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8b3b8508b9d7371a1ce2b5a9f412c288e05596e9
embedding_atlas/data/splits_v2/split_test.csv
lingyuzeng 8b3b8508b9 first commit
2025-09-22 20:06:39 +08:00

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1idsmilesQEDselfiesSMILESMWTPSALogPHeavyAtomsScaffoldGroupKeyqedQED_binMW_binStrata
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16D01095[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(=O)NCN4CCCC4)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)cccc1[C@@]2(C)O0.3025327115135254[H][C@][C][C@@][Branch1][C][H][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][=C][C][=Branch1][C][=O][N][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@@][Ring2][Ring1][Branch1][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring2][Ring2][Branch1][Branch1][C][C][O]CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12527.5740000000002170.869999999999980.4698000000000022738O=C(NCN1CCCC1)C1=CC[C@@H]2C[C@@H]3Cc4ccccc4C(=O)C3=CC2C1=OO=C(NCN1CCCC1)C1=CC[C@@H]2C[C@@H]3Cc4ccccc4C(=O)C3=CC2C1=O0.302532711513525404(0, 4)
17D01099COC1=CC(=O)OC(/C=C/C2=CCCC=C2)C10.7016619692770393[C][O][C][=C][C][=Branch1][C][=O][O][C][Branch1][O][/C][=C][/C][=C][C][C][C][=C][Ring1][=Branch1][C][Ring1][#C]COC1=CC(=O)OC(/C=C/C2=CCCC=C2)C1232.2789999999999735.532.664800000000000517O=C1C=CCC(/C=C/C2=CCCC=C2)O1O=C1C=CCC(/C=C/C2=CCCC=C2)O10.701661969277039330(3, 0)
18D01105[H][C@]12SCC(CSc3nnnn3C)=C(C(=O)O)N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc10.1445382404294038[H][C@][S][C][C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][P][C][=Branch1][C][=O][C@@][Ring2][Ring1][Ring2][Branch1][C][H][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O645.6800000000003220.25999999999996-1.111999999999996544O=C1NCCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@H]23)c2ccccc2)C1=OO=C1NCCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@H]23)c2ccccc2)C1=O0.144538240429403804(0, 4)
19D01109[H][C@]12SCC(C)=C(C(=O)O)N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC10.4985490439835023[H][C@][S][C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1]CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1349.4120000000001112.730.3486000000000011324O=C(CC1=CCC=CC1)N[C@@H]1C(=O)N2C=CCS[C@H]12O=C(CC1=CCC=CC1)N[C@@H]1C(=O)N2C=CCS[C@H]120.498549043983502322(2, 2)
20D01114CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O0.6199399201095022[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][C][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][Ring1][=C][=O]CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O417.506000000000399.181.595530O=C1[C@@H](NCCCc2ccccc2)CCCN2CCCCN12O=C1[C@@H](NCCCc2ccccc2)CCCN2CCCCN120.619939920109502223(2, 3)
21D01125CC[C@@H](NC(C)C)[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc120.6786748472348153[C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][N][=Ring1][#Branch1]CC[C@@H](NC(C)C)[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12290.36385.352.043699999999999421O=c1ccc2ccccc2[nH]1O=c1ccc2ccccc2[nH]10.678674847234815331(3, 1)
22D01131[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C0.7288385619310166[H][C@@][C][C][C@][Branch1][C][O][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][C@@][Ring1][=N][Branch1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][H][C@@][Ring2][Ring1][Ring2][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][=N][C]CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C402.4870000000002597.740000000000012.56060000000000129O=C1C=C2CC[C@H]3[C@@H]4CCCC4CC(=O)[C@@H]3C2CC1O=C1C=C2CC[C@H]3[C@@H]4CCCC4CC(=O)[C@@H]3C2CC10.728838561931016633(3, 3)
23D01137[H][C@]12C[C@@]1([H])[C@]1([H])[C@](C)(CC[C@@]3([H])[C@@]1([H])[C@@]1([H])C[C@@]1([H])C1=CC(=O)CC[C@@]13C)[C@]21CCC(=O)O10.6002668837960434[H][C@][C][C@@][Ring1][Ring1][Branch1][C][H][C@][Branch1][C][H][C@][Branch1][C][C][Branch2][Ring2][=Branch1][C][C][C@@][Branch1][C][H][C@@][Ring1][=Branch2][Branch1][C][H][C@@][Branch1][C][H][C][C@@][Ring1][Ring2][Branch1][C][H][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][S][C][C@][Ring2][Ring1][N][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1]C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12366.5010000000001543.3700000000000054.30590000000000427O=C1C=C2C(CC1)[C@H]1CCC3[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]1[C@H]1C[C@@H]21O=C1C=C2C(CC1)[C@H]1CCC3[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]1[C@H]1C[C@@H]210.600266883796043422(2, 2)
24D01146[H][C@@]12C[C@@]3([H])O[C@@H](C4CCCCC4)O[C@@]3(C(=O)COC(=O)C(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C0.5046539264256359[H][C@@][C][C@@][Branch1][C][H][O][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C@@][Ring1][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@@][Ring2][Ring1][Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][H][C@@][Ring2][Ring1][#C][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][=N][C]CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C540.697000000000299.130000000000014.70390000000000539O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C3O[C@H](C4CCCCC4)O[C@@H]3C[C@H]21O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C3O[C@H](C4CCCCC4)O[C@@H]3C[C@H]210.504653926425635924(2, 4)
25D01151O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc120.1855322730316254[O][=C][Branch2][Ring1][P][O][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][=C][Ring1][#Branch2]O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12588.552000000000457.76.995000000000004542O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2ccccc12O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2ccccc120.185532273031625404(0, 4)
26D01162Nc1ccc(/N=N/c2ccccc2)c(N)n10.7511676712570862[N][C][=C][C][=C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C]Nc1ccc(/N=N/c2ccccc2)c(N)n1213.2440000000000389.649999999999992.661399999999999516c1ccc(/N=N/c2cccnc2)cc1c1ccc(/N=N/c2cccnc2)cc10.751167671257086240(4, 0)
27D01170CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl0.8291279321976416[C][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl318.8289999999999532.673.77770000000000321O=C1CN=C(c2ccccc2)c2ccsc2N1O=C1CN=C(c2ccccc2)c2ccsc2N10.829127932197641642(4, 2)
28D01183O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC10.8415175711014196[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][C][C][Ring1][Ring1]O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1324.811000000000132.673.93400000000000323O=C1CN=C(c2ccccc2)c2ccccc2N1CC1CC1O=C1CN=C(c2ccccc2)c2ccccc2N1CC1CC10.841517571101419642(4, 2)
29D01190CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O0.3245927294750396[C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][/C][=Branch1][P][=C][\C][C][C][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O358.46000000000004129.721.432600000000000324C1CC1C1CC10.324592729475039612(1, 2)
30D01194Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O0.199874123748593[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][C][Ring1][=Branch1][=O]Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O628.8139999999999120.04.32814000000000346O=C(COc1ccccc1)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)CN1CCCNC1=O)Cc1ccccc1O=C(COc1ccccc1)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)CN1CCCNC1=O)Cc1ccccc10.19987412374859304(0, 4)
31D01199[H][C@@]12CC(=O)N1[C@@H](C(=O)O)[C@](C)(Cn1ccnn1)S2(=O)=O0.6721670015102428[H][C@@][C][C][=Branch1][C][=O][N][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][S][Ring2][Ring1][C][=Branch1][C][=O][=O]C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O300.296122.45999999999998-1.52319999999999820O=C1C[C@@H]2N1CC(Cn1ccnn1)S2(=O)=OO=C1C[C@@H]2N1CC(Cn1ccnn1)S2(=O)=O0.672167001510242831(3, 1)
32D01207CCN(CCCc1ccccc1)CCCc1ccccc10.6503589923023259[C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]CCN(CCCc1ccccc1)CCCc1ccccc1281.4433.244.573900000000004521c1ccc(CCCNCCCc2ccccc2)cc1c1ccc(CCCNCCCc2ccccc2)cc10.650358992302325931(3, 1)
33D01217Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn10.7044044148957774[C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][#Branch1]Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1358.850000000000159.924.17592000000000424c1ccc(-c2cccnc2-c2cccnc2)cc1c1ccc(-c2cccnc2-c2cccnc2)cc10.704404414895777432(3, 2)
