPD-8168_out_converted.sdf0.029053748254142826775.0770000000005[-6.337, -6.332, -6.283, -6.255, -6.219, -6.218, -6.209, -6.206, -6.141, -6.12, -6.096, -6.093, -6.085, -6.085, -6.058, -6.047, -6.046, -6.043, -6.033, -6.032]
1355CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12CCPD-21809_out_converted.sdf0.4096324405325151395.5410000000003[-8.237, -7.204, -7.171, -6.932, -6.911, -6.839, -6.775, -6.624, -6.547, -6.546, -6.545, -6.537, -6.508, -6.429, -6.422, -6.392, -6.319, -6.297, -6.287, -6.216]
1356CCC/C(C)=C/C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]CPD-21074_out_converted.sdf0.5545256265218594255.29399999999993[-6.353, -6.033, -5.996, -5.927, -5.917, -5.876, -5.849, -5.83, -5.819, -5.803, -5.689, -5.678, -5.678, -5.629, -5.604, -5.565, -5.479, -5.475, -5.388, -5.364]
1357CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1OCPD-12124_out_converted.sdf0.14380537647786798582.9130000000005[-6.792, -6.647, -6.615, -6.564, -6.514, -6.478, -6.464, -6.46, -6.436, -6.395, -6.384, -6.361, -6.36, -6.352, -6.349, -6.333, -6.325, -6.316, -6.296, -6.231]
1358CS(C)(=O)=OCPD-10437_out_converted.sdf0.411301211788555594.13499999999999[-3.055, -3.052, -3.026, -3.019, -3.014, -2.99, -2.98, -2.971, -2.966, -2.909, -2.849, -2.711, -2.695, -2.685, -2.664, -2.662, -2.66, -2.6, -2.586, -2.577]
1359N[C@@H](CCOP(=O)(O)O)C(=O)OC05702_out_converted.sdf0.41300411909155504199.09900000000002[-5.251, -5.182, -5.174, -5.025, -4.951, -4.907, -4.867, -4.785, -4.765, -4.743, -4.739, -4.726, -4.725, -4.718, -4.69, -4.67, -4.606, -4.602, -4.573, -4.55]
1360COc1cc([C@H]2Oc3cc(O)cc([O-])c3C(=O)[C@@H]2O)ccc1OCPD-21289_out_converted.sdf0.7510568266484579317.273[-7.365, -7.352, -7.274, -7.258, -7.171, -7.071, -7.029, -7.014, -6.99, -6.97, -6.853, -6.706, -6.685, -6.658, -6.616, -6.57, -6.545, -6.513, -6.489, -6.449]
1361C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1OCPD1F-461_out_converted.sdf0.38410245658234926431.37300000000016[-8.189, -8.105, -8.06, -8.0, -7.961, -7.88, -7.839, -7.835, -7.804, -7.759, -7.746, -7.702, -7.627, -7.619, -7.574, -7.514, -7.491, -7.394, -7.307, -7.236]
1362CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=O)C(C)(C)CCC1CPD-13368_out_converted.sdf0.24004116441711967376.58400000000023[-5.716, -5.597, -5.556, -5.471, -5.45, -5.409, -5.228, -5.213, -5.157, -5.106, -5.088, -5.083, -5.073, -5.046, -5.008, -4.996, -4.98, -4.972, -4.957, -4.917]
1363NCCc1c[nH]c2cccc(O)c12C21762_out_converted.sdf0.6468452624532928176.21899999999997[-6.077, -5.853, -5.833, -5.717, -5.699, -5.621, -5.615, -5.612, -5.594, -5.583, -5.516, -5.48, -5.464, -5.307, -5.292, -5.109, -5.092, -5.063, -4.931]
1364O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1OCPD-17024_out_converted.sdf0.7356306647794457272.08700000000005[-6.546, -6.471, -6.217, -6.132, -6.121, -6.088, -6.021, -6.002, -5.995, -5.984, -5.96, -5.949, -5.948, -5.947, -5.929, -5.9, -5.844, -5.834, -5.788, -5.778]
1365O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1DUTP_out_converted.sdf0.34772754741080386464.10900000000015[-8.488, -8.467, -8.387, -8.196, -8.065, -8.014, -7.922, -7.891, -7.876, -7.862, -7.775, -7.77, -7.736, -7.685, -7.573, -7.551, -7.541, -7.437, -7.379, -7.351]
1366O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OCPD-14735_out_converted.sdf0.2807947121029375416.4230000000001[-8.189, -8.049, -7.985, -7.899, -7.77, -7.721, -7.664, -7.662, -7.655, -7.644, -7.632, -7.597, -7.594, -7.35, -7.211, -7.171, -7.118, -7.077, -7.0, -6.884]
1367O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]D-GLUCARATE_out_converted.sdf0.34664376461797985208.12199999999999[-5.296, -5.296, -5.281, -5.272, -5.211, -5.177, -5.12, -5.1, -5.071, -5.058, -5.056, -5.046, -4.962, -4.956, -4.95, -4.937, -4.895, -4.801, -4.777, -4.774]
1368CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1CPD-16741_out_converted.sdf0.5814021630459779421.62500000000017[-8.345, -8.051, -8.043, -8.04, -7.991, -7.474, -7.417, -7.323, -7.294, -7.223, -7.186, -7.182, -7.173, -7.135, -7.094, -7.088, -7.082, -7.059, -7.034]
1369CSCCCCC/C(=N\O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]CPD-12397_out_converted.sdf0.14434529541778438337.46700000000016[-5.438, -5.371, -5.305, -5.281, -5.254, -5.252, -5.217, -5.216, -5.153, -5.145, -5.093, -5.082, -5.059, -5.048, -5.041, -5.04, -5.036, -5.019, -5.01, -4.986]
1370O=C([O-])c1cc(O)c2cccc(O)c2n1XANTHURENATE_out_converted.sdf0.6819372549998809204.16099999999997[-7.103, -6.859, -6.644, -6.402, -6.31, -6.161, -6.122, -6.104, -6.075, -6.068, -5.992, -5.917, -5.878, -5.876, -5.845, -5.748, -5.735, -5.608, -5.598, -5.597]
1371NC(=O)c1cnccn1PYRAZINAMIDE_out_converted.sdf0.5507568071868295123.11499999999998[-5.302, -5.24, -5.132, -5.009, -4.843, -4.838, -4.725, -4.608, -4.595, -4.573, -4.433, -4.397, -4.366, -4.351, -4.254, -4.225, -4.223, -4.172, -4.165, -4.103]
1372C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1CPD-4754_out_converted.sdf0.5027554458115027272.47599999999994[-7.088, -6.926, -6.07, -6.006, -5.897, -5.865, -5.765, -5.758, -5.709, -5.685, -5.677, -5.659, -5.614, -5.611, -5.578, -5.525, -5.517, -5.482, -5.477, -5.362]
1373C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC05485_out_converted.sdf0.7611702578214692332.4840000000001[-7.301, -7.08, -6.735, -6.622, -6.57, -6.396, -6.355, -6.337, -6.328, -6.241, -6.219, -6.208, -6.202, -6.086, -6.047, -5.987, -5.968, -5.949, -5.891, -5.882]
1374C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1OCPD-8012_out_converted.sdf0.15357222557362782594.5220000000005[-8.824, -8.645, -8.593, -8.581, -8.569, -8.524, -8.5, -8.487, -8.335, -8.214, -8.195, -8.182, -8.121, -8.107, -7.987, -7.97, -7.904, -7.783, -7.749, -7.742]
1375C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21C22147_out_converted.sdf0.5434700333250064445.47900000000016[-10.341, -10.069, -9.47, -9.224, -9.164, -8.921, -8.708, -8.673, -8.505, -8.385, -8.362, -8.269, -7.917, -7.885, -7.882, -7.765, -7.691, -7.617, -7.564]
1376COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2CPD-14601_out_converted.sdf0.6287376853936307319.333[-7.258, -7.252, -7.231, -7.09, -6.923, -6.787, -6.782, -6.626, -6.616, -6.598, -6.496, -6.457, -6.452, -6.404, -6.383, -6.377, -6.361, -6.353, -6.348, -6.221]
1377Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@+](CC[C@H]([NH3+])C(=O)[O-])CC(=O)[O-])[C@@H](O)[C@H]1OCPD-15403_out_converted.sdf0.2672010229780519442.4540000000002[-8.263, -8.095, -7.889, -7.801, -7.784, -7.568, -7.472, -7.469, -7.454, -7.438, -7.412, -7.383, -7.36, -7.352, -7.328, -7.312, -7.301, -7.289, -7.268, -7.226]
1378CC1=C[C@@H]2[C@@H](CC1)C(C)=CC[C@H]2C(C)CCPD-8788_out_converted.sdf0.5483417415124203204.357[-6.206, -5.978, -5.917, -5.905, -5.8, -5.708, -5.683, -5.679, -5.523, -5.411, -5.382, -5.313, -5.258, -5.211, -5.179, -5.171, -5.156, -5.104, -5.059, -5.042]
1379CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\OCPD-18147_out_converted.sdf0.3202848420537322182.17499999999998[-5.597, -5.466, -5.44, -5.439, -5.345, -5.175, -5.175, -5.144, -5.103, -5.06, -5.031, -5.015, -4.98, -4.972, -4.95, -4.94, -4.927, -4.915, -4.88, -4.87]
1380C=C(C)[C@H]1CCC(C)=C[C@@H]1OCPD-263_out_converted.sdf0.5714094454139362152.237[-6.93, -5.712, -5.409, -5.359, -5.312, -5.027, -4.982, -4.949, -4.914, -4.874, -4.865, -4.706, -4.676, -4.627, -4.613, -4.568, -4.562, -4.508, -4.506]
1381C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)[C@@H]1CCPD-16675_out_converted.sdf0.7898935872306525302.458[-7.292, -7.072, -6.761, -6.504, -6.453, -6.304, -6.236, -6.227, -6.216, -6.194, -6.143, -6.139, -6.13, -6.01, -5.934, -5.919, -5.907, -5.871, -5.843, -5.705]
1382O=C([O-])[C@@H]1CCC=N1L-DELTA1-PYRROLINE_5-CARBOXYLATE_out_converted.sdf0.435174661874158112.108[-4.896, -4.84, -4.751, -4.634, -4.633, -4.602, -4.446, -4.445, -4.394, -4.313, -4.309, -4.294, -4.246, -4.104, -4.037, -4.037, -4.014, -4.01, -4.002, -3.931]
1383Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1DCMP_out_converted.sdf0.5638965463819836305.183[-7.474, -7.158, -7.02, -6.976, -6.963, -6.939, -6.839, -6.828, -6.775, -6.765, -6.665, -6.643, -6.594, -6.565, -6.543, -6.473, -6.424, -6.376, -6.354, -6.2]
1384O=C([O-])c1ccc([N+](=O)[O-])cc1CPD-704_out_converted.sdf0.45537434901930274166.112[-5.709, -5.676, -5.639, -5.621, -5.568, -5.464, -5.44, -5.44, -5.366, -5.279, -5.215, -5.159, -5.06, -5.052, -5.02, -4.988, -4.775, -4.774, -4.753, -4.68]
1385CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)C[C@@]2(C)[C@]12CO2CPD-18420_out_converted.sdf0.5273982668147587338.35600000000017[-6.575, -6.574, -6.536, -6.509, -6.209, -6.181, -6.116, -6.068, -6.016, -5.977, -5.974, -5.968, -5.913, -5.875, -5.861, -5.836, -5.8, -5.726, -5.717, -5.661]
1386COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[N@H+]2CCPD-9777_out_converted.sdf0.511116611065656200.258[-5.126, -5.125, -5.088, -5.025, -5.015, -5.005, -4.992, -4.965, -4.887, -4.875, -4.83, -4.786, -4.765, -4.736, -4.732, -4.723, -4.678, -4.629, -4.626, -4.599]
1387N[C@H](CS)C(=O)OC00736_out_converted.sdf0.42438150224218973121.16099999999997[-4.01, -3.911, -3.898, -3.876, -3.835, -3.828, -3.726, -3.682, -3.669, -3.639, -3.61, -3.604, -3.595, -3.548, -3.515, -3.502, -3.46, -3.437, -3.404, -3.399]
1388O=C([O-])/C=C(/CC(=O)C(=O)[O-])C(=O)[O-]4-OXALOMESACONATE_out_converted.sdf0.3191968854056727199.09399999999997[-5.567, -5.542, -5.529, -5.52, -5.519, -5.516, -5.472, -5.458, -5.402, -5.365, -5.345, -5.334, -5.328, -5.295, -5.292, -5.283, -5.278, -5.251, -5.24, -5.194]
1389C[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)OC02225_out_converted.sdf0.452938511066544206.14999999999998[-5.237, -5.204, -5.049, -5.003, -4.974, -4.955, -4.928, -4.907, -4.82, -4.806, -4.794, -4.783, -4.771, -4.744, -4.701, -4.687, -4.684, -4.654, -4.623, -4.615]
1390CSCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]CPD-11228_out_converted.sdf0.78829611576905305.3790000000001[-7.152, -7.102, -7.011, -6.835, -6.816, -6.735, -6.719, -6.544, -6.508, -6.467, -6.456, -6.453, -6.37, -6.308, -6.276, -6.215, -6.191, -6.095, -5.972, -5.913]
1391O=C(O)C(=O)[C@H](O)COC21618_out_converted.sdf0.3876177720042891134.087[-4.894, -4.864, -4.851, -4.787, -4.724, -4.682, -4.614, -4.496, -4.482, -4.472, -4.468, -4.422, -4.405, -4.4, -4.375, -4.37, -4.347, -4.296, -4.241, -4.097]
1392O=Cc1ccc(C(=O)[O-])cc14-CARBOXYBENZALDEHYDE_out_converted.sdf0.5498073798188557149.125[-6.767, -6.677, -5.512, -5.474, -5.389, -5.375, -5.357, -5.284, -5.189, -5.106, -5.03, -4.955, -4.917, -4.908, -4.611, -4.602, -4.581, -4.55, -4.496, -4.362]
1393CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12CCPD-10503_out_converted.sdf0.6091906168727754418.66200000000026[-6.824, -6.544, -6.51, -6.493, -6.474, -6.469, -6.445, -6.441, -6.408, -6.371, -6.356, -6.349, -6.302, -6.249, -6.245, -6.23, -6.192, -6.104, -6.098, -6.046]
1394OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1OCPD-10299_out_converted.sdf0.24325846760776557342.297[-7.289, -7.182, -7.067, -7.023, -7.005, -6.985, -6.981, -6.943, -6.902, -6.863, -6.86, -6.806, -6.785, -6.761, -6.758, -6.749, -6.722, -6.699, -6.693, -6.576]
1395CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16163_out_converted.sdf0.0292279807148809921025.9460000000004[-7.704, -7.514, -7.492, -7.485, -7.47, -7.456, -7.452, -7.382, -7.364, -7.359, -7.337, -7.322, -7.286, -7.247, -7.236, -7.231, -7.198, -7.196, -7.186, -7.149]
1396NCCC(=O)c1cccc(O)c1NC05636_out_converted.sdf0.3588497698940524180.20699999999997[-6.237, -5.903, -5.591, -5.276, -5.257, -5.22, -5.108, -5.099, -5.086, -5.069, -5.052, -5.049, -5.037, -5.005, -5.001, -4.961, -4.951, -4.848, -4.804, -4.786]
1397C=C(C)[C@H]1CC[C@@H](C)OC(=O)C1CPD-10064_out_converted.sdf0.443308717865759168.23599999999996[-3.922, -3.775, -3.676, -3.664, -3.559, -3.549, -3.534, -3.515, -3.514, -3.504, -3.442, -3.43, -3.397, -3.327, -3.298, -3.257, -3.243, -3.236, -3.196, -3.154]
1398CC(C)=CCC/C(C)=C/C=C\C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C/c1c(C)ccc(C)c1CCPD-20625_out_converted.sdf0.17496224346983313532.8560000000002[-5.247, -5.197, -5.189, -5.102, -5.051, -5.031, -5.007, -4.998, -4.992, -4.967, -4.958, -4.955, -4.926, -4.924, -4.903, -4.886, -4.881, -4.876, -4.863, -4.742]
1399Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](C)C[C@H]([NH3+])[C@H]3O)O2)c(=O)[nH]c1=OCPD-13775_out_converted.sdf0.23939677082730776530.3400000000003[-9.144, -8.862, -8.736, -8.46, -8.455, -8.392, -8.331, -8.316, -8.193, -8.16, -8.081, -8.075, -8.03, -8.0, -7.922, -7.902, -7.888, -7.82, -7.817, -7.748]
1400Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1CTP_out_converted.sdf0.29499213670005686479.12400000000014[-8.085, -8.065, -7.924, -7.84, -7.767, -7.743, -7.669, -7.592, -7.581, -7.532, -7.473, -7.345, -7.318, -7.282, -7.262, -7.226, -7.13, -7.075, -6.997, -6.994]
1401CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2CPD-21897_out_converted.sdf0.12465355567279746725.8320000000002[-7.169, -7.16, -7.127, -7.06, -6.975, -6.921, -6.921, -6.878, -6.859, -6.804, -6.759, -6.757, -6.735, -6.731, -6.714, -6.673, -6.661, -6.65, -6.646, -6.631]
1402CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCHOLESTEROL_out_converted.sdf0.4883117604002477386.6640000000002[-7.442, -7.32, -6.942, -6.831, -6.829, -6.824, -6.817, -6.795, -6.775, -6.677, -6.67, -6.649, -6.574, -6.496, -6.467, -6.445, -6.436, -6.404, -6.399, -6.232]
1403C/C=C\C=C\C/C=C/CCCCCCCc1cccc(O)c1OCPD-12620_out_converted.sdf0.22546555200396357314.469[-5.97, -5.811, -5.661, -5.658, -5.602, -5.581, -5.528, -5.47, -5.433, -5.405, -5.382, -5.344, -5.336, -5.274, -5.269, -5.242, -5.236, -5.176, -5.16, -5.138]
1404COc1cccc(C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c1OCPD-21770_out_converted.sdf0.1904731978950498532.8530000000005[-5.615, -5.546, -5.535, -5.492, -5.442, -5.44, -5.429, -5.423, -5.421, -5.407, -5.398, -5.374, -5.357, -5.335, -5.32, -5.286, -5.261, -5.232, -5.226, -5.206]
1405O=C1C[C@@](O)(c2ccccc2)Oc2cc(O)cc([O-])c21CPD-15080_out_converted.sdf0.8149688152858455271.248[-7.649, -7.513, -7.29, -7.18, -7.153, -7.135, -7.059, -7.031, -7.02, -7.018, -7.006, -6.959, -6.888, -6.773, -6.751, -6.732, -6.717, -6.625, -6.603, -6.538]
1406O=C(O)c1[nH]c(=O)ccc1[O-]CPD-22506_out_converted.sdf0.5503052612151125154.10099999999997[-5.677, -5.476, -5.308, -5.301, -5.299, -5.22, -5.174, -5.141, -5.13, -5.121, -5.1, -5.1, -5.1, -5.096, -5.024, -5.021, -4.995, -4.887, -4.782, -4.767]
1407COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c(OC)c2)ccc1OCPD-17593_out_converted.sdf0.704411319044859388.4160000000001[-7.795, -7.752, -7.736, -7.708, -7.7, -7.62, -7.589, -7.553, -7.502, -7.483, -7.471, -7.443, -7.427, -7.404, -7.372, -7.249, -7.236, -7.137, -7.082, -7.077]
1408O=c1ccn([C@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1C00935_out_converted.sdf0.1463744890905623536.2760000000002[-9.311, -8.981, -8.976, -8.904, -8.87, -8.831, -8.789, -8.754, -8.751, -8.698, -8.669, -8.641, -8.587, -8.574, -8.569, -8.544, -8.494, -8.492, -8.474, -8.406]
1409CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-14282_out_converted.sdf0.0347830219867698441112.124[-6.592, -6.497, -6.454, -6.439, -6.348, -6.337, -6.269, -6.266, -6.261, -6.226, -6.149, -6.146, -6.142, -6.139, -6.133, -6.129, -6.128, -6.087, -6.024, -6.021]