34D01224[H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C0.520631018455888[H][C@@][C][C][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C]CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2152.23717.072.40170000000000111O=C1C[C@H]2CCC1C2O=C1C[C@H]2CCC1C20.52063101845588820(2, 0)
35D01240[H][C@@]12[C@H](O)C[C@@]3([H])/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]1(C)CC[C@@]1([H])[C@H](C)[C@H](O)CC[C@]21C0.2472216940131739[H][C@@][C@H1][Branch1][C][O][C][C@@][Branch1][C][H][/C][=Branch1][P][=C][Branch1][=Branch2][\C][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@@][Ring2][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Branch1][C][H][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Ring2][Ring2][=Branch1][Ring1][=Branch2][C]CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O516.7190000000004104.060000000000025.666100000000005537C=C1CCC2C3CC[C@H]4CCCCC4[C@@H]3CC[C@@H]12C=C1CCC2C3CC[C@H]4CCCCC4[C@@H]3CC[C@@H]120.247221694013173904(0, 4)
36D01254O=C(O)c1nc(=O)[nH]c(=O)[nH]10.4423747823631191[O][=C][Branch1][C][O][C][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2]O=C(O)c1nc(=O)[nH]c(=O)[nH]1157.085115.90999999999997-1.843600000000000311O=c1nc[nH]c(=O)[nH]1O=c1nc[nH]c(=O)[nH]10.442374782363119110(1, 0)
37D01272[H]/C(=C(/[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@]([H])(C)C(C)C0.4931084974081086[H][/C][=Branch2][Branch1][#Branch2][=C][Branch1][C][/H][C@@][Branch1][C][H][Branch1][C][C][C@@][Branch1][C][H][C][C][C@@][Branch1][C][H][C][=C][C][=C][C][C@@][Branch1][C][H][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@@][Ring1][=N][Branch1][C][H][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][C@][Branch1][C][H][Branch1][C][C][C][Branch1][C][C][C]CC(C)[C@@H](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@]12C396.659000000000220.237.33080000000000929C1=C2CCCCC2[C@H]2CCC3CCC[C@H]3C2=C1C1=C2CCCCC2[C@H]2CCC3CCC[C@H]3C2=C10.493108497408108613(1, 3)
38D01285O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O0.3184070333040473[O][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O178.14000000000001107.22000000000001-3.013200000000000812O=C1CCCCO1O=C1CCCCO10.318407033304047300(0, 0)
39D01291[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3ccc(OC4CCCC4)cc3CC[C@@]21[H]0.7283713862390044[H][C@@][C][C][C@@][Branch1][C][O][Branch1][Ring1][C][#C][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@][Branch1][C][H][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][C][C@@][Ring2][Ring1][N][Ring1][P][H]C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C364.5290000000001729.465.22840000000000627c1cc2c(cc1OC1CCCC1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21c1cc2c(cc1OC1CCCC1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]210.728371386239004432(3, 2)
40D01294O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I0.1607061463313033[O][=C][Branch2][Ring1][S][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I]O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I1139.7640000000001132.799999999999986.84820000000000334O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc10.160706146331303304(0, 4)
41D01302O=C(CCNNC(=O)c1ccncc1)NCc1ccccc10.5263360770159846[O][=C][Branch1][P][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1298.34683.121.022499999999998922O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1O=C(CCNNC(=O)c1ccncc1)NCc1ccccc10.526336077015984621(2, 1)
42D01306CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc10.5809007791885076[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1329.48712.035.429400000000005625c1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc1c1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc10.580900779188507622(2, 2)
43D01311Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc10.4737861966401249[C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1513.677000000000263.0500000000000045.95092000000000637O=C(N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](n1cnnc1)C2)c1ccccc1)C1CCCCC1O=C(N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](n1cnnc1)C2)c1ccccc1)C1CCCCC10.473786196640124914(1, 4)
44D01315N=C(N)N1CCc2ccccc2C10.455159187663127[N][=C][Branch1][C][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]N=C(N)N1CCc2ccccc2C1175.2349999999999953.110000000000010.938169999999999513c1ccc2c(c1)CCNC2c1ccc2c(c1)CCNC20.45515918766312710(1, 0)
45D01319COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC20.8544146112857971[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N][Ring1][O][C][C][Ring2][Ring1][Ring1]COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2317.429000000000138.773.23810000000000223O=C1CCN2CCc3ccccc3C2C1O=C1CCN2CCc3ccccc3C2C10.854414611285797142(4, 2)
46D01323Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O0.9084929504991408[C][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=N][S][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O]Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O316.38283.213.72320000000000222c1ccc(-c2nccs2)cc1c1ccc(-c2nccs2)cc10.908492950499140842(4, 2)
47D01327[H][C@]12c3cc4c(cc3CCN3CCC[C@@]31C=C(OC)[C@@]2([H])OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)OCO40.4476247910169288[H][C@][C][=C][C][=C][Branch2][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][C][N][C][C][C][C@@][Ring1][Branch1][Ring1][=C][C][=C][Branch1][Ring1][O][C][C@@][Ring2][Ring1][Ring1][Branch1][C][H][O][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][O][C][O][C][O][Ring2][Ring2][Branch1]COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4545.6290000000004123.990000000000022.580739C1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1)OCO4C1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1)OCO40.447624791016928814(1, 4)
48D01330N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C20.8205033024916378[N][#C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O]N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2303.406000000000176.361.174279999999998922O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCCC1O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCCC10.820503302491637841(4, 1)
49D01334CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC10.1308089810523221[C][C][O][C][=Branch1][C][=O][C][N][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][/C][Branch1][C][N][=N][/O][C][=C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1]CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1473.5740000000003146.351.09980000000000334O=C(NCc1ccccc1)[C@@H]1CCN1C(=O)CC1CCCCC1O=C(NCc1ccccc1)[C@@H]1CCN1C(=O)CC1CCCCC10.130808981052322103(0, 3)
50D01337[H][C@@]1(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@]([H])(NC(=O)/C(=N\O)c5nsc(N)n5)[C@@]4([H])SC3)C2=O)CCNC10.093949177109606[H][C@@][Branch2][=Branch1][Ring1][N][C][C][/C][=Branch2][Branch1][#Branch1][=C][\C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@][Branch1][C][H][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Ring1][=N][\O][C][=N][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@@][Ring2][Ring1][C][Branch1][C][H][S][C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][S][=O][C][C][N][C][Ring2][Ring2][=Branch1]Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1534.5800000000003203.44-1.442199999999996436N=C(C(=O)N[C@@H]1C(=O)N2C=C(/C=C3\CCN([C@@H]4CCNC4)C3=O)CS[C@H]12)c1ncsn1N=C(C(=O)N[C@@H]1C(=O)N2C=C(/C=C3\CCN([C@@H]4CCNC4)C3=O)CS[C@H]12)c1ncsn10.09394917710960604(0, 4)
51D01342COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC10.3798624175213931[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S]COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1426.488000000000164.800000000000014.82660000000000431c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc10.379862417521393113(1, 3)
52D01345CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N0.7377751534580852[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][N]CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N303.3370000000000576.383.58840000000000122c1ccc(CNc2ccccc2)cc1c1ccc(CNc2ccccc2)cc10.737775153458085231(3, 1)
53D01348O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c10.7985696395658854[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][=C][Ring2][Ring1][C]O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1284.24676.223.24090000000000121c1ccc(-c2noc(-c3ccccc3)n2)cc1c1ccc(-c2noc(-c3ccccc3)n2)cc10.798569639565885441(4, 1)
54D01352O=C(O)CSCC(=O)NC1CCSC1=O0.7106680822752743[O][=C][Branch1][C][O][C][S][C][C][=Branch1][C][=O][N][C][C][C][S][C][Ring1][Branch1][=O]O=C(O)CSCC(=O)NC1CCSC1=O249.31383.47-0.04749999999999987615O=C1CCCS1O=C1CCCS10.710668082275274331(3, 1)
55D01356CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc10.4055796952281362[C][S][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][C][C][=C][Branch1][=C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2]CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1384.4970000000000763.600000000000015.16344000000000427O=C(/C=C/c1ccccc1)c1ccccc1O=C(/C=C/c1ccccc1)c1ccccc10.405579695228136213(1, 3)
56D01362CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C10.8604750415603676[C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O]CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1315.48223.474.26570000000000322c1csc(CCN[C@H]2CCc3ccccc3C2)c1c1csc(CCN[C@H]2CCc3ccccc3C2)c10.860475041560367642(4, 2)
57D01366Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]10.7472859639825712[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S@@][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1369.368000000000167.873.51522000000000125O=[S@](Cc1ccccn1)c1nc2ccccc2[nH]1O=[S@](Cc1ccccn1)c1nc2ccccc2[nH]10.747285963982571232(3, 2)
58D01372[H][C@@]12CCC[C@]1([H])[C@@H](C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C20.2296749085578938[H][C@@][C][C][C][C@][Ring1][Branch1][Branch1][C][H][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Branch1][C]CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1679.8629999999999179.562.445900000000003549O=C(CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CNC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)NC1CC1O=C(CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CNC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)NC1CC10.229674908557893804(0, 4)
59D01377[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(c3cccnc3)=CC[C@@]21[H]0.6887813871003827[H][C@@][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][H][C][C][C@][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][C@@][Ring2][Ring1][O][Ring1][N][H]C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12349.5180000000000333.1200000000000055.39860000000000526C1=C2CCCCC2[C@H]2CCC3C(c4cccnc4)=CC[C@H]3[C@@H]2C1C1=C2CCCCC2[C@H]2CCC3C(c4cccnc4)=CC[C@H]3[C@@H]2C10.688781387100382732(3, 2)
60D01383NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl0.8966858117841482[N][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch2][C][N][N][=C][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl267.6760000000000495.920000000000021.163099999999999418c1ccc(CCn2ncnn2)cc1c1ccc(CCn2ncnn2)cc10.896685811784148241(4, 1)
61D01386[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@]4([H])CC[C@H](N(C)C)[C@@H](C)O4)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@](C)(O)[C@@H](O)[C@H](C)O10.1747493275936286[H][C@][Branch2][#Branch1][N][O][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][H][Branch2][Branch1][P][O][C@H1][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@@][Branch1][C][H][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][Ring1][O][/C][=C][/C][=C][/C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C][O][C@@H1][Ring2][Ring2][P][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring2][Branch1][=N]CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O843.0649999999999195.379999999999972.325100000000009359O=C1CCC[C@@H](O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)CCC[C@@H](O[C@H]2CCCCO2)/C=C/C=C/CCO1O=C1CCC[C@@H](O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)CCC[C@@H](O[C@H]2CCCCO2)/C=C/C=C/CCO10.174749327593628604(0, 4)
62D01388CN1CCN2c3ccccc3Cc3ccccc3C2C10.7212588245608211[C][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1]CN1CCN2c3ccccc3Cc3ccccc3C2C1264.3726.483.083900000000001620c1ccc2c(c1)Cc1ccccc1N1CCNCC21c1ccc2c(c1)Cc1ccccc1N1CCNCC210.721258824560821131(3, 1)
63D01396[H][C@]1([C@@]2([H])c3c(cc4c(c3OC)OCO4)CCN2C)OC(=O)c2c1ccc(OC)c2OC0.7086818239336454[H][C@][Branch2][Ring1][=C][C@@][Branch1][C][H][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C][C][N][Ring1][S][C][O][C][=Branch1][C][=O][C][=C][Ring2][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C]COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C413.426000000000375.690000000000012.88180000000000130O=C1O[C@H]([C@@H]2NCCc3cc4c(cc32)OCO4)c2ccccc21O=C1O[C@H]([C@@H]2NCCc3cc4c(cc32)OCO4)c2ccccc210.708681823933645433(3, 3)
64D01399NC(=O)c1cn(Cc2c(F)cccc2F)nn10.8549954528788275[N][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=N][Ring1][=C]NC(=O)c1cn(Cc2c(F)cccc2F)nn1238.19773.800000000000010.703500000000000117c1ccc(Cn2ccnn2)cc1c1ccc(Cn2ccnn2)cc10.854995452878827540(4, 0)
65D01403O=C(O)CCSC[C@H]1O[C@@H]2O[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[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O0.025345330049662[O][=C][Branch1][C][O][C][C][S][C][C@H1][O][C@@H1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=N][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][O][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch2][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][O][C@H1][Ring2][Branch1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][O][O][C@@H1][Ring1][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring1][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring2][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Branch1][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][=Branch1][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][#Branch1][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Branch2][=C][C][S][C][C][C][=Branch1][C][=O][O]O=C(O)CCSC[C@H]1O[C@@H]2O[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[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O2002.1760000000024769.7600000000007-7.681600000000057128C1C[C@@H]2OC[C@H]1O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O2C1C[C@@H]2OC[C@H]1O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O20.02534533004966204(0, 4)
66D01405CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C20.7462318337051917[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring2]CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2373.4490000000000746.613.891000000000003626O=C(C1CC1)C(c1ccccc1)N1CCc2sccc2C1O=C(C1CC1)C(c1ccccc1)N1CCc2sccc2C10.746231833705191732(3, 2)
67D01411CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C10.7170507116408826[C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Ring1]CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1285.7740000000000612.474.25850000000000320c1ccc2c(c1)Oc1ccccc1C1CNCC21c1ccc2c(c1)Oc1ccccc1C1CNCC210.717050711640882631(3, 1)
68D01415C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O50.813193738638947[C][=C][C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][O][Ring1][N]C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5339.435000000000152.930000000000012.51250000000000125C=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5C=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O50.81319373863894742(4, 2)
69D01417COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl0.4203166354901654[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][O][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][Cl]COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl483.96000000000015125.390000000000012.431834O=C(NCc1ncccn1)c1cnc(N2CCCC2)nc1NCc1ccccc1O=C(NCc1ncccn1)c1cnc(N2CCCC2)nc1NCc1ccccc10.420316635490165414(1, 4)
70D01423Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO20.5613022950139055[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Cl][O][C][O][Ring2][Ring1][#Branch2]Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2454.91300000000024107.733.961240000000002829O=C(Cc1ccc2c(c1)OCO2)c1sccc1S(=O)(=O)Nc1ccno1O=C(Cc1ccc2c(c1)OCO2)c1sccc1S(=O)(=O)Nc1ccno10.561302295013905523(2, 3)