1410CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)o1S-5-HYDROXY-2-FUROYL-COA_out_converted.sdf0.04793695734669181873.577[-9.074, -9.066, -8.94, -8.841, -8.806, -8.725, -8.721, -8.698, -8.661, -8.65, -8.557, -8.519, -8.493, -8.461, -8.38, -8.38, -8.36, -8.354, -8.276, -8.212]
1411COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1OCPD-9693_out_converted.sdf0.16301519648172436636.5590000000007[-8.638, -8.385, -8.358, -8.278, -8.224, -8.191, -8.177, -8.148, -8.115, -8.113, -8.095, -8.091, -8.02, -7.994, -7.933, -7.908, -7.861, -7.815, -7.815, -7.802]
1412C[C@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5CC[C@]43C)[C@@]2(C)C1CPD-14518_out_converted.sdf0.4313397541184408442.7720000000003[-7.53, -7.461, -7.46, -7.446, -7.433, -7.384, -7.294, -7.253, -7.199, -7.188, -7.145, -7.027, -6.966, -6.961, -6.903, -6.897, -6.862, -6.842, -6.822, -6.806]
1413O=C1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@@H]1O3-KETOLACTOSE_out_converted.sdf0.25915134221747543340.28100000000006[-7.148, -6.937, -6.914, -6.902, -6.899, -6.864, -6.833, -6.832, -6.825, -6.818, -6.704, -6.699, -6.676, -6.664, -6.655, -6.651, -6.591, -6.559, -6.508, -6.466]
1414COC1=C(NCC(=O)[O-])C[C@@](O)(CO)CC1=OCPD-18777_out_converted.sdf0.4800372597960398244.22299999999996[-5.649, -5.563, -5.49, -5.474, -5.462, -5.456, -5.424, -5.377, -5.354, -5.321, -5.312, -5.305, -5.299, -5.283, -5.239, -5.184, -5.183, -5.168, -5.139, -5.107]
1415O=C([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1CPD-453_out_converted.sdf0.4682546678560381299.255[-7.355, -7.215, -7.186, -7.157, -6.828, -6.803, -6.799, -6.798, -6.624, -6.545, -6.478, -6.459, -6.431, -6.406, -6.403, -6.38, -6.371, -6.302, -6.202, -6.14]
1416CCCCC/C=C/C/C=C\C[C@H]1O[C@@H]1C/C=C\CCCC(=O)OC14769_out_converted.sdf0.26370014602998193320.47300000000007[-5.576, -5.439, -5.388, -5.297, -5.2, -5.177, -5.079, -5.056, -5.046, -5.006, -4.986, -4.97, -4.969, -4.966, -4.954, -4.945, -4.942, -4.845, -4.842, -4.823]
1417O=C1O[C@@H]([C@@H](O)C(=O)[O-])[C@H](O)[C@H]1OCPD-16522_out_converted.sdf0.37689623347663836191.115[-5.588, -5.499, -5.431, -5.277, -5.23, -5.207, -5.182, -5.175, -5.135, -5.128, -5.104, -5.079, -5.043, -5.036, -5.032, -5.029, -5.009, -4.984, -4.983, -4.897]
1418C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-13691_out_converted.sdf0.070448652050214131160.1239999999996[-8.631, -8.58, -8.571, -8.395, -8.381, -8.343, -8.313, -8.242, -8.231, -8.225, -8.141, -8.121, -8.119, -8.051, -8.043, -8.029, -8.027, -8.023, -8.011, -8.005]
1419CSCCCCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]CPDQT-38_out_converted.sdf0.49248731462151457248.3[-5.062, -5.051, -4.946, -4.935, -4.932, -4.894, -4.875, -4.869, -4.843, -4.842, -4.828, -4.76, -4.712, -4.673, -4.67, -4.667, -4.641, -4.637, -4.581, -4.566]
1420O=C([O-])CCCC(=O)[O-]GLUTARATE_out_converted.sdf0.42662572407384114130.099[-5.1, -4.91, -4.869, -4.868, -4.594, -4.567, -4.468, -4.459, -4.394, -4.362, -4.354, -4.213, -4.181, -4.141, -4.125, -4.107, -4.094, -4.088, -4.064, -4.038]
1421CC(C)C1=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@@H](CO)/C3=C\[C@@]2(C)CC1CPD-16838_out_converted.sdf0.7545484029441477304.47400000000005[-5.572, -5.21, -5.137, -4.99, -4.907, -4.888, -4.824, -4.774, -4.754, -4.734, -4.687, -4.677, -4.617, -4.576, -4.514, -4.454, -4.379, -4.246, -4.07, -4.064]
1422CC(C)(C)OCPD-19012_out_converted.sdf0.449827656748477674.12299999999999[-3.627, -3.34, -3.265, -3.241, -3.106, -3.099, -3.096, -3.081, -3.048, -3.041, -3.032, -2.975, -2.918, -2.848, -2.839, -2.826, -2.811, -2.786, -2.777, -2.776]
1423CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-12493_out_converted.sdf0.522215433249834418.70600000000024[-7.596, -7.165, -7.135, -6.962, -6.874, -6.862, -6.817, -6.801, -6.766, -6.753, -6.753, -6.739, -6.718, -6.692, -6.686, -6.665, -6.663, -6.653, -6.599]
1424Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](CCO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1CPD-17411_out_converted.sdf0.11519951909728146617.3540000000003[-9.245, -8.886, -8.837, -8.663, -8.595, -8.544, -8.537, -8.442, -8.426, -8.281, -8.261, -8.236, -8.15, -8.141, -8.133, -8.078, -8.052, -8.007, -7.994, -7.926]
1425C=C[C@@]1(C)C=C2[C@@H](CC1)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]2OCPD-16613_out_converted.sdf0.7336046800524272302.45799999999997[-7.252, -6.981, -6.814, -6.506, -6.355, -6.306, -6.179, -6.121, -6.098, -6.056, -6.053, -6.037, -5.964, -5.897, -5.897, -5.815, -5.808, -5.799, -5.769, -5.728]
1426CCCCCCCC/C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-14300_out_converted.sdf0.028228851426754391069.999[-7.171, -7.091, -6.855, -6.797, -6.742, -6.742, -6.672, -6.66, -6.656, -6.654, -6.652, -6.614, -6.605, -6.599, -6.597, -6.581, -6.568, -6.566, -6.543, -6.452]
1427O=C([O-])C(=O)Cc1ccc(O)cc1P-HYDROXY-PHENYLPYRUVATE_out_converted.sdf0.6193226995856074179.15099999999998[-6.064, -6.055, -5.756, -5.752, -5.704, -5.67, -5.654, -5.624, -5.598, -5.404, -5.358, -5.346, -5.329, -5.307, -5.306, -5.162, -5.136, -5.134, -5.086, -5.085]
1428O=S(=O)([O-])O/N=C(\Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE_out_converted.sdf0.09798235170313342463.4660000000001[-8.255, -8.217, -8.179, -7.932, -7.92, -7.744, -7.741, -7.739, -7.73, -7.694, -7.663, -7.597, -7.595, -7.546, -7.526, -7.476, -7.465, -7.46, -7.195, -7.176]
1429O=P([O-])([O-])O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCPD-6746_out_converted.sdf0.30359652040972535258.119[-5.979, -5.887, -5.794, -5.722, -5.712, -5.705, -5.696, -5.68, -5.667, -5.638, -5.595, -5.59, -5.586, -5.586, -5.576, -5.518, -5.495, -5.423, -5.417, -5.386]
1430C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@H]3O)O1CPD-9711_out_converted.sdf0.7465581491014313412.43800000000016[-7.483, -7.299, -7.268, -7.143, -7.046, -6.98, -6.778, -6.774, -6.732, -6.672, -6.579, -6.543, -6.521, -6.52, -6.505, -6.47, -6.414, -6.412, -6.392, -6.357]
1431O=[P@@]([O-])(O)COCPD-11729_out_converted.sdf0.4025217264575922111.01299999999999[-4.159, -4.0, -3.996, -3.961, -3.956, -3.897, -3.824, -3.804, -3.8, -3.794, -3.741, -3.686, -3.642, -3.635, -3.629, -3.604, -3.594, -3.527, -3.415, -3.336]
1432CC/C=C/C/C=C\C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCPD-8074_out_converted.sdf0.028689795358567066753.0709999999991[-6.295, -6.281, -6.271, -6.215, -6.191, -6.167, -6.161, -6.139, -6.119, -6.104, -6.101, -6.091, -6.083, -6.072, -6.057, -6.049, -5.99, -5.988, -5.979, -5.954]
1433C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1CPD-8809_out_converted.sdf0.5418461603175865204.35699999999997[-5.787, -5.779, -5.533, -5.48, -5.475, -5.343, -5.325, -5.27, -5.135, -5.037, -4.962, -4.932, -4.912, -4.824, -4.804, -4.792, -4.788, -4.68, -4.65, -4.541]
1434C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)CC22121_out_converted.sdf0.4060896663001779424.71300000000036[-7.56, -7.538, -7.253, -7.186, -7.158, -7.084, -6.996, -6.993, -6.971, -6.886, -6.877, -6.864, -6.862, -6.818, -6.741, -6.726, -6.719, -6.714, -6.677, -6.596]
1435OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1OCPD8J2-19_out_converted.sdf0.24325846760776557342.297[-6.797, -6.789, -6.768, -6.676, -6.665, -6.664, -6.604, -6.585, -6.56, -6.548, -6.536, -6.516, -6.494, -6.442, -6.422, -6.413, -6.388, -6.375, -6.342, -6.217]
1436C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)[O-])CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]CPD-6221_out_converted.sdf0.5620448412139686375.3970000000001[-8.068, -7.516, -7.38, -7.034, -6.76, -6.423, -6.41, -6.333, -6.262, -6.065, -6.041, -5.949, -5.902, -5.875, -5.864, -5.834, -5.793, -5.746, -5.683, -5.629]
1437O=C([O-])c1cccnc1C(=O)[O-]QUINOLINATE_out_converted.sdf0.49572062608730744165.10399999999996[-5.597, -5.584, -5.54, -5.532, -5.486, -5.425, -5.407, -5.364, -5.281, -5.221, -5.161, -5.157, -5.075, -5.074, -5.074, -5.016, -5.012, -4.99, -4.97, -4.915]
1438CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)C[C@@H]([NH3+])c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OCPD-12845_out_converted.sdf0.20386044248577354734.8190000000001[-6.252, -6.169, -6.036, -5.936, -5.712, -5.71, -5.544, -5.543, -5.49, -5.32, -5.314, -5.291, -5.281, -5.175, -5.154, -5.153, -5.109, -5.003, -4.772, -4.732]
1439COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc32)cc1OC21630_out_converted.sdf0.8832070509056876329.396[-7.235, -7.163, -7.149, -7.066, -7.035, -6.951, -6.934, -6.917, -6.884, -6.808, -6.713, -6.688, -6.664, -6.642, -6.58, -6.531, -6.513, -6.508, -6.503, -6.344]
1440C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C57222428-ERGOSTATETRAENOL_out_converted.sdf0.49777341526016194394.64300000000026[-8.199, -8.018, -7.702, -7.69, -7.617, -7.493, -7.456, -7.315, -7.248, -7.151, -7.135, -7.118, -7.099, -7.097, -7.093, -7.073, -7.037, -7.016, -6.905]
1441O=C([O-])CCCCCC(=O)[O-]CPD-205_out_converted.sdf0.43752022388513484158.153[-5.273, -4.939, -4.911, -4.881, -4.831, -4.77, -4.692, -4.657, -4.615, -4.614, -4.568, -4.567, -4.535, -4.528, -4.494, -4.444, -4.441, -4.408, -4.363, -4.33]
1442O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1UDP-D-XYLOSE_out_converted.sdf0.16966068354009986534.2600000000001[-9.14, -9.103, -9.067, -9.053, -9.029, -9.003, -8.977, -8.892, -8.863, -8.701, -8.678, -8.423, -8.402, -8.363, -8.359, -8.314, -8.273, -8.238, -8.173, -8.127]
1443Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OCPD-14667_out_converted.sdf0.034929046864243061159.5520000000004[-9.556, -9.471, -9.426, -9.378, -9.332, -9.263, -9.257, -9.205, -9.159, -9.144, -9.137, -9.136, -9.119, -9.111, -9.099, -9.067, -9.036, -9.032, -8.991, -8.962]
1444OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O3-BETA-D-GLUCOSYLGLUCOSE_out_converted.sdf0.24325846760776557342.297[-6.827, -6.783, -6.781, -6.772, -6.733, -6.652, -6.635, -6.607, -6.606, -6.529, -6.503, -6.491, -6.488, -6.477, -6.433, -6.413, -6.351, -6.349, -6.33, -6.227]
1445CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(C)CC1)[C@]31CO1CPD-18408_out_converted.sdf0.5282222385103637250.33799999999994[-6.219, -6.194, -6.123, -6.015, -6.003, -5.922, -5.911, -5.685, -5.592, -5.498, -5.423, -5.382, -5.376, -5.328, -5.307, -5.273, -5.262, -5.251, -5.188, -5.158]
1446CC/C=C/C/C=C/C[C@H]1O[C@@H]1CCCCCCCC(=O)[O-]CPD-13089_out_converted.sdf0.29637609869058773293.42699999999996[-5.238, -5.17, -5.165, -5.139, -5.106, -5.092, -5.058, -5.045, -5.031, -4.954, -4.945, -4.932, -4.93, -4.93, -4.87, -4.847, -4.769, -4.756, -4.696, -4.614]
1447O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)C(=O)COFRUCTURONATE_out_converted.sdf0.3441702090271883193.13099999999997[-5.471, -5.325, -5.286, -5.252, -5.248, -5.208, -5.208, -5.204, -5.193, -5.162, -5.151, -5.147, -5.147, -5.113, -5.111, -5.102, -5.1, -5.066, -5.054, -5.048]
1448CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3CPD-4581_out_converted.sdf0.45600165218782496382.63200000000023[-7.454, -7.307, -7.095, -7.049, -7.036, -6.895, -6.875, -6.841, -6.663, -6.659, -6.603, -6.489, -6.483, -6.478, -6.463, -6.439, -6.423, -6.408, -6.399, -6.392]
1449CC(=O)NCCCC(=O)[O-]CPD-35_out_converted.sdf0.4959461629393442144.15[-5.076, -4.722, -4.538, -4.524, -4.395, -4.386, -4.365, -4.281, -4.27, -4.244, -4.226, -4.149, -4.133, -4.114, -4.113, -4.096, -4.074, -4.043, -3.993, -3.965]
1450CCO[P@@](=O)([O-])NC(C)CCPD-22350_out_converted.sdf0.6171391868702674166.137[-4.512, -4.501, -4.479, -4.453, -4.393, -4.343, -4.341, -4.282, -4.265, -4.216, -4.215, -4.215, -4.193, -4.118, -4.104, -4.04, -4.021, -4.015, -3.994, -3.895]
1451N#C[C@@H](O)c1c[nH]c2ccccc12CPD-21441_out_converted.sdf0.6432549564378395172.187[-7.025, -6.147, -6.043, -6.024, -5.941, -5.813, -5.77, -5.732, -5.637, -5.523, -5.454, -5.428, -5.407, -5.344, -5.296, -5.163, -5.149, -5.104, -5.067, -5.039]
1452O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1CPD-12511_out_converted.sdf0.1611635278556397534.2600000000001[-8.691, -8.492, -8.44, -8.374, -8.365, -8.263, -8.254, -8.237, -8.221, -8.143, -8.106, -8.101, -8.076, -8.051, -7.945, -7.896, -7.867, -7.842, -7.786, -7.776]
1453C=CC(C)=OCPD-8847_out_converted.sdf0.416140945012013470.091[-4.012, -3.992, -3.741, -3.724, -3.695, -3.597, -3.56, -3.558, -3.459, -3.42, -3.417, -3.394, -3.303, -3.239, -3.173, -3.171, -3.15, -3.111, -3.1, -3.084]
1454O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OOROTIDINE-5-PHOSPHATE_out_converted.sdf0.41752464577905646365.1670000000001[-7.506, -7.443, -7.387, -7.278, -7.223, -7.111, -7.103, -7.077, -7.07, -7.043, -6.955, -6.922, -6.913, -6.909, -6.881, -6.864, -6.831, -6.793, -6.773, -6.647]
1455[NH3+][C@@H](CSCc1ccccc1)C(=O)[O-]CPD-21126_out_converted.sdf0.6986374775181355211.28599999999997[-5.45, -5.43, -5.417, -5.319, -5.311, -5.267, -5.262, -5.178, -5.14, -5.134, -5.105, -5.061, -5.039, -5.038, -5.036, -4.944, -4.925, -4.911, -4.841, -4.815]
1456C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]CPD-3321_out_converted.sdf0.5190453665284352255.31799999999993[-6.157, -6.11, -6.109, -6.103, -5.97, -5.899, -5.829, -5.779, -5.728, -5.725, -5.718, -5.715, -5.708, -5.702, -5.692, -5.498, -5.472, -5.469, -5.468, -5.408]
1457C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CC05337_out_converted.sdf0.056235417365417991142.1059999999998[-9.267, -9.11, -8.988, -8.855, -8.625, -8.603, -8.576, -8.573, -8.526, -8.525, -8.523, -8.507, -8.497, -8.491, -8.483, -8.477, -8.337, -8.328, -8.325, -8.309]
1458COc1cc(O)c(C)c(C/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c1O2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ_out_converted.sdf0.13812623760608464562.8790000000005[-5.768, -5.756, -5.625, -5.574, -5.553, -5.495, -5.493, -5.486, -5.466, -5.465, -5.413, -5.412, -5.386, -5.379, -5.375, -5.367, -5.36, -5.356, -5.322, -5.291]
1459OC[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O2-DEOXY-D-GLUCOSE_out_converted.sdf0.35317279335983426164.157[-5.708, -5.427, -5.248, -5.247, -5.105, -5.022, -4.919, -4.855, -4.843, -4.775, -4.754, -4.676, -4.669, -4.635, -4.624, -4.59, -4.584, -4.527, -4.515, -4.466]
1460CCCC=OBUTANAL_out_converted.sdf0.444345047583379872.107[-3.858, -3.576, -3.569, -3.567, -3.518, -3.485, -3.446, -3.407, -3.385, -3.297, -3.294, -3.253, -3.204, -3.179, -3.165, -3.148, -3.025, -3.011, -2.95, -2.932]
1461CC(C)=CCC[C@@H](C)CC(=O)OC16462_out_converted.sdf0.6440366667524915170.252[-5.111, -4.804, -4.753, -4.715, -4.624, -4.623, -4.503, -4.478, -4.469, -4.394, -4.378, -4.334, -4.329, -4.308, -4.262, -4.242, -4.229, -4.199, -4.17, -4.167]
1462CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C/C=C(C)\C=C/C=C(C)/C=C\C=C(/C)C=OCPD-9912_out_converted.sdf0.13427419919631273416.64900000000017[-5.534, -5.467, -5.419, -5.378, -5.377, -5.372, -5.35, -5.319, -5.318, -5.316, -5.303, -5.299, -5.291, -5.287, -5.268, -5.254, -5.236, -5.235, -5.221, -5.216]
1463CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C\C=C\C=C(\C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)CCPD-12321_out_converted.sdf0.10554911578867429544.9520000000003[-5.229, -5.111, -5.029, -5.022, -5.005, -5.0, -4.992, -4.969, -4.964, -4.943, -4.922, -4.919, -4.9, -4.881, -4.826, -4.818, -4.808, -4.801, -4.771, -4.75]