71D01428[H][C@@]12C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)C[C@@]1([H])C(=O)N(C)CCCC/C=C\[C@]1([H])C[C@@]1(C(=O)NS(=O)(=O)C1CC1)NC2=O0.2937239597833431[H][C@@][C][C@@H1][Branch2][Ring2][Branch2][O][C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch2][C][C@@][Ring2][Ring1][O][Branch1][C][H][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][/C][=C][\C@][Branch1][C][H][C][C@@][Ring1][Ring2][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][Ring2][Branch1][Branch1][=O]COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C749.956156.895.25412000000000552O=C1NCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nccs4)nc4ccccc34)C[C@@H]12O=C1NCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nccs4)nc4ccccc34)C[C@@H]120.293723959783343104(0, 4)
72D01432Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc120.3313105320722487[C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][O][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring2][C][Ring1][#Branch1]Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12470.613000000000357.866.33102000000000635c1ccc(-c2cc3ccccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1c1ccc(-c2cc3ccccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc10.331310532072248713(1, 3)
73D01438Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br0.608453797043233[C][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][C][=C][Ring1][=Branch2][O][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][C][Branch1][C][N][=C][Ring1][S][Br]Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br435.2850000000001120.639999999999994.71740000000000228c1ccc(Nc2nccc(Oc3ccccc3)n2)cc1c1ccc(Nc2nccc(Oc3ccccc3)n2)cc10.60845379704323323(2, 3)
74D01442Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O0.4921501033338166[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Ring1][O][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O]Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O437.52900000000017119.033.139040000000000531c1ccc(Nc2nccc(Nc3ccc4c[nH]nc4c3)n2)cc1c1ccc(Nc2nccc(Nc3ccc4c[nH]nc4c3)n2)cc10.492150103333816613(1, 3)
75D01446Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc10.2286715976780098[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][O][C][=C][Ring1][N]Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1349.4339999999999777.153.327220000000001426c1ccc(CNCCc2c[nH]c3ccccc23)cc1c1ccc(CNCCc2c[nH]c3ccccc23)cc10.228671597678009802(0, 2)
76D01450COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl0.3788289261994077[C][O][C][=C][C][Branch2][Ring2][O][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][S][O][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][P][Cl]COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl530.456000000000482.885.19038000000000536c1ccc(Nc2ccnc3cc(OCCCN4CCNCC4)ccc23)cc1c1ccc(Nc2ccnc3cc(OCCCN4CCNCC4)ccc23)cc10.378828926199407714(1, 4)
77D01455NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O0.0597664057401441[N][C][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][#Branch2][O][C][=Branch1][C][=O][N][C][C][N][C][N][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][Ring2][=Branch1][#Branch1][=O]NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O1047.2269999999996281.199999999999933.368500000000011677O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N1O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N10.059766405740144104(0, 4)
78D01466[H][C@]1([C@]([H])(C(=O)OC)c2ccccc2)CCCCN10.8123400616112665[H][C@][Branch2][Ring1][Branch1][C@][Branch1][C][H][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring2][Ring1][C]COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1233.3109999999999538.332.085299999999999717c1ccc(C[C@H]2CCCCN2)cc1c1ccc(C[C@H]2CCCCN2)cc10.812340061611266540(4, 0)
79D01482C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c10.2645675860464442[C][C@@H1][Branch2][Ring2][=N][O][C@H1][O][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][NH1][Ring1][#Branch2][C@H1][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C]C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1614.4110000000002129.914.36630000000000441O=c1nc(CN2CCO[C@H](OCc3ccccc3)[C@@H]2c2ccccc2)[nH][nH]1O=c1nc(CN2CCO[C@H](OCc3ccccc3)[C@@H]2c2ccccc2)[nH][nH]10.264567586046444204(0, 4)
80D01490CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC0.6504400105002709[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][\N][C][C][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][N][Ring1][S][C][=C][Ring2][Ring1][#Branch1][O][C][C]CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC397.5150000000001648.954.92520000000000529C(=C1\NCCc2ccccc21)\c1ccccc1C(=C1\NCCc2ccccc21)\c1ccccc10.650440010500270933(3, 3)
81D01502N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C10.8358049633327451[N][C@@H1][C][C][C][C][N][Branch2][Ring2][Branch1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][C][Cl][C][Ring2][Ring1][#Branch2]N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1393.846000000000188.563.14470000000000127O=c1ccn(C2CC2)c2cc(N3CCCCCC3)ccc12O=c1ccn(C2CC2)c2cc(N3CCCCCC3)ccc120.835804963332745143(4, 3)
82D01516CC(=O)O.CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N10.0136160511241002[C][C][=Branch1][C][=O][O].[C][C][=Branch1][C][=O][O].[C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1]CC(=O)O.CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N11443.6320000000005521.4599999999999-0.6052300000000101104O=C(CNC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)NCC(=O)N1CCCC1O=C(CNC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)NCC(=O)N1CCCC10.013616051124100204(0, 4)
83D01525C[N@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C50.7913895398394192[C][N@+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][C][Ring1][S]C[N@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5356.4420000000002366.761.669999999999999726O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O50.791389539839419242(4, 2)
84D01534C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc10.2599396772680937[C][#C][C][C][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C]C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1477.4810000000002207.299999999999950.981600000000000535c1ccc(CCc2cnc3ncncc3n2)cc1c1ccc(CCc2cnc3ncncc3n2)cc10.259939677268093703(0, 3)
85D01538Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o10.5072974072735446[C][C][=N][N][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][#C]Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1444.4230000000002152.240.911519999999999732O=C(NCc1ccccc1)c1cc(=O)[nH]c(CNC(=O)c2nnco2)n1O=C(NCc1ccccc1)c1cc(=O)[nH]c(CNC(=O)c2nnco2)n10.507297407273544623(2, 3)
86D01546[H][C@]1([C@]2([H])NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCCN)CNC2=O)C[C@H](O)NC(=N)N10.0949851639201637[H][C@][Branch2][=Branch1][Branch1][C@][Branch1][C][H][N][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][/N][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][C][C][N][C][N][C][Ring2][Ring2][Branch2][=O][C][C@H1][Branch1][C][O][N][C][=Branch1][C][=N][N][Ring2][Ring2][P]N=C1N[C@@H](O)C[C@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCCN)CNC2=O)N1685.6999999999997390.35999999999984-8.67313000000001348C=C1NC(=O)CNC(=O)CNC(=O)CCNC(=O)[C@H]([C@H]2CCNC(=N)N2)NC1=OC=C1NC(=O)CNC(=O)CNC(=O)CCNC(=O)[C@H]([C@H]2CCNC(=N)N2)NC1=O0.094985163920163704(0, 4)
87D01553c1ccc(CN(CC2=NCCN2)c2ccccc2)cc10.8998200956985529[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1265.3627.632.694900000000001420c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1c1ccc(CN(CC2=NCCN2)c2ccccc2)cc10.899820095698552941(4, 1)
88D01559CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n10.2310407817268838[C][C][C][S][C][=N][C][Branch2][Ring1][Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][N][=N][N][Branch2][Ring1][C][C@@H1][C][C@H1][Branch1][Branch1][O][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring1][S][=N][Ring2][Ring1][S]CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1522.5780000000002138.442.013699999999999636c1ccc([C@@H]2C[C@H]2Nc2ncnc3c2nnn3C2CCCC2)cc1c1ccc([C@@H]2C[C@H]2Nc2ncnc3c2nnn3C2CCCC2)cc10.231040781726883804(0, 4)
89D01563CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc10.242490769835421[C][C][O][C][=N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][C]CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1568.5420000000003155.589999999999974.70522000000000442O=C(OCc1coc(=O)o1)c1cccc2ncn(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c12O=C(OCc1coc(=O)o1)c1cccc2ncn(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c120.24249076983542104(0, 4)
90D01568CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c10.6621021756233523[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1]CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1421.3050000000000676.134.711200000000002527O=C(Nc1cccc(-c2ccccn2)c1)c1ccccc1O=C(Nc1cccc(-c2ccccn2)c1)c1ccccc10.662102175623352333(3, 3)
91D01573[H][C@](C)(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl0.5330554587335656[H][C@][Branch1][C][C][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl]C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl450.3450000000001477.995.03770000000000430c1ccc(COc2cncc(-c3cnn(C4CCNCC4)c3)c2)cc1c1ccc(COc2cncc(-c3cnn(C4CCNCC4)c3)c2)cc10.533055458733565623(2, 3)
92D01579[H][C@@]1(O[C@H]2/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC(=O)/C(CO[C@@H]3O[C@H](C)[C@@H](OC(=O)c4c(O)c(Cl)c(O)c(Cl)c4CC)[C@H](O)[C@@H]3OC)=C/C=C/C[C@H](O)/C(C)=C/[C@@H]2CC)OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O0.0655198478708427[H][C@@][Branch2][Branch2][Ring1][O][C@H1][/C][Branch1][C][C][=C][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][=Branch1][C][=O][/C][Branch2][Branch1][C][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O][C][=C][/C][=C][/C][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C@@H1][Ring2][Branch1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#Branch1][O]CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C1058.052266.659999999999976.2344000000000172O=C1OCC/C=C/C=C/[C@H](O[C@H]2CCCCO2)C/C=C/CC/C=C/C=C/1CO[C@H]1CC[C@H](OC(=O)c2ccccc2)CO1O=C1OCC/C=C/C=C/[C@H](O[C@H]2CCCCO2)C/C=C/CC/C=C/C=C/1CO[C@H]1CC[C@H](OC(=O)c2ccccc2)CO10.065519847870842704(0, 4)
93D01583CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F0.3330906331966006[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][=Branch2][F]CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F489.931000000000191.925.54420000000000433O=C(c1ccccc1)c1c[nH]c2ncc(-c3ccccc3)cc12O=C(c1ccccc1)c1c[nH]c2ncc(-c3ccccc3)cc120.333090633196600614(1, 4)
94D01588CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO10.152234084939085[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][O][Ring1][Ring2]CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1719.9240000000002158.472.58350000000000752O=C(CN1CCOCC1)N[C@@H](CCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)C1CO1O=C(CN1CCOCC1)N[C@@H](CCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)C1CO10.15223408493908504(0, 4)
95D01593O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs10.272537178442321[O][=C][Branch2][Ring1][N][O][C@H1][C][N+1][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][C][C][Ring1][S][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1]O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1484.6630000000002455.7600000000000054.66680000000000533O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs10.27253717844232104(0, 4)
96D01596COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc120.2213547523882581[C][O][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][O][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12555.516000000000345.597.130500000000008537c1ccc([C@@H](Cc2cccc3ccccc23)c2cnc3ccccc3c2)cc1c1ccc([C@@H](Cc2cccc3ccccc23)c2cnc3ccccc3c2)cc10.221354752388258104(0, 4)
97D01601O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc10.1560936140972599[O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1530.661000000000478.96.05330000000000639O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc10.156093614097259904(0, 4)
98D01606CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC10.4572933534123706[C][N][Branch1][C][C][C][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C@H1][C][C][O][C][Ring1][Branch1]CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1485.9470000000002388.610000000000014.38990000000000234c1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)ccc23)cc1c1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)ccc23)cc10.457293353412370614(1, 4)
99D01616Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no10.8593888562486871[C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][=N][O][Ring2][Ring1][=Branch1]Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1335.3410000000001112.741.4824223O=C(Nc1ccon1)C1=Cc2ccccc2S(=O)(=O)N1O=C(Nc1ccon1)C1=Cc2ccccc2S(=O)(=O)N10.859388856248687142(4, 2)
100D01623CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C10.5586112708639186[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][N][Branch1][O][C][C][Branch1][Ring1][C][C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][N][C][Ring1][S]CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1339.612000000000132.54.71170000000000424C1CNCNC1C1CNCNC10.558611270863918622(2, 2)
101D01634CCOC(=O)C1(c2ccccc2)CCCN(C)CC10.783320203559532[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][=C]CCOC(=O)C1(c2ccccc2)CCCN(C)CC1261.3649999999999529.542.60320000000000119c1ccc(C2CCCNCC2)cc1c1ccc(C2CCCNCC2)cc10.78332020355953241(4, 1)
102D01641COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C0.1078810328858633[C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][#C][C][=Branch1][C][=O][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C@H1][Ring1][#Branch1][C][=N][C][Branch2][#Branch1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Branch1][Ring1][C][=C][C][=C][NH1][C][Branch2][Ring1][P][C@@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][=C][C][=C][Ring2][Ring1][P][Ring2][Ring2][#Branch1][=C][NH1][Ring2][Ring2][#C][C][Branch1][C][C][C]COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C889.0169999999996174.639999999999968.60730000000000665c1cc2c(cc1-c1ccc3[nH]c([C@H]4N[C@@H]5CC[C@H]4C5)nc3c1)Cc1cc(-c3c[nH]c([C@@H]4CC5(CC5)CN4)n3)ccc1-2c1cc2c(cc1-c1ccc3[nH]c([C@H]4N[C@@H]5CC[C@H]4C5)nc3c1)Cc1cc(-c3c[nH]c([C@@H]4CC5(CC5)CN4)n3)ccc1-20.107881032885863304(0, 4)
103D01645OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O0.5291572262506437[O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O450.91500000000013108.610000000000011.613399999999999331c1cc(Cc2ccc(O[C@H]3CCOC3)cc2)cc([C@H]2CCCCO2)c1c1cc(Cc2ccc(O[C@H]3CCOC3)cc2)cc([C@H]2CCCCO2)c10.529157226250643723(2, 3)
104D01648OB1OCc2cc(F)ccc210.5315735345293469[O][B][O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2]OB1OCc2cc(F)ccc21151.93329.460.04339999999999999411B1OCc2ccccc21B1OCc2ccccc210.531573534529346920(2, 0)
105D01652C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C50.1252158273224996[C][=C][C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C@@H1][Branch2][Ring1][Branch2][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][C][C@@][Ring2][Ring2][Branch1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][C][Ring2][Ring2][=Branch1]C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5651.7940000000003126.770000000000041.863500000000002846c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)NCC[C@@]341c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)NCC[C@@]3410.125215827322499604(0, 4)
106D01655[H][C@@](CC)(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc10.4533184660974361[H][C@@][Branch1][Ring1][C][C][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1415.43200000000013101.380000000000023.754300000000001531O=c1c2ccccc2nc(CNc2ncnc3[nH]cnc23)n1-c1ccccc1O=c1c2ccccc2nc(CNc2ncnc3[nH]cnc23)n1-c1ccccc10.453318466097436113(1, 3)
107D01658[H][C@@]1([C@@H](C)O)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(OCC)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O0.0651615916689836[H][C@@][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][S][S][C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Ring2][=Branch1][Ring2][=O]CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1994.2079999999999365.66999999999996-3.044600000000013368O=C1CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1O=C1CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCC2)NC(=O)CN10.065161591668983604(0, 4)
108D01661Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC10.2788737905378975[C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][C][C][C][N][C][C][Ring1][=Branch1]Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1558.1480000000001105.240000000000016.36192000000000638c1ccc(Nc2ccnc(Nc3ccc(C4CCNCC4)cc3)n2)cc1c1ccc(Nc2ccnc(Nc3ccc(C4CCNCC4)cc3)n2)cc10.278873790537897504(0, 4)