1464CC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12CPD-11430_out_converted.sdf0.6666807797558786222.372[-6.404, -5.967, -5.883, -5.876, -5.848, -5.795, -5.785, -5.741, -5.702, -5.688, -5.634, -5.582, -5.533, -5.472, -5.445, -5.434, -5.379, -5.377, -5.352, -5.184]
1465Cc1cc2c(cc1C)[n+]([O-])c1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OC22238_out_converted.sdf0.09225831704561387472.34700000000015[-8.18, -8.137, -8.101, -8.026, -8.008, -7.989, -7.98, -7.86, -7.799, -7.753, -7.617, -7.478, -7.477, -7.474, -7.42, -7.375, -7.316, -7.289, -7.267, -7.202]
1466CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CC=C1CPD-20073_out_converted.sdf0.6803586895857018284.443[-6.53, -6.464, -6.436, -6.384, -6.167, -6.102, -6.091, -6.043, -6.031, -6.026, -6.002, -5.97, -5.926, -5.924, -5.891, -5.885, -5.882, -5.871, -5.811, -5.766]
1467CC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=N/C(=C(/C)C3=N[C@@](C)([C@@H]4N=C([C@@H]2C)[C@](C)(CCC(=O)[O-])[C@H]4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-]CPD-686_out_converted.sdf0.1305100767481239873.9329999999999[-5.896, -5.478, -5.475, -5.426, -5.323, -5.266, -5.207, -5.192, -5.184, -5.149, -5.104, -5.039, -5.017, -4.94, -4.894, -4.815, -4.787, -4.729, -4.72, -4.704]
1468O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OC19762_out_converted.sdf0.10297523399594898625.5120000000005[-8.86, -8.798, -8.752, -8.74, -8.728, -8.653, -8.592, -8.591, -8.509, -8.465, -8.319, -8.316, -8.292, -8.273, -8.184, -8.128, -8.12, -8.077, -8.062, -7.884]
1469C[C@@H](O)[C@H]([NH3+])C(=O)[O-]THR_out_converted.sdf0.3994043911789411119.11999999999999[-4.752, -4.668, -4.594, -4.516, -4.473, -4.29, -4.279, -4.251, -4.231, -4.226, -4.205, -4.178, -4.154, -4.12, -4.079, -4.039, -4.011, -3.995, -3.994, -3.921]
1470CC(=O)N(O)CCCC[C@H]([NH3+])C(=O)[O-]CPD-961_out_converted.sdf0.2893202378358839204.226[-5.351, -5.273, -5.19, -5.118, -5.079, -4.98, -4.943, -4.91, -4.875, -4.861, -4.856, -4.746, -4.71, -4.704, -4.688, -4.66, -4.633, -4.624, -4.593, -4.589]
1471CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CC16252_out_converted.sdf0.4973072303711142432.6890000000003[-7.042, -7.009, -6.926, -6.872, -6.8, -6.724, -6.701, -6.575, -6.515, -6.431, -6.361, -6.357, -6.32, -6.303, -6.242, -6.226, -6.186, -6.177, -6.165, -6.153]
1472CC(C)c1ccc(CO)cc1CPD-1002_out_converted.sdf0.6854842883251321150.22099999999998[-6.846, -6.525, -5.821, -5.817, -5.355, -5.354, -5.32, -5.25, -5.205, -5.191, -5.189, -5.118, -5.073, -4.929, -4.884, -4.856, -4.791, -4.578, -4.46, -4.386]
1473O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OALPHA-GLC-6-P_out_converted.sdf0.3659419181635425258.119[-6.104, -5.984, -5.844, -5.835, -5.814, -5.774, -5.746, -5.71, -5.556, -5.554, -5.554, -5.551, -5.55, -5.436, -5.435, -5.382, -5.367, -5.355, -5.339, -5.318]
1474C/C(=C/C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-9408_out_converted.sdf0.04445044495258477874.585[-8.781, -8.365, -8.296, -8.288, -8.263, -8.127, -8.111, -8.093, -8.044, -8.037, -8.03, -7.99, -7.974, -7.961, -7.948, -7.886, -7.846, -7.818, -7.813, -7.754]
1475CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-22007_out_converted.sdf0.032618917720214741198.3020000000004[-6.245, -6.174, -6.129, -6.026, -5.995, -5.974, -5.865, -5.834, -5.772, -5.726, -5.688, -5.679, -5.67, -5.665, -5.659, -5.629, -5.597, -5.596, -5.587, -5.561]
1476CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)CPHYTOENE_out_converted.sdf0.10554911578867429544.9520000000003[-5.171, -5.132, -5.027, -5.005, -4.989, -4.986, -4.984, -4.915, -4.855, -4.847, -4.804, -4.802, -4.8, -4.776, -4.772, -4.755, -4.749, -4.743, -4.74, -4.704]
1477O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c12APIGENIN-7-O-BETA-D-GLUCOSIDE_out_converted.sdf0.35953434316713506431.3730000000001[-8.527, -8.304, -8.26, -8.234, -8.214, -8.109, -8.098, -8.044, -8.005, -7.912, -7.845, -7.833, -7.792, -7.792, -7.783, -7.751, -7.672, -7.647, -7.64, -7.513]
1478CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD0-2123_out_converted.sdf0.038471537662399455931.7450000000002[-7.841, -7.809, -7.526, -7.519, -7.478, -7.468, -7.431, -7.387, -7.384, -7.36, -7.323, -7.305, -7.289, -7.268, -7.219, -7.179, -7.171, -7.158, -7.141, -7.063]
1479NC(=O)OC[C@H](CO)c1ccccc1C16586_out_converted.sdf0.747883385109342195.21800000000002[-5.927, -5.853, -5.791, -5.714, -5.616, -5.601, -5.555, -5.49, -5.453, -5.41, -5.385, -5.33, -5.294, -5.293, -5.284, -5.181, -5.119, -5.059, -5.033, -4.943]
1480CCC/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC21000_out_converted.sdf0.0295245819691027161001.9240000000004[-7.291, -7.284, -7.272, -7.241, -7.209, -7.196, -7.191, -7.183, -7.173, -7.155, -7.155, -7.136, -7.105, -7.102, -7.098, -7.046, -7.042, -7.007, -6.989, -6.979]
1481OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OCPD-9446_out_converted.sdf0.3426576609893387164.157[-5.457, -5.146, -5.104, -5.08, -4.943, -4.906, -4.902, -4.87, -4.775, -4.748, -4.737, -4.664, -4.611, -4.565, -4.552, -4.531, -4.529, -4.516, -4.474, -4.449]
1482O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)COCPD-13059_out_converted.sdf0.32195758775242217193.13099999999997[-5.337, -5.084, -5.018, -4.966, -4.919, -4.918, -4.875, -4.874, -4.847, -4.841, -4.838, -4.827, -4.807, -4.793, -4.789, -4.786, -4.757, -4.744, -4.734, -4.65]
1483CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cccc(O)c1OCPD-9868_out_converted.sdf0.07381758919083607723.1830000000002[-5.955, -5.805, -5.783, -5.73, -5.724, -5.694, -5.679, -5.664, -5.664, -5.66, -5.658, -5.647, -5.634, -5.604, -5.599, -5.598, -5.597, -5.548, -5.525, -5.517]
1484CCCCC/C=C\C/C=C/C/C=C\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-14404_out_converted.sdf0.0287977070753913621065.967[-6.992, -6.942, -6.939, -6.938, -6.924, -6.808, -6.795, -6.708, -6.701, -6.695, -6.692, -6.669, -6.641, -6.638, -6.633, -6.622, -6.606, -6.583, -6.563, -6.52]
1485CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCPD-1905_out_converted.sdf0.6179494584335714156.269[-6.323, -5.374, -5.181, -4.744, -4.648, -4.576, -4.551, -4.472, -4.397, -4.347, -4.346, -4.312, -4.273, -4.27, -4.253, -4.244, -4.236, -4.231, -2.802]
1486O=C([O-])[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1OCPD-501_out_converted.sdf0.4179034524278719271.094[-6.519, -6.29, -6.214, -6.029, -6.007, -6.006, -6.004, -5.963, -5.959, -5.959, -5.933, -5.927, -5.915, -5.911, -5.877, -5.849, -5.785, -5.739, -5.719, -5.695]
1487CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NN-ACETYL-BETA-GLUCOSAMINYLAMINE_out_converted.sdf0.33527170233534215220.22499999999997[-5.584, -5.563, -5.414, -5.405, -5.355, -5.262, -5.238, -5.221, -5.214, -5.162, -5.158, -5.149, -5.144, -5.101, -5.098, -5.097, -5.091, -5.066, -5.063, -5.005]
1488CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CCCCC/C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16328_out_converted.sdf0.0244478325613625181041.9450000000004[-7.936, -7.918, -7.773, -7.755, -7.713, -7.699, -7.692, -7.691, -7.666, -7.623, -7.585, -7.583, -7.582, -7.579, -7.573, -7.55, -7.541, -7.529, -7.494, -7.473]
1489C/C=C(C)\C=C(C)/C=C\C=C(C)\C=C\C(=O)[C@@]1(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=OCPD-17995_out_converted.sdf0.3579269903884314433.5480000000001[-6.54, -6.461, -6.395, -6.299, -6.288, -6.25, -6.242, -6.209, -6.203, -6.201, -6.196, -6.112, -6.083, -6.04, -5.952, -5.945, -5.801, -5.774, -5.73, -5.715]
1490CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPD-7727_out_converted.sdf0.22249348543961017426.4620000000001[-7.152, -6.973, -6.943, -6.761, -6.751, -6.577, -6.547, -6.544, -6.432, -6.413, -6.409, -6.392, -6.384, -6.354, -6.335, -6.334, -6.314, -6.305, -6.212, -6.164]
1491[NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1CPD-13017_out_converted.sdf0.6588438813476999482.079[-6.482, -6.276, -6.219, -6.148, -5.907, -5.884, -5.841, -5.837, -5.823, -5.68, -5.675, -5.57, -5.523, -5.482, -5.448, -5.439, -5.368, -5.355, -5.281, -5.222]
1492O=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1CPD-8259_out_converted.sdf0.4943737240468866255.226[-6.586, -6.585, -6.554, -6.513, -6.458, -6.436, -6.288, -6.253, -6.212, -6.204, -6.147, -6.113, -6.087, -6.075, -5.999, -5.987, -5.984, -5.98, -5.957, -5.923]
1493CSCCCCCCC/C(=N\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPDQT-418_out_converted.sdf0.12452351486256162383.5320000000001[-6.397, -6.139, -6.093, -6.044, -5.919, -5.873, -5.861, -5.787, -5.767, -5.765, -5.745, -5.73, -5.704, -5.68, -5.659, -5.644, -5.637, -5.6, -5.585, -5.481]
1494C=C(C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1CPD-11504_out_converted.sdf0.5418461603175864204.35699999999994[-6.417, -6.29, -5.922, -5.82, -5.654, -5.493, -5.432, -5.39, -5.291, -5.252, -5.182, -5.181, -5.17, -5.121, -5.098, -5.066, -5.065, -5.006, -4.97, -4.877]
1495CC(=O)OC/C=C/c1ccc(O)cc1CPD-12215_out_converted.sdf0.7445477896997352192.214[-5.929, -5.829, -5.746, -5.746, -5.717, -5.692, -5.622, -5.59, -5.551, -5.437, -5.26, -5.242, -5.221, -5.126, -5.126, -5.096, -5.066, -5.031, -4.99, -4.979]
1496CC(C)(CCO)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]CPD-21345_out_converted.sdf0.44275811853896363264.347[-5.367, -5.361, -5.286, -5.23, -5.139, -5.132, -5.124, -5.108, -5.079, -5.071, -5.058, -5.042, -5.032, -5.03, -5.001, -4.978, -4.973, -4.953, -4.939, -4.893]
1497O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(O)c2)oc2cc([O-])cc(O)c12QUERCETIN-34-BISSULFATE_out_converted.sdf0.3666249703515066459.34200000000027[-9.194, -8.982, -8.845, -8.762, -8.698, -8.665, -8.589, -8.581, -8.364, -8.267, -8.227, -8.096, -7.977, -7.973, -7.862, -7.843, -7.808, -7.785, -7.77, -7.747]
1498CC(=O)NNC07447_out_converted.sdf0.2197348816114828674.08300000000001[-4.121, -3.836, -3.726, -3.723, -3.67, -3.653, -3.617, -3.601, -3.512, -3.502, -3.495, -3.487, -3.485, -3.481, -3.468, -3.455, -3.415, -3.392, -3.353, -3.326]
1499O=C(/C=C/C(Cl)=C(/O)C(=O)O)C(=C(Cl)Cl)c1ccc(Cl)cc1C06645_out_converted.sdf0.43982850276853974382.02600000000007[-6.706, -6.559, -6.536, -6.465, -6.446, -6.367, -6.325, -6.307, -6.297, -6.198, -6.181, -6.151, -6.135, -6.123, -6.122, -6.1, -6.045, -6.038, -5.993, -5.956]
1500CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21CPD-16924_out_converted.sdf0.5246403478312968421.55400000000026[-7.141, -7.036, -7.022, -6.901, -6.875, -6.828, -6.808, -6.791, -6.759, -6.672, -6.582, -6.525, -6.462, -6.445, -6.438, -6.384, -6.353, -6.336, -6.287, -6.183]
1501OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1OC01898_out_converted.sdf0.15358856065902932504.4380000000002[-7.767, -7.399, -7.249, -7.206, -7.198, -7.13, -7.115, -7.085, -7.084, -6.986, -6.957, -6.947, -6.913, -6.909, -6.906, -6.869, -6.841, -6.784, -6.773, -6.724]
1502O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1OCPD-3425_out_converted.sdf0.22881005589208955501.4200000000002[-8.442, -8.385, -8.226, -8.134, -8.112, -8.111, -8.04, -8.028, -7.91, -7.897, -7.829, -7.809, -7.805, -7.774, -7.754, -7.749, -7.727, -7.705, -7.669, -7.629]
1503C/C(C(=O)[O-])=C(\CC(=O)[O-])C(=O)[O-]CPD-1136_out_converted.sdf0.4106516705346562185.111[-5.441, -5.403, -5.384, -5.36, -5.359, -5.298, -5.268, -5.261, -5.255, -5.207, -5.207, -5.203, -5.193, -5.16, -5.125, -5.101, -4.968, -4.955, -4.936, -4.834]
1504COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=OCPD-14950_out_converted.sdf0.6723108130019759300.266[-7.989, -7.901, -7.884, -7.879, -7.839, -7.815, -7.766, -7.727, -7.662, -7.555, -7.523, -7.486, -7.443, -7.345, -7.288, -7.24, -7.235, -7.225, -6.984, -6.982]
1505CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-10261_out_converted.sdf0.041918361424482391045.977[-7.288, -7.287, -7.237, -7.201, -7.084, -7.052, -7.039, -7.031, -7.002, -6.997, -6.995, -6.99, -6.977, -6.972, -6.95, -6.923, -6.845, -6.829, -6.811, -6.738]
1506CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C10-DEACETYLBACCATIN-III_out_converted.sdf0.3203055482454224544.5970000000002[-5.981, -5.795, -5.723, -5.722, -5.577, -5.532, -5.508, -5.471, -5.4, -5.374, -5.368, -5.338, -5.331, -5.325, -5.321, -5.223, -5.164, -5.157, -5.129, -5.098]
1507O=C(CC(=O)c1c(O)cc(O)cc1O)c1ccccc1CPD-15078_out_converted.sdf0.5858550931880876272.256[-7.685, -7.664, -7.603, -7.465, -7.454, -7.391, -7.383, -7.3, -7.24, -7.201, -7.187, -7.186, -7.122, -7.093, -7.06, -7.05, -7.005, -7.004, -6.926, -6.859]
1508C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]CPD-618_out_converted.sdf0.471011380108389203.12599999999998[-5.302, -5.26, -5.208, -5.206, -5.169, -5.131, -5.131, -5.117, -5.11, -5.101, -5.086, -5.058, -5.033, -5.015, -4.982, -4.943, -4.922, -4.903, -4.851, -4.793]
1509COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12LOGANIN_out_converted.sdf0.335513136975198390.3850000000001[-8.136, -7.662, -7.512, -7.489, -7.486, -7.465, -7.246, -7.211, -7.194, -7.192, -7.151, -7.144, -7.038, -7.013, -6.937, -6.89, -6.839, -6.835, -6.72, -6.68]
1510C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@H](C(=O)[O-])[C@H]3O)c(CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@H](C(=O)[O-])[C@H]3O)c2C)NC1=OBILIRUBIN-BISGLUCURONOSIDE_out_converted.sdf0.07322923779446454934.9050000000004[-8.96, -8.918, -8.878, -8.872, -8.87, -8.867, -8.847, -8.785, -8.764, -8.759, -8.72, -8.707, -8.669, -8.654, -8.654, -8.643, -8.638, -8.616, -8.57, -8.496]
1511CC[C@@H](O)/C=C/C=C/C/C=C\C=C\C=C/[C@@H]1O[C@@H]1CCCC(=O)[O-]CPD-22264_out_converted.sdf0.440605278983949331.4320000000002[-5.95, -5.695, -5.62, -5.504, -5.489, -5.481, -5.435, -5.433, -5.395, -5.365, -5.364, -5.345, -5.316, -5.309, -5.215, -5.162, -5.119, -5.112, -5.073, -5.07]
1512C[C@@H]1CC[C@H]2C(=C[C@@H](O)[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)O)C1C20852_out_converted.sdf0.5333689731106822340.4600000000001[-7.514, -7.164, -7.134, -7.077, -7.009, -6.964, -6.896, -6.862, -6.834, -6.754, -6.718, -6.708, -6.7, -6.686, -6.677, -6.66, -6.648, -6.629, -6.611, -6.583]
1513CCCCCCCCCC(=O)N(O)CCCNC(=O)C[C@@](O)(CC(=O)[O-])C(=O)[O-]CPD-21012_out_converted.sdf0.15171682243680115416.47100000000023[-6.449, -6.167, -6.166, -6.155, -6.149, -6.135, -6.119, -6.044, -6.035, -6.027, -5.946, -5.942, -5.912, -5.859, -5.84, -5.703, -5.693, -5.683, -5.683, -5.681]
1514C/C(=C/Cc1cc(O)cc(C)c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)CMPBQ_out_converted.sdf0.24237355937103436402.6630000000003[-6.6, -6.575, -6.551, -6.457, -6.425, -6.404, -6.335, -6.327, -6.281, -6.235, -6.228, -6.225, -6.206, -6.2, -6.196, -6.19, -6.189, -6.187, -6.173, -6.096]
1515COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1CPD-8973_out_converted.sdf0.46146313248853016263.21099999999996[-5.7, -5.682, -5.562, -5.407, -5.285, -5.275, -5.232, -5.219, -5.205, -5.195, -5.075, -5.048, -5.022, -5.019, -5.018, -5.013, -5.008, -4.945, -4.926, -4.85]
1516[NH3+][C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)COGLUCOSAMINATE_out_converted.sdf0.2950760447921075195.171[-5.064, -4.962, -4.919, -4.916, -4.874, -4.851, -4.823, -4.79, -4.751, -4.732, -4.705, -4.677, -4.671, -4.662, -4.647, -4.628, -4.618, -4.608, -4.591, -4.527]
1517CCCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CCCCCCCCCC[C@@H]1C[C@H]1CCCCCCCCCCCCCCCCCC(=O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OCPD1G-124_out_converted.sdf0.041960075704199411085.5709999999995[-6.298, -6.239, -6.133, -6.086, -6.057, -5.997, -5.987, -5.962, -5.958, -5.957, -5.95, -5.933, -5.933, -5.897, -5.888, -5.874, -5.85, -5.842, -5.824, -5.802]
1518O=CCCOP(=O)(NCCCl)NCCClC16556_out_converted.sdf0.2729712696354724277.08799999999997[-4.639, -4.612, -4.556, -4.543, -4.541, -4.5, -4.469, -4.466, -4.417, -4.415, -4.41, -4.385, -4.367, -4.354, -4.342, -4.337, -4.303, -4.296, -4.266, -4.211]
1519COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)NCC2C06512_out_converted.sdf0.20635257938055884582.6970000000002[-8.897, -8.869, -8.732, -8.727, -8.675, -8.644, -8.532, -8.497, -8.481, -8.48, -8.43, -8.424, -8.361, -8.36, -8.353, -8.349, -8.329, -8.298, -8.26, -8.258]
1520CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1CPD-8694_out_converted.sdf0.7764641608629207301.45[-7.236, -6.913, -6.733, -6.542, -6.512, -6.492, -6.474, -6.417, -6.359, -6.321, -6.291, -6.182, -6.161, -6.149, -6.123, -6.097, -6.08, -6.07, -5.968, -5.87]
1521C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-18826_out_converted.sdf0.7713900292451946391.57200000000023[-7.353, -7.012, -7.0, -6.994, -6.797, -6.756, -6.572, -6.572, -6.532, -6.523, -6.51, -6.409, -6.409, -6.36, -6.32, -6.286, -6.24, -6.167, -6.119, -6.092]
1522OC[C@H](O)[C@@H](O)COCPD-6995_out_converted.sdf0.338933418507044122.11999999999999[-4.576, -4.55, -4.408, -4.321, -4.298, -4.24, -4.102, -4.094, -4.091, -4.055, -4.026, -3.906, -3.902, -3.876, -3.874, -3.851, -3.85, -3.82, -3.802, -3.785]
1523O=C1C=C(CO)/C(=C\CO)O1CPD-16727_out_converted.sdf0.5205995582284816156.137[-5.836, -5.382, -5.275, -5.21, -5.166, -5.095, -5.033, -5.028, -4.989, -4.964, -4.944, -4.92, -4.91, -4.909, -4.899, -4.883, -4.863, -4.725, -4.706, -4.636]
1524O=C1CC[C@H](C(=O)[O-])N1CPD-656_out_converted.sdf0.44437341694200083128.107[-5.291, -5.201, -4.982, -4.888, -4.814, -4.808, -4.78, -4.766, -4.658, -4.586, -4.494, -4.493, -4.459, -4.311, -4.299, -4.299, -4.196, -4.142, -4.123, -4.047]
1525O=C[C@H](OS(=O)(=O)[O-])[C@@H](O)CC(=O)C(=O)[O-]CPD-15036_out_converted.sdf0.2069068842390373254.17199999999997[-5.778, -5.768, -5.724, -5.708, -5.622, -5.605, -5.592, -5.579, -5.567, -5.536, -5.496, -5.494, -5.487, -5.471, -5.41, -5.376, -5.357, -5.278, -5.254, -5.244]
1526CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2[C@H](O)C=C2[C@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@]21CCPD-13669_out_converted.sdf0.4153536362325833458.72700000000043[-7.612, -7.478, -7.368, -7.364, -7.301, -7.251, -7.232, -7.228, -7.175, -7.172, -7.161, -7.15, -7.126, -6.998, -6.922, -6.848, -6.83, -6.808, -6.795]
1527N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=O)NCC(=O)O)C(=O)OC14791_out_converted.sdf0.26390281463563451.5010000000002[-7.574, -7.431, -7.423, -7.42, -7.37, -7.36, -7.324, -7.273, -7.261, -7.164, -7.161, -7.13, -7.097, -7.097, -7.054, -7.011, -6.928, -6.846, -6.819, -6.806]
1528[NH3+][C@@H](COP(=O)([O-])[O-])P(=O)([O-])[O-]CPD-12971_out_converted.sdf0.46268625202358205218.01799999999997[-5.766, -5.651, -5.248, -5.179, -4.986, -4.778, -4.778, -4.776, -4.762, -4.745, -4.741, -4.737, -4.702, -4.681, -4.679, -4.674, -4.651, -4.647, -4.634, -4.521]
1529[O-]c1cc([O-])c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1CPD-7117_out_converted.sdf0.17969185991190897463.3710000000002[-8.661, -8.575, -8.531, -8.437, -8.406, -8.338, -8.324, -8.29, -8.239, -8.219, -8.14, -8.065, -8.051, -8.016, -8.013, -7.992, -7.955, -7.919, -7.868, -7.855]
1530CC(=O)OCC[C@H](CO)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=OC20506_out_converted.sdf0.39616776701178047402.3550000000002[-7.717, -7.578, -7.367, -7.318, -7.236, -7.199, -7.159, -7.047, -6.961, -6.921, -6.895, -6.869, -6.823, -6.618, -6.609, -6.572, -6.525, -6.499, -6.466, -6.408]
1531O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12CPD-14753_out_converted.sdf0.12400601140866653626.5200000000002[-7.89, -7.753, -7.744, -7.738, -7.728, -7.701, -7.667, -7.629, -7.559, -7.552, -7.445, -7.429, -7.395, -7.381, -7.374, -7.326, -7.286, -7.25, -7.214, -7.211]
1532[NH3+][C@@H](CCC(=O)N[C@@H](CSNO)C(=O)NCC(=O)[O-])C(=O)[O-]CPD-19217_out_converted.sdf0.17977626219607637337.3340000000001[-6.4, -6.393, -6.369, -6.367, -6.34, -6.313, -6.254, -6.245, -6.176, -6.119, -6.105, -6.086, -6.069, -6.059, -6.038, -6.025, -6.012, -5.982, -5.97, -5.909]
1533C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12CCPD-331_out_converted.sdf0.49937873452444365462.62700000000035[-7.144, -7.077, -7.072, -6.973, -6.927, -6.863, -6.851, -6.822, -6.801, -6.8, -6.779, -6.77, -6.731, -6.711, -6.687, -6.668, -6.665, -6.604, -6.51, -6.49]
1534C[S@@](=O)[O-]CPD-15551_out_converted.sdf0.3669414552353912379.10000000000001[-2.973, -2.899, -2.864, -2.812, -2.735, -2.714, -2.708, -2.644, -2.611, -2.609, -2.597, -2.568, -2.467, -2.436, -2.402, -2.398, -2.371, -2.369, -2.359, -2.34]
1535CCCCC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCC(=O)[O-]CPD-20540_out_converted.sdf0.27513144270920986319.4650000000001[-5.301, -5.25, -5.199, -4.983, -4.978, -4.914, -4.913, -4.886, -4.828, -4.808, -4.806, -4.801, -4.795, -4.794, -4.768, -4.72, -4.715, -4.686, -4.639, -4.612]
1536O=c1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc-2c([O-])c1CPD-18091_out_converted.sdf0.16925621581041025563.4880000000002[-9.204, -8.816, -8.781, -8.526, -8.509, -8.488, -8.47, -8.468, -8.389, -8.379, -8.334, -8.276, -8.214, -8.182, -8.181, -7.986, -7.976, -7.82, -7.755, -7.604]
1537COc1ccc2c(c1OC)[C@@H](O)[N@+]1(C)CCc3cc4c(c(O)c3[C@@H]1[C@H]2OC(C)=O)OCO4CPD-14830_out_converted.sdf0.549888733053808444.46000000000026[-7.797, -7.306, -7.227, -6.932, -6.931, -6.924, -6.714, -6.63, -6.561, -6.552, -6.545, -6.504, -6.38, -6.354, -6.299, -6.292, -6.265, -6.242, -6.214, -6.193]
1538N=C([NH3+])NCCS(=O)(=O)[O-]TAUROCYAMINE_out_converted.sdf0.2403255031491661167.19[-5.042, -4.91, -4.755, -4.738, -4.681, -4.668, -4.655, -4.618, -4.596, -4.58, -4.558, -4.539, -4.5, -4.33, -4.309, -4.247, -4.24, -4.185, -4.181, -4.17]
1539O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1CPD-12188_out_converted.sdf0.4454159688459806308.333[-7.074, -6.982, -6.938, -6.93, -6.862, -6.716, -6.688, -6.687, -6.471, -6.465, -6.444, -6.393, -6.371, -6.356, -6.345, -6.223, -6.199, -6.153, -6.112, -6.094]
1540CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21CCPD-7193_out_converted.sdf0.5176394693038779388.68000000000023[-6.234, -6.121, -6.084, -6.059, -6.027, -5.998, -5.954, -5.943, -5.85, -5.817, -5.787, -5.774, -5.665, -5.546, -5.536, -5.519, -5.494, -5.465, -5.417, -5.287]
1541O=C1C(O)=C(c2c[nH]c3ccccc23)C(=O)C(O)=C1c1c[nH]c2ccccc12CPD-16844_out_converted.sdf0.3995897584194914370.3640000000001[-8.371, -8.33, -8.276, -8.047, -7.921, -7.913, -7.906, -7.848, -7.84, -7.746, -7.682, -7.676, -7.631, -7.582, -7.54, -7.532, -7.486, -7.484, -7.481, -7.408]
1542CCCCCCCCCPD-148_out_converted.sdf0.48061060527513716114.232[-4.971, -4.928, -4.779, -4.644, -4.52, -4.141, -4.128, -4.099, -4.071, -4.035, -4.034, -3.914, -3.9, -3.828, -3.763, -3.761, -3.754, -3.694, -3.673, -3.655]
1543O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1OC01378_out_converted.sdf0.5920558439617339288.255[-8.158, -8.095, -7.891, -7.807, -7.636, -7.391, -7.366, -7.29, -7.231, -7.102, -7.061, -7.05, -6.937, -6.878, -6.876, -6.798, -6.797, -6.78, -6.764, -6.678]
1544C=C(C=O)[C@@H]1C/C=C(\C)CC/C=C(/C)CC1CPD-9412_out_converted.sdf0.3852090684109096218.33999999999992[-4.178, -4.011, -3.999, -3.993, -3.955, -3.825, -3.763, -3.743, -3.666, -3.61, -3.604, -3.591, -3.579, -3.56, -3.558, -3.234, -3.221, -3.202, -3.182, -3.132]
1545COc1cc2c(c3oc(=O)c4c(c13)[C@@H](O)CC4=O)[C@@H]1C=CO[C@@H]1O2C19585_out_converted.sdf0.7970358644058295328.276[-8.256, -8.165, -8.033, -7.848, -7.821, -7.79, -7.756, -7.701, -7.422, -7.398, -7.376, -7.273, -7.188, -7.111, -6.999, -6.936, -6.881, -6.826, -6.804, -6.804]
1546CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3CPD-8610_out_converted.sdf0.44968315048995766414.71800000000025[-7.342, -7.017, -6.973, -6.951, -6.947, -6.917, -6.872, -6.829, -6.665, -6.649, -6.642, -6.508, -6.465, -6.394, -6.364, -6.355, -6.299, -6.275, -6.248, -6.192]
1547C[C@H](O)C(=O)[C@H]1CNc2nc(N)[nH]c(=O)c2N16-LACTOYL-5678-TETRAHYDROPTERIN_out_converted.sdf0.42415604081268127239.23499999999999[-6.536, -6.508, -6.496, -6.441, -6.316, -6.198, -6.165, -6.15, -6.123, -6.084, -6.069, -6.061, -6.034, -6.019, -5.973, -5.931, -5.867, -5.761, -5.742, -5.73]
1548CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]CPD-461_out_converted.sdf0.4839144154299152311.187[-6.084, -6.007, -5.967, -5.946, -5.931, -5.927, -5.892, -5.76, -5.725, -5.71, -5.689, -5.673, -5.619, -5.617, -5.614, -5.61, -5.552, -5.526, -5.511, -5.493]
1549O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]5-DIPHOSPHO-1D-MYO-INOSITOL-12346P_out_converted.sdf0.1498521947676872726.9050000000005[-6.419, -6.41, -6.324, -6.246, -6.211, -6.193, -6.135, -6.039, -5.967, -5.964, -5.942, -5.93, -5.903, -5.743, -5.72, -5.708, -5.702, -5.698, -5.671, -5.667]
1550Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1OBIO-5-AMP_out_converted.sdf0.127503699789306572.5170000000005[-7.999, -7.986, -7.839, -7.707, -7.686, -7.558, -7.541, -7.512, -7.465, -7.414, -7.41, -7.397, -7.391, -7.376, -7.36, -7.359, -7.317, -7.244, -7.239, -7.204]
1551C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-17275_out_converted.sdf0.7997491084812847389.5560000000002[-7.481, -7.315, -7.262, -7.132, -7.099, -7.039, -6.951, -6.918, -6.877, -6.804, -6.79, -6.694, -6.669, -6.625, -6.595, -6.551, -6.492, -6.486, -6.447, -6.391]
1552O=C([O-])[C@@H](O)c1ccc(O)cc1CPD-106_out_converted.sdf0.6023486700525952167.14[-6.295, -6.274, -6.042, -6.018, -5.951, -5.916, -5.88, -5.826, -5.776, -5.523, -5.488, -5.488, -5.352, -5.306, -5.263, -5.247, -5.227, -5.225, -5.2, -5.18]
1553CC(=O)N[C@@H](CS)C(=O)[O-]CPD-9175_out_converted.sdf0.4795672584018238162.19[-4.353, -4.283, -4.178, -4.096, -4.06, -4.04, -3.991, -3.929, -3.909, -3.888, -3.861, -3.845, -3.837, -3.799, -3.756, -3.726, -3.701, -3.646, -3.626, -3.602]
1554CC(=O)N[C@H]1[C@@H](O[P@](=O)([O-])O[P@](=O)([O-])OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1OCPD-20069_out_converted.sdf0.0200068463776245621614.883[-6.698, -6.691, -6.544, -6.352, -6.35, -6.349, -6.305, -6.289, -6.229, -6.17, -6.16, -6.145, -6.128, -6.089, -6.086, -6.084, -6.078, -6.068, -6.0, -5.992]
1555COc1cc(CO)ccc1OVANILLYL-ALCOHOL_out_converted.sdf0.6647702148227782154.165[-5.692, -5.659, -5.153, -5.092, -5.024, -4.942, -4.761, -4.731, -4.711, -4.69, -4.664, -4.655, -4.597, -4.548, -4.515, -4.505, -4.471, -4.456, -4.425, -4.421]
1556C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=CC(=O)C[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]CPD-251_out_converted.sdf0.6498161847223326344.36300000000006[-8.56, -8.268, -8.202, -8.192, -8.106, -7.997, -7.812, -7.733, -7.713, -7.697, -7.536, -7.527, -7.454, -7.379, -7.358, -7.127, -7.086, -6.982, -6.923, -6.841]
1557N#C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1c[nH]c2ccccc12C21664_out_converted.sdf0.25788776040838185461.5000000000001[-7.905, -7.787, -7.767, -7.642, -7.637, -7.631, -7.613, -7.525, -7.518, -7.482, -7.481, -7.465, -7.421, -7.416, -7.33, -7.324, -7.296, -7.228, -7.215, -7.184]
1558CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CC(=O)[O-]PHYTANATE_out_converted.sdf0.4420433324100823311.53000000000003[-5.609, -5.43, -5.363, -5.328, -5.318, -5.22, -5.164, -5.153, -5.151, -5.131, -5.083, -5.062, -5.032, -5.002, -4.942, -4.922, -4.897, -4.897, -4.88, -4.878]
1559OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COCPD-12811_out_converted.sdf0.2612626527203185182.172[-5.474, -4.825, -4.801, -4.775, -4.773, -4.72, -4.715, -4.706, -4.685, -4.666, -4.623, -4.616, -4.613, -4.572, -4.566, -4.546, -4.399, -4.397, -4.271, -4.265]
1560[NH3+][C@@H](CCSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]CPD66-96_out_converted.sdf0.4076179762461997236.29299999999998[-5.261, -5.246, -5.225, -5.109, -5.082, -4.983, -4.981, -4.962, -4.953, -4.943, -4.853, -4.852, -4.848, -4.799, -4.748, -4.711, -4.695, -4.688, -4.676, -4.659]
1561CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1OCPD-4201_out_converted.sdf0.18774210554260248571.2690000000005[-9.139, -8.314, -8.286, -7.898, -7.782, -7.69, -7.689, -7.592, -7.554, -7.544, -7.528, -7.524, -7.523, -7.511, -7.481, -7.478, -7.388, -7.379, -7.375, -7.341]
1562CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@]2(C)[C@]12CO2CPD-18412_out_converted.sdf0.45435834168999556366.4100000000002[-7.074, -6.727, -6.602, -6.581, -6.51, -6.508, -6.422, -6.42, -6.366, -6.335, -6.268, -6.188, -6.084, -6.082, -6.039, -6.006, -5.97, -5.928, -5.906, -5.812]
1563O=C([O-])C[C@@](O)(CC(=O)C(=O)[O-])C(=O)[O-]4-OH-4-ACETYL-2-OXOGLUTARATE_out_converted.sdf0.43067631020179137217.10899999999995[-5.505, -5.406, -5.357, -5.313, -5.308, -5.296, -5.158, -5.148, -5.146, -5.145, -5.134, -5.105, -5.093, -5.079, -5.055, -5.031, -5.027, -5.004, -5.001, -4.947]
1564[NH3+]CCc1c[nH]c2ccccc12TRYPTAMINE_out_converted.sdf0.6584511391394103161.22799999999998[-5.773, -5.616, -5.573, -5.346, -5.341, -5.123, -5.122, -5.115, -5.041, -4.999, -4.93, -4.916, -4.726, -4.704, -4.656, -4.624, -4.593, -4.568, -4.534, -4.53]
1565CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@H](C)CCODOLICHOL_out_converted.sdf0.0602371727838602951109.934999999999[-4.502, -4.5, -4.472, -4.449, -4.445, -4.333, -4.32, -4.31, -4.287, -4.268, -4.267, -4.264, -4.254, -4.228, -4.224, -4.223, -4.215, -4.202, -4.171, -4.164]
1566O=P([O-])([O-])OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1OCPD-19339_out_converted.sdf0.3136975335394934288.145[-6.279, -6.172, -6.121, -6.055, -6.014, -6.006, -5.902, -5.885, -5.88, -5.839, -5.833, -5.804, -5.786, -5.779, -5.745, -5.725, -5.715, -5.691, -5.645, -5.59]
1567O=C([O-])[C@H](O)[C@@H](O)[C@H](O)COD-XYLONATE_out_converted.sdf0.3349786356745831165.12099999999998[-5.109, -5.031, -4.766, -4.749, -4.712, -4.635, -4.633, -4.633, -4.568, -4.526, -4.522, -4.518, -4.501, -4.487, -4.455, -4.448, -4.443, -4.44, -4.337, -4.332]
1568[O-]c1cc(O)cc2[o+]c(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12CPD-7844_out_converted.sdf0.09374316926116051626.5200000000004[-9.091, -8.842, -8.841, -8.597, -8.389, -8.385, -8.305, -8.271, -8.21, -8.203, -8.119, -8.091, -8.042, -7.966, -7.954, -7.941, -7.881, -7.866, -7.851, -7.805]
1569CCC(=O)CCCPD-13220_out_converted.sdf0.495768832106522286.134[-4.491, -4.487, -4.453, -4.156, -4.14, -3.989, -3.986, -3.949, -3.87, -3.754, -3.729, -3.706, -3.657, -3.613, -3.59, -3.545, -3.425, -3.423, -3.418, -3.415]
1570[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=S)NCc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]CPD-21172_out_converted.sdf0.3000299785311658437.5230000000002[-7.86, -7.777, -7.53, -7.508, -7.495, -7.491, -7.389, -7.353, -7.342, -7.317, -7.275, -7.204, -7.182, -7.142, -7.133, -7.125, -7.052, -7.026, -7.01, -6.934]
1571COc1ccc(NC=O)c(C(=O)CCNC(C)=O)c1CPD-12022_out_converted.sdf0.5674791950460992264.28099999999995[-6.76, -6.527, -6.512, -6.358, -6.353, -6.301, -6.295, -6.294, -6.231, -6.126, -6.038, -6.03, -6.011, -6.008, -5.956, -5.877, -5.86, -5.752, -5.711, -5.634]
1572C[C@@H](CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(=O)CCC(=O)[O-]CPD-21415_out_converted.sdf0.03052607542228836988.7289999999999[-8.092, -7.983, -7.946, -7.923, -7.857, -7.831, -7.788, -7.781, -7.772, -7.772, -7.715, -7.715, -7.68, -7.663, -7.657, -7.649, -7.643, -7.637, -7.607, -7.568]