109D01665COc1ccc(CN2CCNCC2)c(OC)c1OC0.8648076979782772[C][O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C]COc1ccc(CN2CCNCC2)c(OC)c1OC266.3409999999999542.960000000000011.117619c1ccc(CN2CCNCC2)cc1c1ccc(CN2CCNCC2)cc10.864807697978277241(4, 1)
110D01670O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC10.6830916301031819[O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O]O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1434.4710000000003486.372.347400000000000432O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC10.683091630103181933(3, 3)
111D01673COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O0.5490365970627806[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring1][=C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O]COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O426.8600000000003115.574.07190000000000230O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)NC1CC1O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)NC1CC10.549036597062780623(2, 3)
112D01677OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O0.2593069982474659[O][C][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][C][O][C][C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][=N][O]OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O486.4360000000001591.184.60810000000000532c1ccc(CCNCCCCCCOCCOCc2ccccc2)cc1c1ccc(CCNCCCCCCOCCOCc2ccccc2)cc10.259306998247465904(0, 4)
113D01685COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC0.3160404448493523[C][O][C][=C][C][Branch1][C][Br][=C][Branch2][Ring2][C][C][N+1][Branch2][Ring1][Branch1][C][C][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][C][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N][O][C]COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC511.5210000000004736.925.29230000000000532c1ccc(C[N+]2(CCOCCC3CCC4CC3C4)CCOCC2)cc1c1ccc(C[N+]2(CCOCCC3CCC4CC3C4)CCOCC2)cc10.316040444849352304(0, 4)
114D01692[H][C@@]12Cc3c(O)cccc3C[C@@]1([H])N(CCC)C[C@@H](NS(=O)(=O)N(CC)CC)C20.7418884276268264[H][C@@][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][C@@][Ring1][O][Branch1][C][H][N][Branch1][Ring2][C][C][C][C][C@@H1][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][Ring2][Ring1][N]CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21395.5690000000001372.880000000000012.13609999999999927c1ccc2c(c1)C[C@H]1CCCN[C@@H]1C2c1ccc2c(c1)C[C@H]1CCCN[C@@H]1C20.741888427626826433(3, 3)
115D01695COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C0.1402981854910489[C][O][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][Branch2][Branch1][=C][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][N][=C][Branch2][Ring1][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][NH1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1][C][Branch1][C][C][C]COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C738.8900000000001174.639999999999966.22200000000000654c1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1c1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc10.140298185491048904(0, 4)
116D01710O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]10.4284550784737121[O][=C][C][=C][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][C][C][N][C][C][N][Branch1][=C][C][=C][C][=C][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][=C]O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1433.577000000000148.574.72400000000000431O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]10.428455078473712113(1, 3)
117D01741CN(C)CC/C=C1\c2ccccc2CSc2ccccc210.8088707188299813[C][N][Branch1][C][C][C][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]CN(C)CC/C=C1\c2ccccc2CSc2ccccc21295.4513.244.67570000000000421C=C1c2ccccc2CSc2ccccc21C=C1c2ccccc2CSc2ccccc210.808870718829981341(4, 1)
118D01744[H][C@@]12CCC[C@]1([H])c1nnc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)n1C20.7796535298059158[H][C@@][C][C][C][C@][Ring1][Branch1][Branch1][C][H][C][=N][N][=C][Branch2][Ring1][S][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][N][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=C]FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)c1405.4680000000002537.1900000000000053.55890000000000229c1ccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)cc1c1ccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)cc10.779653529805915843(4, 3)
119D01752O=C1Nc2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc10.6717083693277883[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]O=C1Nc2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc1333.34378.793.372500000000001425O=C1Nc2ccccc2OC1(c1ccccc1)c1ccccc1O=C1Nc2ccccc2OC1(c1ccccc1)c1ccccc10.671708369327788332(3, 2)
120D01758CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]0.5159517647872774[C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=S+1][C][Ring1][=N][=C][Ring1][P].[Cl-1]CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]319.86119.3700000000000050.866599999999999821c1ccc2[s+]c3ccccc3nc2c1c1ccc2[s+]c3ccccc3nc2c10.515951764787277422(2, 2)
121D01761O=c1cc(O)c(Cl)c[nH]10.5657372151832191[O][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][NH1][Ring1][Branch2]O=c1cc(O)c(Cl)c[nH]1145.5450000000000253.0899999999999960.73389999999999989O=c1cccc[nH]1O=c1cccc[nH]10.565737215183219120(2, 0)
122D01774CCOC(=O)[N-]c1c[n+](N2CCOCC2)no10.6985325432291589[C][C][O][C][=Branch1][C][=O][N-1][C][=C][N+1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][O]CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1242.2349999999999382.780000000000020.0920000000000000817c1c[n+](N2CCOCC2)no1c1c[n+](N2CCOCC2)no10.698532543229158931(3, 1)
123D01779[H][C@@]12C[C@@H](Oc3nc4ccccc4c4ccccc34)CN1C(=O)[C@@H](NC(=O)c1cnc(C)cn1)CCCCC/C=C\[C@]1([H])C[C@@]1(C(=O)NS(=O)(=O)C1CC1)NC2=O0.1851505589764442[H][C@@][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][C][C][C][/C][=C][\C@][Branch1][C][H][C][C@@][Ring1][Ring2][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][Ring2][Branch1][#Branch1][=O]Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1765.8929999999999189.649999999999983.636920000000002655O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4ccccc34)CN2C1=O)c1cnccn1O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4ccccc34)CN2C1=O)c1cnccn10.185150558976444204(0, 4)
124D01787CCN(CC)CCOC(=O)c1ccc(N)cc1.[H][C@]12SC(C)(C)[C@H](C(=O)O)N1C(=O)[C@H]2NC(=O)Cc1ccccc10.2231959751601246[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1].[H][C@][S][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1570.7120000000003142.272.628200000000001440O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12.c1ccccc1O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12.c1ccccc10.223195975160124604(0, 4)
125D01800N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl0.6959433277746746[N][=C][C][C][C][N][Ring1][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl]N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl242.66692.810.2896716N=C1CCCN1Cc1cc(=O)[nH]c(=O)[nH]1N=C1CCCN1Cc1cc(=O)[nH]c(=O)[nH]10.695943327774674631(3, 1)
126D01814O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c10.0197982005557404[O][=C][Branch2][=C][=Branch2][O][C][C@H1][O][C][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Ring2][=Branch1][O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2]O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c11701.2060000000006777.98000000000054.838100000000016122O=C(OC[C@H]1OC(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@H](OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@@H](OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@@H]1OC(=O)c1cccc(OC(=O)c2ccccc2)c1)c1cccc(OC(=O)c2ccccc2)c1O=C(OC[C@H]1OC(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@H](OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@@H](OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@@H]1OC(=O)c1cccc(OC(=O)c2ccccc2)c1)c1cccc(OC(=O)c2ccccc2)c10.019798200555740404(0, 4)
127D01842[H][C@@]1(C(N)=O)CCCN1C(=O)[C@]([H])(Cc1cnc[nH]1)NC(=O)[C@]1([H])CCC(=O)N10.4703300603695735[H][C@@][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][H][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1]NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1362.3900000000002150.28-1.80809999999999626O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCCC2)N1O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCCC2)N10.470330060369573512(1, 2)