1573Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2CPD-1301_out_converted.sdf0.0674872026069732699.6340000000004[-8.332, -8.192, -8.146, -8.142, -8.141, -8.086, -7.967, -7.943, -7.868, -7.845, -7.838, -7.835, -7.832, -7.8, -7.796, -7.787, -7.769, -7.749, -7.743, -7.73]
1574C/C(C(=O)O)=C1\C=C(Cl)C(=O)O1C18304_out_converted.sdf0.4931024033424569188.56599999999997[-5.652, -5.543, -5.496, -5.432, -5.329, -5.289, -5.274, -5.252, -5.214, -5.19, -5.185, -5.159, -5.143, -5.12, -5.015, -4.982, -4.968, -4.916, -4.901, -4.878]
1575C[C@H](C(=O)[O-])[C@](C)(O)C(=O)[O-]CPD-61_out_converted.sdf0.47016855504413835160.12499999999997[-4.747, -4.701, -4.637, -4.625, -4.613, -4.499, -4.475, -4.46, -4.45, -4.406, -4.396, -4.38, -4.377, -4.358, -4.347, -4.344, -4.331, -4.308, -4.306, -4.274]
1576CN1CCC=C1c1ccc(=O)[nH]c1OC16151_out_converted.sdf0.6901953010193355192.218[-5.921, -5.905, -5.663, -5.53, -5.411, -5.353, -5.328, -5.292, -5.283, -5.266, -5.233, -5.226, -5.215, -5.18, -5.144, -5.11, -5.079, -5.078, -4.934, -4.892]
1577C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]CPD1F-134_out_converted.sdf0.5467928758633592315.389[-8.575, -8.073, -8.012, -7.733, -7.655, -7.596, -7.514, -7.126, -7.087, -6.946, -6.445, -6.378, -6.369, -6.219, -6.208, -6.171, -6.158, -6.041, -5.958, -5.911]
1578CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-4186_out_converted.sdf0.4883117604002477386.6640000000002[-7.28, -6.911, -6.855, -6.829, -6.821, -6.575, -6.572, -6.54, -6.527, -6.469, -6.433, -6.426, -6.421, -6.376, -6.361, -6.337, -6.324, -6.305, -6.29, -6.271]
1579C/C(=C/Cc1cc(O)c2ccccc2c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)CC21084_out_converted.sdf0.22784100091733525438.6960000000003[-6.459, -5.888, -5.873, -5.868, -5.865, -5.859, -5.843, -5.811, -5.8, -5.766, -5.735, -5.703, -5.698, -5.692, -5.677, -5.653, -5.638, -5.621, -5.598, -5.558]
1580CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]1-PALMITOYLGLYCEROL-3-PHOSPHATE_out_converted.sdf0.19792089324138867408.4720000000001[-5.668, -5.499, -5.362, -5.252, -5.188, -5.155, -5.104, -5.091, -5.067, -5.052, -5.006, -5.001, -4.983, -4.98, -4.877, -4.84, -4.8, -4.794, -4.759, -4.676]
1581O=C([O-])c1ccc(O)nc16-HYDROXY-NICOTINATE_out_converted.sdf0.548196075839476138.10199999999998[-6.317, -6.287, -5.874, -5.282, -5.274, -5.255, -5.145, -5.134, -5.133, -5.094, -5.004, -4.976, -4.97, -4.963, -4.931, -4.82, -4.8, -4.72, -4.702, -4.571]
1582CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\Cc1cc(O)c2ccccc2c1OCPD-12116_out_converted.sdf0.14711454805817403568.8860000000004[-6.15, -6.12, -6.089, -6.063, -6.051, -6.036, -6.035, -5.984, -5.974, -5.929, -5.901, -5.887, -5.856, -5.839, -5.791, -5.79, -5.743, -5.724, -5.72, -5.706]
1583Cc1ncc(CO)c(N)n1HMP_out_converted.sdf0.5676356563616091139.158[-5.978, -5.367, -5.132, -4.987, -4.719, -4.519, -4.471, -4.388, -4.355, -4.335, -4.33, -4.318, -4.3, -4.283, -4.276, -4.255, -4.188, -4.164, -4.125, -4.081]
1584COc1cc(/C=C\C(O)=C\C(=O)CCc2ccc(O)c(OC)c2)ccc1OCPD-13314_out_converted.sdf0.3718197451723841370.40100000000007[-7.544, -7.321, -7.292, -6.972, -6.972, -6.862, -6.859, -6.642, -6.622, -6.589, -6.533, -6.524, -6.462, -6.461, -6.436, -6.412, -6.374, -6.344, -6.288, -6.282]
1585N#CC(C#N)=NNc1cccc(Cl)c1CPD-7970_out_converted.sdf0.5927430812622791204.62[-5.339, -5.337, -5.331, -5.312, -5.298, -5.29, -5.267, -5.252, -5.169, -5.112, -5.067, -5.039, -5.01, -4.994, -4.992, -4.984, -4.945, -4.907, -4.831, -4.745]
1586CCCCCC(=O)c1c([O-])cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=OCPD-10162_out_converted.sdf0.5169176183293952368.3410000000001[-8.239, -8.239, -8.074, -7.76, -7.556, -7.516, -7.515, -7.494, -7.375, -7.354, -7.338, -7.333, -7.218, -7.184, -7.133, -7.127, -7.111, -7.092, -7.008, -6.902]
1587O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12CPD1F-453_out_converted.sdf0.29088553748870355447.37200000000024[-8.427, -8.204, -8.184, -8.154, -8.023, -8.006, -7.957, -7.956, -7.951, -7.945, -7.891, -7.861, -7.834, -7.832, -7.806, -7.766, -7.734, -7.706, -7.553, -7.53]
1588[NH2+]=CN[C@@H](CCC(=O)[O-])C(=O)[O-]N-FORMIMINO-L-GLUTAMATE_out_converted.sdf0.3077898173933304173.148[-4.737, -4.71, -4.65, -4.539, -4.539, -4.535, -4.528, -4.506, -4.503, -4.495, -4.476, -4.465, -4.447, -4.411, -4.388, -4.388, -4.275, -4.248, -4.243, -4.197]
1589CCCCC[C@H](O)[C@H](CC=O)SC[C@H](NC(C)=O)C(=O)[O-]CPD-14707_out_converted.sdf0.383469994208983318.4150000000001[-6.024, -5.862, -5.774, -5.726, -5.67, -5.596, -5.593, -5.576, -5.572, -5.556, -5.541, -5.519, -5.492, -5.472, -5.45, -5.438, -5.409, -5.359, -5.321, -5.298]
1590Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OADENOSYL-P4_out_converted.sdf0.06478989159585868832.359[-10.008, -9.644, -9.53, -9.514, -9.461, -9.393, -9.37, -9.271, -9.142, -9.141, -9.131, -9.127, -9.123, -9.115, -9.11, -9.096, -9.024, -8.998, -8.958, -8.95]
1591C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-15505_out_converted.sdf0.6431504340591202430.62900000000036[-7.188, -7.048, -6.975, -6.919, -6.887, -6.863, -6.784, -6.743, -6.74, -6.725, -6.688, -6.564, -6.554, -6.55, -6.538, -6.428, -6.354, -6.34, -6.31, -6.18]
1592O=C1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1OCPD-365_out_converted.sdf0.26108575083182683178.14000000000001[-5.912, -5.3, -5.23, -5.144, -5.104, -5.051, -5.001, -4.991, -4.988, -4.962, -4.958, -4.957, -4.95, -4.939, -4.926, -4.911, -4.909, -4.881, -4.85, -4.83]
1593CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1OC00357_out_converted.sdf0.29728730129235176301.188[-6.698, -6.605, -6.207, -6.206, -6.188, -6.175, -6.094, -6.076, -6.076, -6.073, -6.004, -5.978, -5.95, -5.95, -5.948, -5.94, -5.858, -5.78, -5.651, -5.61]
1594O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)cc1FC21750_out_converted.sdf0.34647562599936454406.15200000000004[-7.82, -7.7, -7.684, -7.592, -7.493, -7.487, -7.448, -7.33, -7.044, -7.025, -7.022, -7.021, -6.993, -6.929, -6.923, -6.899, -6.888, -6.888, -6.791, -6.726]
1595[NH3+][C@@H](CCCC[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]SACCHAROPINE_out_converted.sdf0.3557820728994795275.281[-5.773, -5.757, -5.738, -5.663, -5.65, -5.648, -5.598, -5.592, -5.556, -5.547, -5.516, -5.51, -5.502, -5.502, -5.5, -5.48, -5.384, -5.372, -5.352, -5.33]
1596Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[nH]c(=O)[nH]c1=OCPD-1086_out_converted.sdf0.21796917552659792354.21200000000005[-6.856, -6.838, -6.821, -6.765, -6.744, -6.656, -6.646, -6.64, -6.629, -6.616, -6.439, -6.43, -6.422, -6.392, -6.379, -6.372, -6.354, -6.264, -6.242, -6.223]
1597C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)CCPD-7424_out_converted.sdf0.14059007015476202600.8840000000001[-6.401, -6.37, -6.34, -6.325, -6.325, -6.316, -6.315, -6.309, -6.275, -6.275, -6.205, -6.194, -6.186, -6.16, -6.144, -6.136, -6.133, -6.127, -6.071, -5.993]
1598CCCCCCCC/C=C\C/C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD0-1162_out_converted.sdf0.031846372591662286969.8380000000003[-7.449, -7.414, -7.389, -7.359, -7.29, -7.21, -7.203, -7.18, -7.162, -7.152, -7.136, -7.135, -7.072, -7.042, -7.034, -7.033, -7.02, -6.974, -6.946, -6.919]
1599Nc1c(N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=OCPD-602_out_converted.sdf0.2759712066461184352.196[-7.593, -7.485, -7.476, -7.291, -7.286, -7.194, -7.155, -7.144, -7.085, -7.003, -6.957, -6.919, -6.912, -6.908, -6.902, -6.877, -6.869, -6.824, -6.822, -6.778]
1600C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OCPD-12768_out_converted.sdf0.0221285764452420941249.5480000000005[-6.093, -6.063, -6.046, -6.024, -6.019, -6.006, -5.963, -5.949, -5.899, -5.814, -5.797, -5.791, -5.765, -5.75, -5.731, -5.73, -5.714, -5.679, -5.674, -5.609]
1601[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]TRYPANOTHIONE_out_converted.sdf0.02806626722146178724.8840000000002[-6.922, -6.869, -6.651, -6.617, -6.582, -6.544, -6.483, -6.478, -6.445, -6.439, -6.412, -6.412, -6.405, -6.404, -6.395, -6.388, -6.387, -6.382, -6.353, -6.35]
1602CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC[C@@]13C[C@@]4(C)C=C5C(=O)OC[C@]51[C@@](C)(C[C@@H]23)C4=OCPD-17341_out_converted.sdf0.5687828819165605410.5100000000002[-6.338, -6.292, -6.166, -6.144, -6.001, -5.984, -5.914, -5.865, -5.855, -5.812, -5.773, -5.766, -5.756, -5.719, -5.716, -5.623, -5.596, -5.565, -5.436, -5.275]
1603CCCCCC/C=C\CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-15652_out_converted.sdf0.03298502296000469973.8260000000004[-7.333, -7.225, -7.219, -7.139, -7.112, -7.096, -7.047, -7.046, -7.046, -7.022, -6.977, -6.976, -6.975, -6.941, -6.938, -6.928, -6.919, -6.911, -6.896, -6.878]
1604CC1=CC=C([C@@]2(C)CCCC2(C)C)CC1CPD-8243_out_converted.sdf0.5713976895933106204.35699999999997[-6.145, -5.972, -5.638, -5.561, -5.511, -5.473, -5.411, -5.366, -5.311, -5.281, -5.266, -5.266, -5.103, -5.073, -5.006, -4.988, -4.947, -4.92, -4.862, -4.842]
1605O=C1C[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc([O-])cc(O)c21CPD-7214_out_converted.sdf0.5837316424091366303.24600000000004[-8.265, -8.228, -7.911, -7.873, -7.798, -7.587, -7.548, -7.547, -7.446, -7.444, -7.331, -7.309, -7.279, -7.273, -7.27, -7.198, -7.175, -7.15, -7.076, -7.024]
1606C[C@@H](O)CSCCS(=O)(=O)[O-]2-R-HYDROXYPROPYL-COM_out_converted.sdf0.4832973841790948199.273[-4.547, -4.437, -4.423, -4.42, -4.287, -4.268, -4.267, -4.216, -4.209, -4.196, -4.192, -4.185, -4.108, -4.1, -4.096, -4.054, -4.02, -4.015, -4.007, -3.997]
1607C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO11-DEOXYCORTICOSTERONE_out_converted.sdf0.8398032346789407330.4680000000001[-7.808, -7.146, -6.873, -6.718, -6.717, -6.698, -6.68, -6.608, -6.48, -6.464, -6.456, -6.444, -6.403, -6.38, -6.372, -6.364, -6.327, -6.268, -6.215, -6.215]
1608CC1=C(/C=C\C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1CPD-13524_out_converted.sdf0.6605933879271789286.45900000000006[-6.556, -6.352, -6.192, -6.103, -6.088, -6.011, -6.003, -5.949, -5.919, -5.914, -5.912, -5.911, -5.871, -5.866, -5.676, -5.668, -5.647, -5.638, -5.611, -5.589]
1609O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12CPD-12726_out_converted.sdf0.5106223467843569286.23900000000003[-8.184, -7.8, -7.457, -7.423, -7.262, -7.243, -7.194, -7.183, -6.959, -6.954, -6.766, -6.737, -6.707, -6.696, -6.646, -6.622, -6.615, -6.593, -6.539, -6.434]
1610C=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O)C(=O)[O-]UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE_out_converted.sdf0.06429441417031424674.3780000000004[-9.173, -8.571, -8.481, -8.418, -8.359, -8.354, -8.348, -8.33, -8.286, -8.236, -8.234, -8.201, -8.187, -8.16, -8.097, -8.086, -8.006, -7.99, -7.977, -7.933]
1611Cc1ncc(COP(=O)([O-])[O-])c(N)n1AMINO-HYDROXYMETHYL-METHYL-PYR-P_out_converted.sdf0.6242230293057943217.12099999999998[-5.892, -5.854, -5.695, -5.618, -5.597, -5.401, -5.364, -5.319, -5.291, -5.284, -5.265, -5.228, -5.21, -5.187, -5.187, -5.154, -5.036, -5.025, -5.021, -4.988]
1612O=P([O-])([O-])OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1OCPD-1162_out_converted.sdf0.4132966293221408350.216[-7.392, -7.262, -7.178, -7.149, -7.118, -7.08, -7.066, -7.013, -6.985, -6.932, -6.912, -6.911, -6.87, -6.869, -6.687, -6.621, -6.6, -6.567, -6.542, -6.402]
1613CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16332_out_converted.sdf0.0268271259842809241013.8910000000005[-7.571, -7.302, -7.245, -7.209, -7.195, -7.177, -7.164, -7.135, -7.124, -7.121, -7.069, -7.067, -7.066, -7.048, -7.028, -6.991, -6.973, -6.97, -6.956, -6.936]
1614CC(=O)NCCc1c[nH]c2ccc(O)cc12N-ACETYL-SEROTONIN_out_converted.sdf0.731455078748337218.256[-6.721, -6.599, -6.552, -6.518, -6.317, -6.199, -6.155, -6.087, -6.085, -5.985, -5.955, -5.892, -5.873, -5.867, -5.849, -5.838, -5.835, -5.775, -5.756, -5.751]
1615C/C=C/CC(=O)[O-]CPD-20689_out_converted.sdf0.445851907096867599.109[-4.811, -4.258, -4.231, -4.149, -4.13, -4.068, -4.052, -4.032, -4.017, -3.959, -3.941, -3.935, -3.896, -3.878, -3.871, -3.834, -3.833, -3.753, -3.745, -3.67]
1616CC(C)Nc1nc(N)nc(Cl)n1CPD-801_out_converted.sdf0.7204616703797144187.63400000000001[-5.222, -5.138, -5.044, -4.919, -4.917, -4.9, -4.895, -4.84, -4.806, -4.712, -4.687, -4.676, -4.668, -4.632, -4.617, -4.604, -4.586, -4.531, -4.498, -4.452]
1617C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21CPD-16970_out_converted.sdf0.5434700333250064445.47900000000016[-9.477, -9.156, -9.09, -8.624, -8.353, -8.303, -8.225, -7.973, -7.898, -7.853, -7.835, -7.81, -7.789, -7.767, -7.761, -7.742, -7.718, -7.637, -7.539, -7.476]
1618OC/C=C\ClC06611_out_converted.sdf0.505700441737672792.525[-3.728, -3.585, -3.569, -3.412, -3.337, -3.331, -3.313, -3.312, -3.305, -3.302, -3.275, -3.249, -3.217, -3.126, -3.125, -3.086, -3.074, -3.069, -3.035, -2.964]
1619O=C([O-])[C@@H](COP(=O)([O-])[O-])OP(=O)([O-])[O-]23-DIPHOSPHOGLYCERATE_out_converted.sdf0.41781587175399426260.995[-5.685, -5.342, -5.328, -5.277, -5.276, -5.274, -5.262, -5.229, -5.22, -5.21, -5.169, -5.166, -5.162, -5.145, -5.131, -5.13, -5.113, -5.077, -5.056, -5.003]
1620Nc1nc2[nH]cc(C(=O)[O-])c2c(=O)[nH]1CPD-13043_out_converted.sdf0.4916919227970159193.14199999999997[-6.512, -6.287, -6.202, -6.135, -6.124, -5.935, -5.882, -5.843, -5.771, -5.769, -5.767, -5.758, -5.687, -5.684, -5.656, -5.586, -5.545, -5.496, -5.419]
1621COc1cc(O)c(C)c(C/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)c1OCPD-9872_out_converted.sdf0.06924481046903108767.2359999999999[-5.723, -5.645, -5.604, -5.581, -5.55, -5.548, -5.543, -5.535, -5.516, -5.482, -5.48, -5.468, -5.424, -5.388, -5.37, -5.358, -5.356, -5.345, -5.329, -5.328]
1622CN1C(=O)N(C)C2=NC(=O)N(C)[C@]2(O)C1=OCPD-16697_out_converted.sdf0.5529691339500932226.19199999999998[-6.183, -6.135, -6.065, -6.024, -6.018, -6.002, -5.991, -5.984, -5.983, -5.961, -5.859, -5.828, -5.82, -5.77, -5.767, -5.7, -5.699, -5.67, -5.615, -5.6]
1623CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)[O-]SUC-COA_out_converted.sdf0.05448164148723619862.5739999999998[-8.38, -8.329, -8.299, -8.275, -8.1, -8.063, -7.991, -7.983, -7.956, -7.946, -7.911, -7.853, -7.848, -7.829, -7.813, -7.811, -7.798, -7.796, -7.754, -7.746]
1624CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-5962_out_converted.sdf0.6958616348524285316.48500000000007[-7.295, -6.637, -6.616, -6.564, -6.556, -6.534, -6.498, -6.498, -6.408, -6.343, -6.323, -6.268, -6.172, -6.146, -6.134, -6.127, -6.112, -6.087, -6.057, -6.013]
1625O=C([O-])C(=O)COOH-PYR_out_converted.sdf0.38552086733754315103.05299999999998[-4.415, -4.152, -4.07, -4.055, -4.038, -4.033, -3.983, -3.98, -3.976, -3.924, -3.918, -3.895, -3.85, -3.758, -3.75, -3.728, -3.723, -3.635, -3.626, -3.607]
1626[NH3+][C@@H](CSCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]CPD-3740_out_converted.sdf0.3291218311356661254.33299999999997[-5.092, -4.961, -4.878, -4.859, -4.844, -4.831, -4.828, -4.812, -4.782, -4.762, -4.747, -4.73, -4.728, -4.702, -4.697, -4.665, -4.645, -4.591, -4.59, -4.58]
1627CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1CPD-15837_out_converted.sdf0.4148381473500292410.6420000000002[-6.962, -6.728, -6.684, -6.679, -6.631, -6.624, -6.61, -6.441, -6.425, -6.415, -6.392, -6.294, -6.287, -6.273, -6.269, -6.239, -6.212, -6.197, -6.192, -6.189]
1628CC(=O)N[C@H]1[C@@H](O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](NC(C)=O)[C@@H]1OCPD-14248_out_converted.sdf0.13225019502764024630.3930000000001[-9.487, -9.295, -9.222, -9.207, -9.184, -9.151, -9.008, -8.898, -8.808, -8.789, -8.77, -8.733, -8.73, -8.657, -8.624, -8.535, -8.526, -8.516, -8.502, -8.342]
1629O=C([O-])C1=C[C@H](O)OC(C(=O)[O-])=C1CPD-2542_out_converted.sdf0.4796303618860324184.10299999999995[-6.012, -5.942, -5.793, -5.719, -5.638, -5.636, -5.513, -5.506, -5.493, -5.371, -5.366, -5.352, -5.341, -5.32, -5.316, -5.305, -5.202, -5.193, -5.166, -5.079]
1630COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc32)cc1OC06520_out_converted.sdf0.808651126444094315.369[-7.669, -7.408, -7.206, -7.111, -6.882, -6.826, -6.764, -6.639, -6.618, -6.589, -6.572, -6.504, -6.467, -6.337, -6.315, -6.292, -6.282, -6.191, -6.161, -6.153]
1631N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)NCCCNCCCCNCCCNC(=O)CNC1=O)C(=O)OC16564_out_converted.sdf0.09391050628042494778.9559999999999[-6.635, -6.482, -6.355, -6.34, -6.337, -6.336, -6.333, -6.25, -6.237, -6.208, -6.17, -6.162, -6.158, -6.157, -6.153, -6.152, -6.12, -6.11, -6.097, -6.076]
1632O=[N+]([O-])c1ccccc1BENZENE-NO2_out_converted.sdf0.4200757446342405123.11099999999996[-6.394, -5.843, -5.463, -5.31, -5.302, -5.241, -4.876, -4.874, -4.84, -4.833, -4.807, -4.74, -4.736, -4.623, -4.562, -4.557, -4.554, -4.463, -4.294, -4.17]
1633NCCc1c[nH]c2cccc(OP(=O)(O)O)c12C21778_out_converted.sdf0.6132419738606651256.198[-6.268, -6.085, -5.808, -5.776, -5.703, -5.673, -5.668, -5.659, -5.629, -5.622, -5.606, -5.603, -5.6, -5.599, -5.588, -5.557, -5.535, -5.477, -5.424, -5.392]
1634OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O3-B-D-GALACTOSYL-SN-GLYCEROL_out_converted.sdf0.29295093609531386254.23500000000004[-5.658, -5.537, -5.501, -5.476, -5.451, -5.435, -5.425, -5.425, -5.393, -5.345, -5.334, -5.329, -5.324, -5.306, -5.292, -5.253, -5.231, -5.212, -5.193, -5.175]
1635O=C(O)CCCCCCCCCCCCCCCOC18218_out_converted.sdf0.4307173686123024272.42899999999986[-5.197, -5.013, -4.955, -4.946, -4.894, -4.84, -4.726, -4.723, -4.722, -4.709, -4.702, -4.698, -4.65, -4.639, -4.566, -4.551, -4.506, -4.501, -4.461, -4.437]
1636O=C([O-])[C@H]1[NH2+]CC[C@@H]1OCPD-664_out_converted.sdf0.38627895251946065131.131[-4.438, -4.412, -4.27, -4.173, -4.159, -4.156, -4.143, -4.075, -4.062, -4.025, -4.024, -4.02, -3.98, -3.892, -3.886, -3.88, -3.852, -3.826, -3.77, -3.748]
1637O=C([O-])C[C@H](O)[C@H](O)COCPD-16715_out_converted.sdf0.39140965829155544149.12199999999996[-5.086, -5.084, -5.019, -5.005, -4.859, -4.824, -4.8, -4.759, -4.708, -4.691, -4.573, -4.568, -4.56, -4.51, -4.453, -4.433, -4.388, -4.378, -4.37, -4.281]
1638CC(/C=C\C=C(/C)C(=O)O)=C/C=C\C=C(C)/C=C/C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC19867_out_converted.sdf0.17536553932920657490.54900000000026[-7.334, -6.86, -6.74, -6.57, -6.473, -6.387, -6.37, -6.353, -6.352, -6.339, -6.308, -6.27, -6.247, -6.194, -6.185, -6.166, -6.141, -6.124, -6.105, -6.093]
1639CC(=O)OC[C@H]([NH3+])C(=O)[O-]ACETYLSERINE_out_converted.sdf0.42787562905540477147.13[-4.736, -4.625, -4.618, -4.507, -4.486, -4.448, -4.44, -4.414, -4.395, -4.362, -4.33, -4.295, -4.234, -4.223, -4.22, -4.196, -4.102, -4.047, -3.998, -3.949]
1640O[C@@H]1C=CC(Br)=C[C@@H]1OC14844_out_converted.sdf0.5866867936970278191.024[-5.722, -5.338, -5.212, -5.148, -4.798, -4.623, -4.61, -4.53, -4.465, -4.452, -4.35, -4.285, -4.258, -4.234, -4.177, -4.173, -4.156, -4.133, -4.086, -4.08]
1641CC(C)(O)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1C20534_out_converted.sdf0.6011603650175134405.5820000000001[-8.381, -7.972, -7.848, -7.697, -7.635, -7.624, -7.504, -7.45, -7.415, -7.375, -7.344, -7.341, -7.266, -7.176, -7.121, -7.067, -7.013, -7.012, -7.008, -6.954]
1642C[C@@](O)(CCOP(=O)([O-])[O-])CC(=O)[O-]CPD-499_out_converted.sdf0.4793920623763916225.11299999999997[-5.504, -5.421, -5.364, -5.247, -5.228, -5.146, -5.145, -5.112, -5.108, -5.107, -5.105, -5.067, -5.051, -5.045, -5.041, -5.019, -4.978, -4.965, -4.949, -4.921]
1643C=C1/C=C/[C@@H](C(C)C)CC/C(C)=C/CC1CPD-9370_out_converted.sdf0.5333309654738588204.35699999999994[-3.886, -3.798, -3.766, -3.764, -3.703, -3.691, -3.619, -3.559, -3.505, -3.409, -3.405, -3.378, -3.378, -3.364, -3.363, -3.348, -3.316, -3.308, -3.158, -3.146]
1644C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)[O-]CPD-21813_out_converted.sdf0.5518376756543983367.4870000000001[-7.671, -7.386, -7.305, -7.293, -7.233, -7.215, -7.137, -7.107, -7.095, -7.044, -6.946, -6.88, -6.87, -6.848, -6.768, -6.722, -6.663, -6.644, -6.566, -6.561]
1645Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)[O-])cc1)CN27-8-DIHYDROPTEROATE_out_converted.sdf0.5843191886527465313.297[-8.397, -8.296, -8.189, -8.137, -8.073, -7.904, -7.881, -7.737, -7.677, -7.642, -7.558, -7.357, -7.276, -7.249, -7.235, -7.179, -7.144, -7.134, -7.096, -6.968]
1646CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=OCPD-14436_out_converted.sdf0.28640364313792954315.33000000000004[-6.927, -6.903, -6.875, -6.815, -6.702, -6.563, -6.506, -6.478, -6.457, -6.447, -6.435, -6.415, -6.369, -6.345, -6.154, -6.13, -6.113, -6.061, -6.044, -5.909]
1647CCCCCCCC/C=C/CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-19172_out_converted.sdf0.0295066882950922521025.9460000000001[-7.769, -7.537, -7.532, -7.501, -7.452, -7.311, -7.213, -7.178, -7.158, -7.157, -7.143, -7.138, -7.118, -7.062, -7.06, -7.057, -6.989, -6.988, -6.977, -6.964]
1648CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C/Cc1cccc(O)c1O2-OCTAPRENYL-6-HYDROXYPHENOL_out_converted.sdf0.09103636409706693655.0640000000004[-6.244, -6.153, -6.037, -6.022, -6.018, -5.963, -5.928, -5.927, -5.924, -5.923, -5.919, -5.9, -5.899, -5.898, -5.859, -5.853, -5.818, -5.796, -5.791, -5.763]
1649CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-3943_out_converted.sdf0.4952975670738487416.6900000000003[-7.717, -7.691, -7.661, -7.622, -7.497, -7.478, -7.365, -7.338, -7.312, -7.215, -7.182, -7.069, -7.058, -7.04, -7.032, -7.01, -6.988, -6.966, -6.941, -6.907]
1650COc1cc2c(c(O)c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2CPD-15634_out_converted.sdf0.7376482986514671302.282[-7.738, -7.004, -6.984, -6.888, -6.853, -6.814, -6.794, -6.761, -6.752, -6.722, -6.672, -6.646, -6.634, -6.606, -6.543, -6.342, -6.301, -6.282, -6.088, -6.02]
1651COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1CPD-4563_out_converted.sdf0.37015619314179005446.40800000000013[-8.864, -8.281, -8.244, -8.21, -8.185, -8.115, -8.041, -7.999, -7.97, -7.958, -7.882, -7.797, -7.764, -7.751, -7.739, -7.717, -7.652, -7.634, -7.634, -7.63]
1652CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[C@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO-_out_converted.sdf0.0338376271019996541053.5660000000005[-8.19, -7.931, -7.902, -7.87, -7.84, -7.808, -7.754, -7.754, -7.721, -7.698, -7.602, -7.597, -7.574, -7.559, -7.553, -7.542, -7.507, -7.495, -7.482, -7.42]
1653COc1cc(C=O)ccc1OVANILLIN_out_converted.sdf0.6477438574453785152.14899999999997[-5.97, -5.492, -5.483, -5.207, -5.192, -5.051, -4.997, -4.871, -4.864, -4.851, -4.792, -4.766, -4.747, -4.703, -4.7, -4.651, -4.64, -4.583, -4.546, -4.518]
1654O=C([O-])/C=C/c1c[nH]c2ccccc12CPD-11578_out_converted.sdf0.7091467847239923186.19[-6.508, -6.424, -6.282, -5.993, -5.908, -5.82, -5.806, -5.752, -5.664, -5.646, -5.592, -5.564, -5.517, -5.507, -5.489, -5.479, -5.469, -5.423, -5.349, -5.271]
1655CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CC21106_out_converted.sdf0.47012929888004784400.69100000000026[-7.586, -7.451, -7.221, -7.151, -7.027, -6.946, -6.943, -6.941, -6.926, -6.894, -6.782, -6.753, -6.739, -6.717, -6.691, -6.62, -6.576, -6.563, -6.557, -6.553]
1656CC(C)c1cccc(O)c1OCPD-14151_out_converted.sdf0.605576181424497152.19299999999996[-6.572, -6.091, -5.996, -5.953, -5.554, -5.303, -5.058, -5.048, -4.977, -4.938, -4.899, -4.876, -4.814, -4.79, -4.781, -4.757, -4.74, -4.66, -4.634, -4.552]
1657C[C@H](CCC[C@@H](C)C=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-10587_out_converted.sdf0.5505671215989894418.6620000000003[-8.026, -7.169, -7.147, -7.123, -7.105, -7.103, -7.078, -7.036, -6.97, -6.969, -6.96, -6.927, -6.899, -6.838, -6.815, -6.808, -6.774, -6.751, -6.666, -6.623]
1658CC(C)=CCC/C(C)=C/C=OGERANIAL_out_converted.sdf0.34370646240024516152.237[-5.251, -4.489, -4.464, -4.446, -4.424, -4.417, -4.407, -4.247, -4.238, -4.236, -4.201, -4.192, -4.186, -4.185, -4.16, -4.157, -4.12, -4.098, -4.092, -4.065]
1659CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C20A-20B-DIHYDROXY-CHOLESTEROL_out_converted.sdf0.5185469404680249418.66200000000026[-7.857, -7.805, -7.786, -7.516, -7.394, -7.246, -7.242, -7.242, -7.237, -7.234, -7.143, -7.143, -7.054, -7.053, -7.009, -6.98, -6.936, -6.905, -6.807, -6.804]
1660O=C([O-])CCCCCCCCCCCCCCCCCOCPD-17640_out_converted.sdf0.41336185031820305299.47499999999997[-4.96, -4.895, -4.771, -4.766, -4.66, -4.583, -4.543, -4.509, -4.501, -4.478, -4.477, -4.472, -4.426, -4.405, -4.4, -4.378, -4.359, -4.341, -4.302, -4.278]
1661CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1CPD-533_out_converted.sdf0.06858229804910852871.6489999999997[-8.979, -8.682, -8.649, -8.495, -8.418, -8.366, -8.324, -8.317, -8.287, -8.253, -8.247, -8.242, -8.226, -8.214, -8.197, -8.193, -8.175, -8.102, -8.093, -8.039]
1662C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1[C@H](O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)CCPD-14478_out_converted.sdf0.3370541984282436520.6190000000004[-5.721, -5.208, -5.082, -5.0, -4.955, -4.813, -4.812, -4.787, -4.664, -4.639, -4.632, -4.632, -4.601, -4.453, -4.433, -4.389, -4.367, -4.357, -4.33, -4.141]
1663Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1CPD-13025_out_converted.sdf0.38704670523942886361.2070000000001[-7.485, -7.43, -7.411, -7.362, -7.306, -7.262, -7.239, -7.147, -7.122, -7.076, -7.031, -6.955, -6.908, -6.896, -6.853, -6.844, -6.751, -6.69, -6.661, -6.61]
1664CCCCCCCC/C=C/C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC21935_out_converted.sdf0.0270219006178910141029.9780000000003[-7.124, -7.093, -7.074, -6.993, -6.977, -6.895, -6.845, -6.837, -6.813, -6.793, -6.786, -6.769, -6.735, -6.726, -6.715, -6.693, -6.683, -6.681, -6.675, -6.661]
1665C=C(O[P@@](=O)([O-])C(=O)[O-])C(=O)[O-]1-CARBOXYVINYL-CARBOXYPHOSPHONATE_out_converted.sdf0.26671248943086023193.02699999999996[-5.638, -5.382, -5.374, -5.303, -5.288, -5.259, -5.053, -5.033, -5.014, -4.979, -4.93, -4.895, -4.823, -4.808, -4.801, -4.794, -4.775, -4.773, -4.77, -4.739]
1666O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4cc(O)c(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1OC16354_out_converted.sdf0.02702045135328273951.8130000000009[-10.782, -10.562, -10.541, -10.397, -10.24, -10.155, -10.037, -9.998, -9.977, -9.943, -9.904, -9.833, -9.833, -9.806, -9.783, -9.691, -9.636, -9.635, -9.576, -9.496]
1667CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO[P@](=O)([O-])OP(=O)([O-])[O-]ALL-TRANS-PENTAPRENYL-DIPHOSPHATE_out_converted.sdf0.16718615078271187515.5440000000002[-5.978, -5.7, -5.614, -5.527, -5.527, -5.515, -5.498, -5.496, -5.471, -5.444, -5.438, -5.419, -5.407, -5.398, -5.388, -5.335, -5.333, -5.329, -5.321, -5.234]
1668C[S@](=O)CCCCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCPDQT-284_out_converted.sdf0.07379029589055404450.53300000000013[-7.008, -6.838, -6.722, -6.706, -6.65, -6.562, -6.509, -6.464, -6.459, -6.441, -6.362, -6.343, -6.321, -6.3, -6.271, -6.219, -6.141, -6.134, -6.108, -6.084]
1669[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1)C(=O)[O-]CPD-11398_out_converted.sdf0.23221479740702616951.9880000000003[-7.247, -7.236, -7.171, -7.101, -7.066, -7.063, -7.029, -7.023, -7.019, -6.985, -6.875, -6.865, -6.847, -6.827, -6.81, -6.775, -6.741, -6.718, -6.717, -6.704]
1670CC(=O)N[C@@H](CC[P@](C)(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]CPD-18590_out_converted.sdf0.33196890354308695405.3880000000002[-7.382, -6.922, -6.769, -6.743, -6.721, -6.684, -6.678, -6.634, -6.613, -6.596, -6.592, -6.559, -6.538, -6.537, -6.52, -6.515, -6.499, -6.469, -6.465, -6.426]
1671[O-]c1cc(Cl)ccc1Cl25-DICHLOROPHENOL_out_converted.sdf0.572013700726292161.995[-5.958, -5.597, -5.565, -4.972, -4.907, -4.821, -4.792, -4.753, -4.641, -4.631, -4.59, -4.528, -4.508, -4.504, -4.389, -4.315, -4.231, -4.22, -4.207, -4.205]
1672N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OCPD-11402_out_converted.sdf0.18627332708452438826.0920000000003[-7.71, -7.621, -7.59, -7.583, -7.534, -7.521, -7.513, -7.489, -7.487, -7.471, -7.468, -7.46, -7.421, -7.421, -7.411, -7.396, -7.347, -7.331, -7.323, -7.306]
1673O=C([O-])[C@@H]1CSC(c2c[nH]c3ccccc23)=N1INDOLE-CARBOXY-HYDRO-THIAZOLE_out_converted.sdf0.8497216336236786245.28300000000004[-7.65, -7.236, -6.841, -6.802, -6.702, -6.592, -6.564, -6.55, -6.539, -6.276, -6.247, -6.245, -6.193, -6.154, -6.142, -6.108, -6.083, -6.061, -6.047, -5.966]
1674O=C([O-])COGLYCOLLATE_out_converted.sdf0.3819786157444406475.04299999999999[-3.893, -3.799, -3.678, -3.436, -3.366, -3.365, -3.336, -3.308, -3.279, -3.222, -3.206, -3.204, -3.173, -3.17, -3.147, -3.13, -3.117, -3.045, -3.021, -2.984]
1675CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccc(O)cc1CPD-10600_out_converted.sdf0.025492486555469998925.6529999999999[-8.897, -8.865, -8.741, -8.678, -8.652, -8.629, -8.582, -8.558, -8.542, -8.522, -8.466, -8.466, -8.457, -8.451, -8.405, -8.405, -8.387, -8.378, -8.272, -8.157]
1676CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCPD-22035_out_converted.sdf0.06028999995287867624.0919999999999[-5.699, -5.524, -5.479, -5.349, -5.297, -5.259, -5.23, -5.201, -5.199, -5.163, -5.15, -5.104, -5.052, -5.035, -5.024, -5.022, -5.017, -4.983, -4.966, -4.948]
1677C=C/C(C)=C\CC=C(C)CCPD-4903_out_converted.sdf0.4113821018792434136.23799999999997[-5.311, -4.777, -4.483, -4.391, -4.305, -4.182, -4.169, -4.125, -4.123, -4.077, -4.077, -4.031, -4.023, -3.999, -3.95, -3.932, -3.926, -3.914, -3.807, -3.799]
1678CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@]4(C)C(=O)[O-])[C@H]3CC[C@]12CCPD-21724_out_converted.sdf0.5313558153761543443.6920000000003[-6.615, -6.612, -6.558, -6.506, -6.383, -6.347, -6.267, -6.155, -6.124, -6.107, -5.961, -5.864, -5.859, -5.858, -5.819, -5.812, -5.805, -5.794, -5.763, -5.717]
1679C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)OCPD-15229_out_converted.sdf0.12407467108312233564.5500000000002[-7.378, -7.162, -7.022, -6.994, -6.943, -6.811, -6.805, -6.736, -6.714, -6.681, -6.661, -6.639, -6.636, -6.628, -6.617, -6.61, -6.524, -6.512, -6.4, -6.397]
1680Nc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1CPD0-889_out_converted.sdf0.5518870119062024264.23699999999997[-7.087, -6.923, -6.851, -6.726, -6.666, -6.577, -6.51, -6.494, -6.436, -6.414, -6.398, -6.393, -6.371, -6.274, -6.161, -6.115, -6.114, -6.098, -6.047, -5.9]
1681COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OCPD-14856_out_converted.sdf0.7018892881992465374.34500000000014[-6.881, -6.783, -6.767, -6.663, -6.572, -6.556, -6.529, -6.481, -6.337, -6.285, -6.246, -6.242, -6.176, -6.144, -6.131, -6.108, -6.047, -6.023, -6.013, -5.948]