128D01877CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc10.3871750646343355[C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][N][=C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][Ring1][N][C][Ring1][#Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1]CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1562.7060000000004142.879999999999974.23960000000000338O=C1C(=Cc2ccc(C=C3C(=O)C4CCC3C4)cc2)C2CCC1C2O=C1C(=Cc2ccc(C=C3C(=O)C4CCC3C4)cc2)C2CCC1C20.387175064634335514(1, 4)
129D01933O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c10.7763463610501176[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1315.58741.135.29080000000000119O=C(Nc1ccccc1)Nc1ccccc1O=C(Nc1ccccc1)Nc1ccccc10.776346361050117642(4, 2)
130D01945O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc120.0907551048992574[O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Branch1][C][I][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2]O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12973.675000000000187.749.00059999999999933O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c10.090755104899257404(0, 4)
131D01960Cc1ccc(/C=C2/C(=O)C3(C)CCC2C3(C)C)cc10.6786560084660546[C][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][C]Cc1ccc(/C=C2/C(=O)C3(C)CCC2C3(C)C)cc1254.3729999999999617.074.40362000000000419O=C1/C(=C/c2ccccc2)C2CCC1C2O=C1/C(=C/c2ccccc2)C2CCC1C20.678656008466054631(3, 1)
132D01974OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O0.4045122533291335[O][C][C@H1][O][C@@H1][Branch2][Ring1][N][O][C][=C][C][Branch1][C][O][=C][C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][S][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O390.38800000000003139.840.4468999999999994628C(=C/c1cccc(O[C@H]2CCCCO2)c1)\c1ccccc1C(=C/c1cccc(O[C@H]2CCCCO2)c1)\c1ccccc10.404512253329133513(1, 3)
133D02002CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n10.379572117299691[C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C][C][O][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C]CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1496.6330000000002101.490000000000013.898000000000003235c1ccc(-c2nccnc2-c2ccccc2)cc1c1ccc(-c2nccnc2-c2ccccc2)cc10.37957211729969114(1, 4)
134D02008S=c1[nH]c2ccccc2s10.596342703094106[S][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]S=c1[nH]c2ccccc2s1167.2579999999999815.792.958890000000000210S=c1[nH]c2ccccc2s1S=c1[nH]c2ccccc2s10.59634270309410620(2, 0)
135D02016O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc210.4090145937435253[O][=C][/C][=Branch2][Ring1][=Branch2][=C][\N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][O]O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21422.3960000000001166.939999999999971.308228O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc210.409014593743525313(1, 3)
136D02021C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC10.2857389521919524[C][=C][C@@H1][C][C@][Ring1][Ring1][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=N][Ring1][#Branch1][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1]C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1748.299182.333.853800000000002351O=C(NC1(C(=O)NS(=O)(=O)C2CC2)CC1)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1O=C(NC1(C(=O)NS(=O)(=O)C2CC2)CC1)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN10.285738952191952404(0, 4)
137D02032CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c10.3061280755255257[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][=C][Ring2][Ring2][Branch1]CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1615.4910000000003133.994.76730000000000441O=C(NCCc1ccccc1)c1ccc2c(c1)CCN(C(=O)c1ccc3ccoc3c1)C2O=C(NCCc1ccccc1)c1ccc2c(c1)CCN(C(=O)c1ccc3ccoc3c1)C20.306128075525525704(0, 4)
138D02035[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@]12[H]0.7496125838587024[H][C@@][C][C][C@@][Branch1][C][O][Branch1][Ring1][C][#C][C@@][Ring1][Branch2][Branch1][Ring1][C][C][C][=C][C][=C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][O][Ring2][Ring1][#Branch1][H]C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC308.4210000000000537.33.72280000000000323O=C1C=C2CC[C@@H]3C(=C2CC1)C=CC1CCC[C@H]13O=C1C=C2CC[C@@H]3C(=C2CC1)C=CC1CCC[C@H]130.749612583858702432(3, 2)
139D02038Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c10.1094539183929175[O][C][=C][C][=C][C][Branch2][#Branch1][Branch1][C][=C][N][=C][Branch2][=Branch1][=Branch2][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][=C][C][Branch1][Ring2][NH1][Ring1][Branch1][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=N][C][=Branch2][Ring1][=Branch2][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring2][Branch2][NH1][Ring1][Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring2][N][=C][Ring2][Branch1][Ring1]Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1680.7640000000001138.280000000000039.76079999999999652C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)CC1C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)CC10.109453918392917504(0, 4)
140D02042C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O10.2951204363925523[C][C@][Branch2][Ring2][#C][C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][=C][Ring1][Branch2][O][Ring2][Ring2][Branch1]C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1534.4910000000002101.124.96780000000000438c1ccc(OC2CCN(c3ccc(OCC4Cn5ccnc5O4)cc3)CC2)cc1c1ccc(OC2CCN(c3ccc(OCC4Cn5ccnc5O4)cc3)CC2)cc10.295120436392552304(0, 4)
141D02048Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c10.3577237568173835[C][C][=C][C][Branch2][Ring1][P][N][C][=N][C][=N][C][=C][C][=C][Branch1][#C][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C][=C][N][N][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2]Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1480.53200000000027110.850000000000015.09352000000000336c1nc(Nc2ccc(Oc3ccn4ncnc4c3)cc2)c2cc(NC3=NCCO3)ccc2n1c1nc(Nc2ccc(Oc3ccn4ncnc4c3)cc2)c2cc(NC3=NCCO3)ccc2n10.357723756817383514(1, 4)
142D02054CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc120.5500210816153455[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Branch2][O][C][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12393.3990000000001795.710000000000013.85352000000000329c1ccc2c(Oc3ccc4ccoc4c3)ncnc2c1c1ccc2c(Oc3ccc4ccoc4c3)ncnc2c10.550021081615345523(2, 3)
143D02059C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/10.5381350943617238[C][=C][/C][O][C][C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][-/Ring2][Ring2][Ring1]C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1472.5890000000001768.740000000000014.96480000000000435C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/10.538135094361723823(2, 3)
144D02062CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn120.4465512202139589[C][C][#C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][=C][C][Branch1][C][N][=N][C][=C][N][Ring2][Ring1][=Branch2][Ring1][#Branch1]CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12465.5170000000001118.509999999999993.312600000000001535O=C(Nc1ccccn1)c1ccc(-c2nc([C@@H]3CCCN3)n3ccncc23)cc1O=C(Nc1ccccn1)c1ccc(-c2nc([C@@H]3CCCN3)n3ccncc23)cc10.446551220213958913(1, 3)
145D02066CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC10.6380121763709558[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=N][Ring1][N][N][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1]CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1434.5480000000002391.210000000000012.796432c1cc(Nc2ncc3ccn(C4CCCC4)c3n2)ncc1N1CCNCC1c1cc(Nc2ncc3ccn(C4CCCC4)c3n2)ncc1N1CCNCC10.638012176370955833(3, 3)
146D02070CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c10.7720798335370949[C][N][C][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring2][Ring1][Branch1]CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1345.39963.992.64560000000000124O=S(=O)(c1cccnc1)n1cccc1-c1ccccc1O=S(=O)(c1cccnc1)n1cccc1-c1ccccc10.772079833537094942(4, 2)
147D02074[H][C@@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@@H](C)CO20.7924971534172239[H][C@@][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C@@H1][Branch1][C][C][C][O][Ring2][Ring1][=N]C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12405.35700000000014100.869999999999990.962699999999999729O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1CCO[C@@H]1C2O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1CCO[C@@H]1C20.792497153417223943(4, 3)