1682C=Cc1ccc(O)c(O)c1C06224_out_converted.sdf0.5771067008440565136.14999999999998[-6.468, -6.382, -6.338, -6.144, -5.774, -5.546, -5.463, -5.367, -5.358, -5.139, -5.016, -4.956, -4.954, -4.942, -4.939, -4.933, -4.866, -4.802, -4.736, -4.637]
1683CCCCC/C=C\C/C=C\C[C@@H](O)[C@@H](O)C/C=C/CCCC(=O)OC14773_out_converted.sdf0.30572275377319935338.48800000000017[-5.688, -5.64, -5.638, -5.588, -5.487, -5.375, -5.366, -5.365, -5.36, -5.325, -5.311, -5.272, -5.247, -5.231, -5.178, -5.176, -5.151, -5.146, -5.146, -5.081]
1684O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc2-3)[C@H](O)[C@@H](O)[C@@H]1OCPD-16538_out_converted.sdf0.023633841926503227973.8190000000009[-10.918, -10.516, -10.386, -10.352, -10.301, -10.226, -10.162, -10.097, -10.04, -10.036, -9.998, -9.815, -9.814, -9.783, -9.747, -9.744, -9.718, -9.67, -9.648, -9.578]
1685O=C([O-])[C@H]1O[C@H](O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OUDP-GLUCURONATE_out_converted.sdf0.14839875493043816577.2610000000003[-9.257, -8.846, -8.778, -8.741, -8.647, -8.524, -8.486, -8.45, -8.355, -8.348, -8.342, -8.268, -8.228, -8.159, -8.155, -8.123, -8.049, -8.008, -7.939, -7.897]
1686COc1c(-c2c(OC)c(O)c3cc4oc(C)cc(=O)c4c(O)c3c2O)c(O)c2c(O)c3c(=O)cc(C)oc3cc2c1OCPD-18244_out_converted.sdf0.1254291333769911574.4940000000004[-9.103, -8.644, -8.602, -8.551, -8.53, -8.49, -8.489, -8.451, -8.411, -8.367, -8.296, -8.219, -8.147, -8.141, -8.11, -8.105, -8.057, -7.944, -7.918, -4.287]
1687Cc1ncc(CO)c(C=O)c1OPYRIDOXAL_out_converted.sdf0.6253009937932186167.164[-5.38, -5.375, -5.324, -5.192, -5.109, -5.071, -5.024, -5.016, -4.844, -4.828, -4.801, -4.764, -4.751, -4.742, -4.74, -4.731, -4.715, -4.681, -4.62, -4.533]
1688C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3CPD-14502_out_converted.sdf0.3403696608885236479.5900000000002[-7.901, -7.763, -7.642, -7.573, -7.443, -7.365, -7.312, -7.306, -7.264, -7.168, -7.111, -7.106, -7.083, -7.063, -6.957, -6.941, -6.929, -6.925, -6.914, -6.894]
1689C/C(=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@H](C)CCO[P@](=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CCCC(C)CCPD-17893_out_converted.sdf0.035028502447284341012.4679999999995[-6.199, -5.982, -5.914, -5.91, -5.888, -5.873, -5.86, -5.823, -5.811, -5.809, -5.794, -5.792, -5.781, -5.772, -5.769, -5.741, -5.73, -5.728, -5.708, -5.708]
1690C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1OCPD-10329_out_converted.sdf0.32621578128889733164.15699999999998[-5.301, -5.148, -4.879, -4.799, -4.774, -4.743, -4.737, -4.729, -4.707, -4.682, -4.648, -4.588, -4.56, -4.546, -4.537, -4.495, -4.491, -4.483, -4.463, -4.426]
1691CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21CPD-15267_out_converted.sdf0.8049994277176272349.43400000000014[-8.157, -7.797, -7.459, -7.23, -7.176, -7.114, -7.093, -7.079, -7.021, -7.004, -6.98, -6.977, -6.909, -6.625, -6.592, -6.582, -6.493, -6.425, -6.387, -6.372]
1692C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]CPD-407_out_converted.sdf0.4606855624892764217.20099999999996[-5.95, -5.558, -5.461, -5.387, -5.329, -5.268, -5.163, -5.133, -5.126, -5.113, -5.104, -5.097, -5.087, -5.057, -5.047, -5.017, -5.015, -5.002, -4.999]
1693Oc1cc(O)cc(-c2ccccc2)c1CPD-8991_out_converted.sdf0.7184688940221797186.21[-6.369, -6.366, -6.339, -6.321, -6.313, -6.156, -6.136, -6.099, -6.095, -6.094, -5.922, -5.694, -5.675, -5.67, -5.654, -5.633, -5.629, -5.608, -5.596, -5.594]
1694CCCC(=O)[O-]BUTYRIC_ACID_out_converted.sdf0.4567546155956730487.09799999999998[-4.313, -4.008, -3.929, -3.927, -3.912, -3.892, -3.827, -3.813, -3.784, -3.76, -3.559, -3.552, -3.505, -3.453, -3.408, -3.357, -3.333, -3.295, -3.177, -3.153]
1695CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc21CPD-14818_out_converted.sdf0.5205463796980253454.6110000000003[-8.923, -8.402, -8.323, -8.255, -8.213, -8.135, -8.077, -8.046, -8.032, -7.917, -7.913, -7.913, -7.843, -7.584, -7.537, -7.491, -7.485, -7.472, -7.421, -7.312]
1696CCCC(=O)N[C@@H](CCO)C(=O)[O-]CPD-10803_out_converted.sdf0.5252251430303347188.20299999999997[-5.689, -4.985, -4.866, -4.819, -4.771, -4.755, -4.748, -4.743, -4.735, -4.692, -4.676, -4.671, -4.652, -4.629, -4.618, -4.616, -4.614, -4.611, -4.592, -4.581]
1697ClC=C(Cl)ClTRICHLOROETHENE_out_converted.sdf0.47377505861481944131.389[-3.719, -3.709, -3.672, -3.658, -3.588, -3.504, -3.296, -3.284, -3.272, -3.251, -3.245, -3.208, -3.145, -2.843, -2.839, -2.821, -2.816, -2.798, -2.77, -2.689]
1698CCc1cc(C(N)=O)ccn1CPD-19991_out_converted.sdf0.6756629608360725150.181[-5.714, -5.495, -5.437, -5.185, -5.099, -4.968, -4.948, -4.936, -4.91, -4.783, -4.712, -4.68, -4.661, -4.658, -4.622, -4.604, -4.571, -4.512, -4.452, -4.391]
1699[NH3+]CCCC=O4-AMINO-BUTYRALDEHYDE_out_converted.sdf0.356300376367947788.13[-3.967, -3.916, -3.893, -3.872, -3.803, -3.768, -3.751, -3.696, -3.633, -3.449, -3.433, -3.432, -3.364, -3.351, -3.26, -3.237, -3.143, -3.14, -3.09, -3.0]
1700CC(C)=CCOP(=O)([O-])[O-]CPD-14332_out_converted.sdf0.4272701765131348164.097[-4.98, -4.84, -4.828, -4.826, -4.541, -4.521, -4.47, -4.448, -4.389, -4.349, -4.345, -4.337, -4.335, -4.322, -4.301, -4.257, -4.195, -4.164, -4.137, -4.072]
1701CC/C=C\C/C=C/C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16179_out_converted.sdf0.025184102069916411056.0160000000003[-7.609, -7.583, -7.513, -7.507, -7.341, -7.303, -7.301, -7.282, -7.229, -7.21, -7.206, -7.151, -7.14, -7.123, -7.118, -7.111, -7.09, -7.056, -7.039, -6.983]
1702CC1(C)CC[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1CPD-16621_out_converted.sdf0.3913776689041084442.7280000000003[-8.052, -8.027, -7.886, -7.605, -7.521, -7.494, -7.452, -7.412, -7.277, -7.252, -7.229, -7.213, -7.156, -7.127, -7.098, -7.09, -6.968, -6.954, -6.936]
1703Cn1cnc2c1c(=O)[nH]c(=O)n2C3-7-DIMETHYLXANTHINE_out_converted.sdf0.5624722357827983180.16699999999997[-5.78, -5.458, -5.455, -5.391, -5.31, -5.297, -5.283, -5.202, -5.172, -5.171, -5.168, -5.16, -5.159, -5.13, -5.071, -5.064, -4.992, -4.98, -4.975, -4.967]
1704CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]CPD-10283_out_converted.sdf0.036450260808268971100.0690000000002[-6.913, -6.768, -6.722, -6.669, -6.667, -6.622, -6.577, -6.571, -6.568, -6.551, -6.539, -6.514, -6.504, -6.473, -6.465, -6.46, -6.441, -6.439, -6.437, -6.432]
1705Nc1ccccc1ANILINE_out_converted.sdf0.4800754634455598593.12899999999999[-5.669, -5.643, -5.567, -5.526, -5.429, -5.381, -5.357, -4.991, -4.965, -4.952, -4.902, -4.719, -4.574, -4.563, -4.214, -4.16, -4.144, -4.016, -4.006, -3.956]
1706NC(=O)Cc1c[nH]c2ccccc12CPD-237_out_converted.sdf0.7055931942393848174.203[-6.329, -6.187, -5.927, -5.892, -5.708, -5.66, -5.634, -5.614, -5.539, -5.516, -5.499, -5.46, -5.43, -5.34, -5.324, -5.317, -5.273, -5.209, -5.146, -5.119]
1707Cn1c2cssc-2c(N)c1=OCPD-17939_out_converted.sdf0.6282700034146055186.26099999999997[-5.034, -4.676, -4.391, -4.297, -4.27, -4.266, -4.262, -4.252, -4.21, -4.18, -4.178, -4.151, -4.131, -4.107, -4.075, -4.038, -4.033, -3.975, -3.974, -3.927]
1708O/N=C(/[S-])Cc1ccccc1PHENYLACETOTHIOHYDROXIMATE_out_converted.sdf0.23764542437395633166.22500000000002[-5.191, -5.149, -4.992, -4.974, -4.912, -4.867, -4.849, -4.819, -4.8, -4.784, -4.757, -4.6, -4.563, -4.471, -4.405, -4.393, -4.379, -4.366, -4.338, -4.194]
1709CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12CCPD-15457_out_converted.sdf0.16059318855007199754.9989999999998[-8.024, -7.981, -7.954, -7.898, -7.852, -7.69, -7.502, -7.41, -7.348, -7.272, -6.891, -6.872, -6.864, -6.812, -6.811, -6.81, -6.744, -6.734, -6.733, -6.726]
1710CC(C)=CCC[C@@H](C)CCOCPD-12877_out_converted.sdf0.6067463726043824156.269[-5.345, -4.881, -4.829, -4.582, -4.556, -4.442, -4.434, -4.404, -4.397, -4.388, -4.333, -4.33, -4.311, -4.3, -4.253, -4.219, -4.211, -4.176, -4.143, -4.073]
1711CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1OCPD-8046_out_converted.sdf0.3008482101750198194.18300000000002[-5.185, -5.182, -5.057, -5.028, -5.0, -4.919, -4.887, -4.859, -4.845, -4.769, -4.769, -4.749, -4.741, -4.735, -4.731, -4.684, -4.662, -4.638, -4.59, -4.571]
1712Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]17-AMINOMETHYL-7-DEAZAGUANINE_out_converted.sdf0.43107929185445903180.191[-6.228, -6.043, -5.853, -5.731, -5.662, -5.638, -5.574, -5.522, -5.495, -5.451, -5.41, -5.393, -5.272, -5.206, -5.185, -5.169, -5.16, -5.127, -5.105, -5.086]
1713C/C(C=O)=C\CC[C@H](C)/C=C/OCPD-22362_out_converted.sdf0.3889976898562119168.23600000000002[-5.303, -4.656, -4.517, -4.401, -4.38, -4.351, -4.341, -4.331, -4.299, -4.282, -4.249, -4.194, -4.192, -4.157, -4.154, -4.134, -4.132, -4.123, -4.113, -3.96]
1714COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCAPSAICIN_out_converted.sdf0.5388605597174689305.418[-6.18, -6.087, -6.08, -5.908, -5.903, -5.896, -5.885, -5.814, -5.754, -5.733, -5.643, -5.637, -5.614, -5.61, -5.598, -5.594, -5.569, -5.561, -5.559, -5.538]
1715C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CC17335_out_converted.sdf0.48951784060564757432.6450000000003[-7.605, -7.54, -7.506, -7.347, -7.132, -7.091, -7.021, -7.015, -6.936, -6.924, -6.915, -6.9, -6.896, -6.864, -6.837, -6.826, -6.808, -6.721, -6.697, -6.608]
1716CC(=O)N[C@@H](C)C(C)=OCPD-15903_out_converted.sdf0.5744087424843578129.159[-4.717, -4.662, -4.491, -4.485, -4.411, -4.386, -4.302, -4.186, -4.097, -4.087, -4.053, -4.036, -4.009, -4.0, -3.994, -3.989, -3.982, -3.922, -3.881, -3.85]
1717CC[C@@]12C=CC[N@@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]3217-O-DEACETYLVINDOLINE_out_converted.sdf0.4626440779291677415.51000000000016[-6.968, -6.818, -6.714, -6.638, -6.613, -6.443, -6.268, -6.192, -6.171, -6.16, -6.109, -6.017, -5.985, -5.958, -5.888, -5.85, -5.848, -5.842, -5.824, -5.81]
1718CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)CCPD-15419_out_converted.sdf0.2453829169914579568.5990000000003[-8.896, -8.549, -8.483, -8.408, -8.382, -8.308, -8.251, -8.233, -8.229, -8.216, -8.098, -8.07, -8.049, -8.044, -7.967, -7.939, -7.825, -7.751, -7.712, -7.682]
1719O=C(O)OH2CO3_out_converted.sdf0.4217263084106903662.02400000000001[-3.663, -3.422, -3.422, -3.384, -3.317, -3.198, -3.047, -3.043, -3.036, -3.016, -2.998, -2.952, -2.944, -2.927, -2.901, -2.866, -2.851, -2.846, -2.834, -2.794]
1720O=C([O-])/C=C\C(Cl)=C\C(=O)[O-]CPD-279_out_converted.sdf0.37223282740569963174.539[-5.329, -5.26, -5.24, -5.048, -5.038, -5.027, -5.021, -4.87, -4.82, -4.802, -4.789, -4.748, -4.544, -4.503, -4.499, -4.485, -4.407, -4.384, -4.364, -4.363]
1721Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1S-NORCOCLAURINE_out_converted.sdf0.6205514563560802272.324[-8.018, -7.615, -7.6, -7.436, -7.328, -7.317, -7.141, -7.086, -6.97, -6.88, -6.818, -6.637, -6.637, -6.436, -6.428, -6.425, -6.385, -6.299, -6.255, -6.23]
1722O=C1NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21CPD-11755_out_converted.sdf0.31798092318863413394.2170000000001[-8.696, -8.696, -8.501, -8.355, -8.347, -8.223, -8.159, -8.138, -8.083, -8.032, -7.881, -7.752, -7.744, -7.66, -7.642, -7.636, -7.606, -7.547, -7.427, -7.417]
1723O=C([O-])C(=O)[O-]OXALATE_out_converted.sdf0.287407971403825588.01799999999999[-4.208, -4.194, -4.156, -3.867, -3.866, -3.81, -3.788, -3.693, -3.693, -3.615, -3.591, -3.563, -3.554, -3.516, -3.482, -3.476, -3.475, -3.473, -3.42, -3.398]
1724CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)CCPD-8343_out_converted.sdf0.0957183216078422495.63800000000026[-5.528, -5.475, -5.289, -5.172, -5.139, -5.096, -5.096, -5.086, -5.077, -5.072, -5.058, -5.052, -5.051, -5.051, -5.042, -5.02, -5.012, -4.997, -4.973, -4.948]
1725O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1DITP_out_converted.sdf0.3426383788138223488.1350000000002[-8.175, -7.921, -7.908, -7.866, -7.769, -7.598, -7.58, -7.575, -7.54, -7.517, -7.513, -7.443, -7.333, -7.298, -7.296, -7.256, -7.223, -7.137, -7.03, -7.021]
1726O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c11-CHLORO-24-DINITROBENZENE_out_converted.sdf0.5431080805091585202.55299999999997[-5.894, -5.597, -5.419, -5.353, -5.331, -5.317, -5.283, -5.19, -5.154, -5.128, -5.124, -5.112, -5.094, -5.078, -5.055, -5.028, -5.014, -5.008, -4.96, -4.896]
1727C[C@H](/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-13697_out_converted.sdf0.063297113986561571116.0269999999994[-9.731, -9.72, -9.512, -9.383, -9.287, -9.24, -9.212, -9.156, -9.063, -9.048, -9.046, -9.011, -8.987, -8.937, -8.885, -8.876, -8.815, -8.805, -8.712, -8.656]
1728C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]43C)[C@@H]1CCC2=OBETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT_out_converted.sdf0.4244051061979483367.4870000000002[-8.46, -7.701, -7.634, -7.581, -7.556, -7.544, -7.517, -7.432, -7.405, -7.38, -7.296, -7.252, -7.238, -7.153, -7.033, -7.029, -7.018, -7.008, -6.948, -6.878]
1729CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CCPD-12495_out_converted.sdf0.4973072303711142432.6890000000003[-7.023, -6.991, -6.984, -6.872, -6.819, -6.814, -6.791, -6.786, -6.784, -6.782, -6.779, -6.761, -6.721, -6.712, -6.675, -6.661, -6.617, -6.516, -6.471, -6.387]
1730CC(C)(O)C(=O)[O-]CPD-19014_out_converted.sdf0.439382310988536103.097[-4.345, -4.234, -4.166, -4.118, -4.074, -3.996, -3.95, -3.928, -3.914, -3.9, -3.897, -3.88, -3.869, -3.798, -3.721, -3.634, -3.583, -3.557, -3.555, -3.481]
1731C[N+]1=CCCC1CPD-7994_out_converted.sdf0.3757586971218379684.14200000000001[-4.374, -4.067, -3.817, -3.764, -3.733, -3.729, -3.721, -3.639, -3.301, -3.226, -3.196, -3.171, -3.146, -3.13, -2.889, -2.842, -2.816, -2.812, -2.805, -2.726]
1732O=C([O-])C[C@@](O)(Cc1ccc(O)cc1)C(=O)[O-]CPD-17726_out_converted.sdf0.5872829471756998238.195[-6.438, -6.419, -6.257, -6.257, -6.202, -6.056, -6.051, -5.993, -5.945, -5.92, -5.782, -5.78, -5.775, -5.758, -5.756, -5.743, -5.724, -5.684, -5.675, -5.648]
1733CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]TETRADECANOYL-COA_out_converted.sdf0.05159525507331578973.8700000000003[-7.777, -7.728, -7.652, -7.615, -7.582, -7.568, -7.527, -7.518, -7.514, -7.514, -7.51, -7.508, -7.504, -7.466, -7.465, -7.447, -7.438, -7.431, -7.421, -7.41]
1734O=C([O-])CCSCPD-7673_out_converted.sdf0.460124511692713105.13799999999999[-3.609, -3.508, -3.245, -3.239, -3.235, -3.229, -3.22, -3.189, -3.178, -3.12, -3.112, -3.089, -3.002, -2.964, -2.839, -2.805, -2.781, -2.729, -2.681, -2.612]
1735CC(=O)N[C@@H]1[C@@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OUDP-MANNAC_out_converted.sdf0.12207059662771406605.3390000000003[-9.25, -8.778, -8.739, -8.713, -8.69, -8.635, -8.626, -8.623, -8.621, -8.575, -8.543, -8.474, -8.345, -8.301, -8.285, -8.176, -8.156, -8.108, -8.075, -8.058]
1736OCc1ccc2ccccc2c1C02909_out_converted.sdf0.6749317433965362158.2[-6.617, -6.154, -5.906, -5.872, -5.866, -5.861, -5.65, -5.585, -5.563, -5.419, -5.185, -5.163, -5.135, -5.131, -5.119, -4.962, -4.944, -4.936, -4.918, -4.917]
1737CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)CCPD-4162_out_converted.sdf0.4565998441610757412.7020000000003[-7.347, -7.225, -7.162, -7.095, -6.966, -6.898, -6.859, -6.771, -6.687, -6.684, -6.654, -6.638, -6.613, -6.583, -6.569, -6.565, -6.551, -6.511, -6.489, -6.45]
1738CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C(=C/c1ccccc1)CC(=O)[O-]E-PHENYLITACONYL-COA_out_converted.sdf0.03476158585321407950.6829999999999[-8.877, -8.825, -8.779, -8.765, -8.672, -8.632, -8.547, -8.535, -8.521, -8.473, -8.448, -8.426, -8.414, -8.41, -8.393, -8.386, -8.364, -8.307, -8.304, -8.273]
1739CC(=O)N[C@@H](CCC(=O)OP(=O)([O-])[O-])C(=O)[O-]N-ACETYL-GLUTAMYL-P_out_converted.sdf0.48221158497362765266.12199999999996[-5.758, -5.747, -5.676, -5.64, -5.616, -5.612, -5.537, -5.537, -5.516, -5.484, -5.481, -5.442, -5.41, -5.406, -5.381, -5.353, -5.333, -5.327, -5.283, -5.234]
1740OCCc1ccc(O)cc1CPD3O-4151_out_converted.sdf0.6377737015055097138.16599999999997[-6.718, -6.716, -5.774, -5.275, -5.243, -5.215, -5.086, -5.07, -5.051, -5.028, -5.013, -4.985, -4.963, -4.833, -4.455, -4.354, -4.342, -4.332, -4.322, -4.292]
1741O=CN[C@H]1CO[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1OUDP-L-ARA4-FORMYL-N_out_converted.sdf0.11454928683522801561.2860000000004[-9.04, -8.977, -8.932, -8.898, -8.76, -8.759, -8.638, -8.544, -8.539, -8.352, -8.347, -8.284, -8.252, -8.251, -8.238, -8.11, -8.033, -8.01, -7.983, -7.943]
1742COc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1OCCPD-9695_out_converted.sdf0.14813764415115602652.6020000000002[-8.066, -8.054, -8.048, -8.003, -7.94, -7.845, -7.841, -7.813, -7.81, -7.791, -7.779, -7.739, -7.706, -7.693, -7.691, -7.652, -7.644, -7.578, -7.558, -7.412]
1743O=C([O-])CC(CC(=O)[O-])C(=O)[O-]CPD-3571_out_converted.sdf0.41372237537621975173.09999999999997[-5.234, -5.2, -5.036, -4.992, -4.952, -4.918, -4.895, -4.87, -4.844, -4.775, -4.723, -4.719, -4.702, -4.651, -4.627, -4.617, -4.587, -4.562, -4.55, -4.484]
1744CCCCCC(=O)[O-]HEXANOATE_out_converted.sdf0.49476813713022383115.15199999999999[-5.34, -5.042, -4.7, -4.69, -4.63, -4.478, -4.419, -4.361, -4.33, -4.233, -4.169, -4.161, -4.057, -3.992, -3.991, -3.934, -3.847, -3.75, -3.702, -3.667]
1745O=C([O-])CC[C@H](O)C(=O)[O-]CPD-381_out_converted.sdf0.44574130903144393146.09799999999998[-5.39, -5.192, -5.079, -5.076, -4.948, -4.929, -4.901, -4.812, -4.62, -4.618, -4.598, -4.596, -4.54, -4.539, -4.43, -4.367, -4.34, -4.337, -4.294, -4.261]
1746C[C@H]1CO1S-12-EPOXYPROPANE_out_converted.sdf0.3672874408817204458.08[-2.978, -2.926, -2.897, -2.761, -2.756, -2.73, -2.698, -2.695, -2.694, -2.681, -2.636, -2.594, -2.59, -2.587, -2.551, -2.541, -2.537, -2.505, -2.473, -2.408]
1747CCCCCCCCCCCCCCCCCC=OCPD-55_out_converted.sdf0.232180879288938268.4849999999999[-4.767, -4.65, -4.617, -4.604, -4.496, -4.494, -4.49, -4.483, -4.461, -4.427, -4.416, -4.383, -4.371, -4.352, -4.325, -4.302, -4.302, -4.233, -4.182, -4.173]
1748CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/COOH-CROTONYL-COA_out_converted.sdf0.03928889536649958847.583[-8.315, -8.123, -8.116, -8.073, -8.072, -7.947, -7.909, -7.803, -7.788, -7.699, -7.689, -7.678, -7.672, -7.629, -7.601, -7.593, -7.576, -7.559, -7.559, -7.517]
1749CC/C=C\C/C=C/C/C=C\C/C=C/C/C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC16165_out_converted.sdf0.0274781708639913641051.9840000000004[-7.379, -7.3, -7.249, -7.181, -7.163, -7.152, -7.109, -7.068, -7.011, -6.994, -6.929, -6.925, -6.907, -6.898, -6.871, -6.865, -6.833, -6.829, -6.825, -6.803]
1750C[C@@H]1Nc2nc(N)[nH]c(=O)c2N(C=O)[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P@@](=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1FORMYL-THMPT_out_converted.sdf0.04446687512299063801.6760000000005[-8.812, -8.578, -8.566, -8.502, -8.488, -8.433, -8.424, -8.393, -8.383, -8.325, -8.321, -8.317, -8.281, -8.257, -8.24, -8.206, -8.189, -8.188, -8.176, -8.169]
1751CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1CPD-15951_out_converted.sdf0.07017258910106079651.117[-6.118, -5.999, -5.897, -5.864, -5.705, -5.683, -5.632, -5.63, -5.628, -5.608, -5.588, -5.585, -5.58, -5.542, -5.542, -5.53, -5.505, -5.489, -5.487, -5.472]
1752O=C([O-])C(=O)Cc1ccccc1PHENYL-PYRUVATE_out_converted.sdf0.5667933234125236163.152[-6.549, -6.054, -6.021, -5.973, -5.936, -5.921, -5.899, -5.86, -5.755, -5.735, -5.678, -5.659, -5.585, -5.573, -5.548, -5.426, -5.387, -5.381, -5.374, -5.226]
1753COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(O)c1OCPD-12571_out_converted.sdf0.6143216683113508315.257[-8.279, -7.937, -7.85, -7.744, -7.709, -7.628, -7.547, -7.445, -7.371, -7.348, -7.342, -7.113, -7.108, -7.051, -7.026, -6.969, -6.947, -6.945, -6.859, -6.83]
1754O=C([O-])C[C@H]1CCC(=O)[C@H]1C/C=C\CCOCPD-11260_out_converted.sdf0.6478535271192704225.26399999999998[-5.752, -5.476, -5.388, -5.374, -5.364, -5.258, -5.252, -5.181, -5.167, -5.144, -5.13, -5.066, -5.062, -5.052, -5.04, -5.036, -4.94, -4.931, -4.889, -4.816]
1755O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OIMP_out_converted.sdf0.4706220858439375346.192[-7.712, -7.591, -7.467, -7.407, -7.402, -7.341, -7.305, -7.206, -7.181, -7.15, -7.133, -7.115, -7.113, -7.082, -7.07, -7.037, -7.008, -6.96, -6.908, -6.779]
1756C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12CCPD-10505_out_converted.sdf0.0496656608181973641196.154[-9.764, -9.561, -9.501, -9.488, -9.248, -9.197, -9.168, -9.155, -9.104, -9.096, -9.091, -9.073, -9.011, -8.998, -8.901, -8.88, -8.84, -8.84, -8.839, -8.794]
1757O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(=O)cc-3oc2-c2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1OCPD-7870_out_converted.sdf0.05386213346374546711.5580000000008[-9.626, -9.472, -9.354, -9.079, -9.028, -8.988, -8.988, -8.881, -8.787, -8.759, -8.739, -8.608, -8.593, -8.572, -8.492, -8.401, -8.323, -8.318, -8.275, -8.212]
1758C[C@H](O)[C@H]([NH3+])C(=O)[O-]L-ALLO-THREONINE_out_converted.sdf0.3994043911789411119.11999999999999[-4.665, -4.64, -4.572, -4.288, -4.24, -4.23, -4.229, -4.182, -4.161, -4.073, -4.039, -4.008, -3.969, -3.961, -3.941, -3.922, -3.913, -3.906, -3.708, -3.697]
1759C[C@H](O)COC00583_out_converted.sdf0.4358349966110497476.095[-3.751, -3.709, -3.614, -3.612, -3.594, -3.547, -3.445, -3.36, -3.351, -3.308, -3.278, -3.265, -3.265, -3.251, -3.198, -3.155, -3.151, -3.135, -3.123, -3.07]
1760CC1=C[C@H](O/C=C(C)\C=C\C2=C(C)CCCC2(C)C)OC1=OCPD-14649_out_converted.sdf0.4241618149064878302.414[-7.291, -7.174, -7.058, -6.999, -6.865, -6.845, -6.803, -6.707, -6.672, -6.668, -6.651, -6.648, -6.62, -6.549, -6.502, -6.493, -6.484, -6.468, -6.456, -6.392]
1761CC(=O)C1=C(O)[C@@]2(O)C(O)=c3c(O)c4c(O)cc(O)cc4cc3=C[C@H]2[C@H](O)C1=OCPD-14360_out_converted.sdf0.2993464532561003400.3390000000001[-8.601, -8.009, -7.927, -7.725, -7.623, -7.615, -7.6, -7.523, -7.5, -7.407, -7.39, -7.375, -7.333, -7.119, -7.045, -7.022, -6.989, -6.984, -6.969, -6.919]
1762CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\Cc1cc(C(=O)[O-])cc(O)c1OCPD-9896_out_converted.sdf0.06902352372788183766.1840000000002[-6.675, -6.404, -6.338, -6.303, -6.256, -6.256, -6.226, -6.223, -6.22, -6.188, -6.182, -6.181, -6.16, -6.139, -6.137, -6.115, -6.098, -6.094, -6.077, -6.069]
1763O=[N+]([O-])c1ccc(CO)cc1CPD-702_out_converted.sdf0.5104912225456048153.137[-6.815, -5.49, -5.409, -5.356, -5.294, -5.237, -5.211, -5.21, -5.158, -5.054, -5.045, -4.988, -4.888, -4.859, -4.814, -4.738, -4.722, -4.653, -4.47, -4.317]
1764CCCCC[C@@H](CC=O)C(C)=OCPD-16994_out_converted.sdf0.4339274038721656170.25199999999998[-4.874, -4.705, -4.477, -4.362, -4.352, -4.335, -4.279, -4.264, -4.197, -4.162, -4.147, -4.095, -4.05, -4.047, -4.027, -4.018, -4.005, -3.994, -3.954, -3.951]
1765C[C@@H](O)C=OC05999_out_converted.sdf0.428219940592181474.07900000000001[-3.607, -3.521, -3.472, -3.445, -3.425, -3.41, -3.386, -3.379, -3.342, -3.331, -3.293, -3.285, -3.243, -3.184, -3.17, -3.166, -3.148, -3.145, -3.125, -3.034]
1766CC(C)=CCC/C(C)=C\C=C\C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(\C)CC/C=C(\C)CCC=C(C)CCPD-7524_out_converted.sdf0.12753519049123538.9040000000003[-4.56, -4.492, -4.417, -4.33, -4.257, -4.249, -4.247, -4.24, -4.234, -4.23, -4.228, -4.196, -4.187, -4.183, -4.183, -4.181, -4.169, -4.162, -4.105, -4.053]
1767CC1=C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@]23CC[C@@H]1C3CPD-4752_out_converted.sdf0.4761092204967885272.47599999999994[-7.008, -6.8, -6.46, -6.437, -6.377, -6.3, -6.254, -6.107, -6.064, -5.981, -5.88, -5.875, -5.827, -5.73, -5.72, -5.713, -5.654, -5.642, -5.603, -5.584]
1768CSCCCCCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC21650_out_converted.sdf0.12452351486256162383.5320000000001[-6.051, -5.984, -5.886, -5.804, -5.776, -5.692, -5.689, -5.674, -5.648, -5.642, -5.626, -5.575, -5.546, -5.474, -5.456, -5.452, -5.438, -5.399, -5.354, -5.337]
1769C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)[N@H+]2C1CPD-9216_out_converted.sdf0.3388599076658129560.7960000000002[-9.084, -8.689, -8.4, -8.322, -8.083, -8.045, -7.976, -7.97, -7.94, -7.92, -7.894, -7.866, -7.843, -7.827, -7.819, -7.787, -7.745, -7.719, -7.716, -7.65]
1770CCC[C@](C)(CCO)SC[C@H]([NH3+])C(=O)[O-]CPD-21108_out_converted.sdf0.565907289389445235.34899999999996[-4.775, -4.773, -4.719, -4.685, -4.661, -4.549, -4.547, -4.52, -4.502, -4.476, -4.44, -4.436, -4.428, -4.416, -4.394, -4.366, -4.347, -4.316, -4.291, -4.208]
1771OC[C@@H](O)[C@H](O)COCPD-12825_out_converted.sdf0.338933418507044122.11999999999999[-4.731, -4.725, -4.425, -4.418, -4.345, -4.332, -4.308, -4.305, -4.219, -4.213, -4.134, -4.104, -4.097, -4.093, -4.026, -4.022, -4.004, -3.971, -3.961, -3.938]
1772CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC[P@](C)(=O)[O-])C(=O)[O-]CPD-11749_out_converted.sdf0.3502123045816824364.3590000000001[-6.516, -6.111, -6.065, -6.013, -5.96, -5.958, -5.958, -5.922, -5.852, -5.838, -5.802, -5.793, -5.79, -5.787, -5.786, -5.762, -5.756, -5.756, -5.738, -5.71]
1773CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]ACETOACETYL-COA_out_converted.sdf0.04553990098265153847.583[-8.644, -8.507, -8.48, -8.478, -8.393, -8.381, -8.307, -8.293, -8.281, -8.245, -8.208, -8.195, -8.195, -8.188, -8.174, -8.17, -8.135, -8.116, -8.096, -8.038]
1774[NH3+][C@@H](CCCCNO)C(=O)[O-]CPD-265_out_converted.sdf0.2965940757179121162.189[-5.123, -4.892, -4.602, -4.549, -4.522, -4.46, -4.393, -4.358, -4.305, -4.303, -4.302, -4.25, -4.218, -4.139, -4.055, -4.045, -4.037, -4.004, -3.977, -3.962]
1775C/C=C(\N)C(=O)[O-]CPD-15056_out_converted.sdf0.41190151218042165100.09699999999998[-4.69, -4.452, -4.408, -4.356, -4.175, -4.175, -4.166, -4.13, -4.08, -3.916, -3.903, -3.902, -3.879, -3.816, -3.811, -3.725, -3.713, -3.711, -3.615, -3.607]
1776CC1=CC(=O)C=CC1=OCPD0-1156_out_converted.sdf0.44168670357001333122.12299999999998[-6.317, -5.987, -5.59, -5.584, -5.484, -5.373, -5.104, -5.054, -5.043, -4.917, -4.888, -4.84, -4.762, -4.709, -4.703, -4.693, -4.631, -4.563, -4.519, -4.46]
1777CSCCC/C(=N/O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]CPD-12391_out_converted.sdf0.15033193234714678309.4130000000001[-5.405, -5.343, -5.248, -5.013, -5.004, -4.941, -4.928, -4.927, -4.92, -4.904, -4.859, -4.843, -4.84, -4.839, -4.835, -4.795, -4.795, -4.791, -4.721, -4.684]
1778C=CC1=C(C)/C(=C/c2[nH]c(/C=c3/[nH]/c(=C\c4[nH]c(C=C)c(C)c4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)N=C1CPD-19710_out_converted.sdf0.3050434163764874576.6970000000005[-7.968, -7.964, -7.949, -7.871, -7.746, -7.713, -7.632, -7.609, -7.569, -7.543, -7.542, -7.472, -7.466, -7.403, -7.365, -7.264, -7.197, -7.164, -7.16, -7.14]
1779CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)O[C@H](C)[C@@H](NC(C)=O)[C@@H]1OCPD-14254_out_converted.sdf0.039129694420946641153.5139999999988[-6.57, -6.336, -6.331, -6.218, -6.202, -6.115, -6.044, -6.043, -6.043, -6.035, -6.025, -6.0, -5.953, -5.934, -5.896, -5.894, -5.884, -5.866, -5.863, -5.856]
1780COc1ccc([C@H](O)[C@H]2c3c(cc4c(c3O)OCO4)CCN2C)c(C=O)c1OCC21599_out_converted.sdf0.7363715582871811401.4150000000002[-7.467, -7.29, -7.272, -7.173, -7.148, -7.112, -7.01, -6.975, -6.922, -6.844, -6.764, -6.72, -6.692, -6.679, -6.671, -6.668, -6.611, -6.524, -6.521, -6.502]
1781[C-]#[N+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]CPD-20759_out_converted.sdf0.6806392352277308190.17799999999997[-5.598, -5.571, -5.52, -5.487, -5.434, -5.251, -5.162, -5.159, -5.089, -5.01, -4.977, -4.971, -4.971, -4.959, -4.949, -4.927, -4.915, -4.841, -4.814, -4.806]
1782N=C(CC(=O)[O-])C(=O)[O-]IMINOASPARTATE_out_converted.sdf0.4071238083143368129.07099999999997[-4.846, -4.782, -4.704, -4.673, -4.655, -4.626, -4.592, -4.553, -4.501, -4.491, -4.488, -4.477, -4.35, -4.294, -4.151, -4.145, -4.138, -4.045, -4.045, -4.039]
1783CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[P@](=O)([O-])O[P@](=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1OACETYL-ETCETERA-GLUCOSAMINYLDIPHOSPHOUND_out_converted.sdf0.0220459323589649971331.6539999999989[-6.808, -6.715, -6.682, -6.636, -6.514, -6.501, -6.295, -6.282, -6.271, -6.217, -6.201, -6.19, -6.174, -6.16, -6.138, -6.134, -6.13, -5.983, -5.947, -5.939]
1784CC(C)=CCC/C(C)=C/COP(=O)(O)OC21203_out_converted.sdf0.5474480496158306234.23199999999997[-5.418, -5.367, -5.361, -5.311, -5.28, -5.276, -5.256, -5.186, -5.18, -5.17, -5.144, -5.113, -5.093, -5.019, -5.015, -5.002, -4.97, -4.937, -4.891, -4.874]
1785CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]3-HYDROXY-ISOVALERYL-COA_out_converted.sdf0.05192589681067942863.6260000000001[-8.291, -8.191, -8.178, -8.129, -8.024, -7.993, -7.99, -7.981, -7.973, -7.965, -7.95, -7.915, -7.909, -7.9, -7.883, -7.847, -7.802, -7.775, -7.758, -7.735]
1786CCCCC/C=C\C/C=C/C/C=C\CCCCCCC(=O)[O-]CPD-8120_out_converted.sdf0.31155674700651087305.482[-5.175, -5.136, -5.103, -4.975, -4.938, -4.824, -4.705, -4.681, -4.671, -4.634, -4.628, -4.544, -4.539, -4.532, -4.527, -4.518, -4.514, -4.482, -4.394, -4.392]
1787CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO3-HYDROXY-PROPIONYL-COA_out_converted.sdf0.05097300990781594835.5719999999999[-8.291, -8.057, -8.046, -8.034, -7.998, -7.982, -7.951, -7.9, -7.848, -7.847, -7.83, -7.826, -7.787, -7.774, -7.754, -7.754, -7.745, -7.734, -7.664, -7.633]
1788COc1cccc2[nH]cc(C/C(=N\OS(=O)(=O)[O-])S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c124-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE_out_converted.sdf0.1083596125160412477.4930000000001[-8.255, -8.199, -8.0, -7.894, -7.875, -7.784, -7.714, -7.626, -7.562, -7.479, -7.478, -7.458, -7.379, -7.297, -7.275, -7.265, -7.203, -7.199, -7.19, -7.169]
1789Cc1coc2c1CC[C@@H](C)C2CPD-4981_out_converted.sdf0.5538926622601129150.22099999999998[-6.388, -5.559, -5.539, -5.475, -5.46, -5.271, -5.181, -5.054, -4.949, -4.894, -4.85, -4.637, -4.617, -4.602, -4.564, -4.506, -4.461, -4.443, -4.423, -4.373]
1790CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5C16578_out_converted.sdf0.3591442443848132461.4670000000001[-8.758, -8.313, -7.996, -7.939, -7.913, -7.89, -7.872, -7.834, -7.825, -7.769, -7.723, -7.6, -7.583, -7.543, -7.535, -7.53, -7.433, -7.4, -7.386, -7.341]
1791OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OIsomaltose_out_converted.sdf0.24325846760776557342.297[-7.091, -7.064, -7.016, -6.978, -6.963, -6.941, -6.906, -6.873, -6.854, -6.849, -6.825, -6.818, -6.798, -6.79, -6.766, -6.636, -6.635, -6.579, -6.564, -6.468]
1792Nc1ncnc2c1[nH]c(=O)n2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1CPD-15018_out_converted.sdf0.48722952717227735345.2080000000001[-7.722, -7.673, -7.633, -7.599, -7.573, -7.526, -7.507, -7.505, -7.502, -7.483, -7.398, -7.392, -7.39, -7.375, -7.305, -7.226, -7.096, -7.08, -7.067, -7.038]
1793NC(=O)N1c2ccccc2C=Cc2ccccc21C06868_out_converted.sdf
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