148D02077Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc10.5581669450324386[C][N][N][=C][N][=C][Ring1][Branch1][C@H1][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=Branch1][=Branch1][=C][Ring1][N][Ring1][#Branch1][N][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1380.3580000000000688.490000000000012.628500000000000728O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccccc1)[C@H]2c1ncn[nH]1O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccccc1)[C@H]2c1ncn[nH]10.558166945032438622(2, 2)
149D02081CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F0.4888913017817663[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][C][=N][C][=N][C][=C][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][F]CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F412.4280000000000585.070000000000013.42900000000000231c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc10.488891301781766313(1, 3)
150D02084O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C20.742207162248136[O][=C][Branch2][Ring1][C][N][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][N][C][=Branch1][=Branch2][=C][Branch1][C][O][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][C@@H1][Ring1][Branch2][C][Ring1][P]O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2449.3850000000003100.871.634399999999999932O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C20.74220716224813633(3, 3)
151D02088CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o10.4585682353293902[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][Branch2][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2]CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1287.297106.020.640600000000000119O=S1(=O)CCN(/N=C/c2ccco2)CC1O=S1(=O)CCN(/N=C/c2ccco2)CC10.458568235329390211(1, 1)
152D02093N#Cc1ccc([C@H]2CCc3cncn32)c(F)c10.75036916148326[N][#C][C][=C][C][=C][Branch1][=N][C@H1][C][C][C][=C][N][=C][N][Ring1][Branch1][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C]N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1227.24241.612.4294817c1ccc([C@H]2CCc3cncn32)cc1c1ccc([C@H]2CCc3cncn32)cc10.7503691614832630(3, 0)
153D02097CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC10.3807792078379109[C][C][N][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=N][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2]CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1560.486000000000195.095.35440000000000438O=C(Nc1ccccc1)Nc1cc(Nc2ccc(N3CCNCC3)cc2)ncn1O=C(Nc1ccccc1)Nc1cc(Nc2ccc(N3CCNCC3)cc2)ncn10.380779207837910914(1, 4)
154D02100[H][C@@]12C[C@@]3([H])OC(C)=N[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C0.6756078663027949[H][C@@][C][C@@][Branch1][C][H][O][C][Branch1][C][C][=N][C@@][Ring1][#Branch1][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][C@@][Ring1][P][Branch1][C][C][C][C@][Branch1][C][H][Branch1][C][O][C@@][Branch1][C][H][C@@][Ring2][Ring1][=Branch2][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][=N][C]CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C441.5240000000002102.262.563232O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C3N=CO[C@@H]3C[C@H]21O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C3N=CO[C@@H]3C[C@H]210.675607866302794933(3, 3)
155D02104O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn10.3565891422869935[O][=C][Branch2][Ring2][#Branch2][/C][=C][\N][C][=N][C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=N][Ring2][Ring1][Ring1][N][N][C][=C][N][=C][C][=N][Ring1][=Branch1]O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1443.31197.623.38670000000000131O=C(/C=C\n1cnc(-c2ccccc2)n1)NNc1cnccn1O=C(/C=C\n1cnc(-c2ccccc2)n1)NNc1cnccn10.356589142286993513(1, 3)
156D02107C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc10.4505068915844373[C][C@H1][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1416.872000000000288.490000000000014.48350000000000230O=c1c2ccccc2cc(CNc2ncnc3[nH]cnc23)n1-c1ccccc1O=c1c2ccccc2cc(CNc2ncnc3[nH]cnc23)n1-c1ccccc10.450506891584437313(1, 3)
157D02111COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F0.157482219185411[C][O][C][=C][C][=C][C][Branch2][Branch1][S][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C@H1][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][Ring1][=O][=C][Ring2][Ring2][#Branch2][F]COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F631.5980000000003102.565.53502000000000345O=c1c(-c2ccccc2)cn(Cc2ccccc2)c(=O)n1CCc1ccccc1O=c1c(-c2ccccc2)cn(Cc2ccccc2)c(=O)n1CCc1ccccc10.15748221918541104(0, 4)
158D02115O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c10.2961647366588534[O][=C][Branch2][Ring2][O][N][C][=N][C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][S][Ring2][Ring1][#Branch1][C][=C][N][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring1][S]O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1649.6700000000003101.900000000000026.58140000000000742O=C(Nc1nc(-c2cccs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(N2CCCCC2)nc1O=C(Nc1nc(-c2cccs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(N2CCCCC2)nc10.296164736658853404(0, 4)
159D02118COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC0.2562259896707899[C][O][C][=C][C][Branch2][Branch1][#Branch1][N][C][=N][C][=C][Branch1][C][F][C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][Ring1][S][=N][Ring2][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Ring2][O][C]COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC580.4660000000002186.719999999999973.09450000000000140O=C1COc2ccc(Nc3ccnc(Nc4ccccc4)n3)nc2N1O=C1COc2ccc(Nc3ccnc(Nc4ccccc4)n3)nc2N10.256225989670789904(0, 4)
160D02121O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc10.6368222948475758[O][=C][Branch2][Ring1][N][N][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][C@@H1][Branch1][Branch2][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][C@@H1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1376.33466.482.403300000000000727O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccccc1O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccccc10.636822294847575832(3, 2)
161D02128O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O10.6857461575224179[O][=C][Branch1][C][O][C][C@@H1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][B][Branch1][C][O][O][Ring1][S]O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1297.14195.860000000000010.448799999999999720O=C(Cc1cccs1)N[C@@H]1BOCCC1O=C(Cc1cccs1)N[C@@H]1BOCCC10.685746157522417931(3, 1)
162D02131CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC10.4281496579360725[C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][#C][N][C][C][C][O][C][C][Ring1][=Branch1]CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1552.7240000000003121.109999999999992.697200000000001440c1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1cncc(NC2CCOCC2)n1c1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1cncc(NC2CCOCC2)n10.428149657936072514(1, 4)
163D02137CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O10.2598475664508193[C][C][Branch1][C][C][O][C][C@@H1][Branch2][Ring2][N][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring2][Ring1]CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1509.60000000000036127.820000000000010.685000000000003436O=C(CCc1ccc(OCCCNCCNC(=O)N2CCOCC2)cc1)OC[C@@H]1COCO1O=C(CCc1ccc(OCCCNCCNC(=O)N2CCOCC2)cc1)OC[C@@H]1COCO10.259847566450819304(0, 4)
164D02141CC1=NN(c2ccccc2)C(=O)C10.6385441833835215[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N]CC1=NN(c2ccccc2)C(=O)C1174.2029999999999532.671.799213O=C1CC=NN1c1ccccc1O=C1CC=NN1c1ccccc10.638544183383521530(3, 0)
165D02144CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc10.4777865565414021[C][S][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][=C][Ring1][P]CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1279.3209999999999770.192.62920000000000119c1ccc(OCc2ncc[nH]2)cc1c1ccc(OCc2ncc[nH]2)cc10.477786556541402111(1, 1)
166D02147CN1CCOC(c2ccccc2)c2ccccc2C10.7733298315151294[C][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]CN1CCOC(c2ccccc2)c2ccccc2C1253.34512.473.23800000000000219c1ccc(C2OCCNCc3ccccc32)cc1c1ccc(C2OCCNCc3ccccc32)cc10.773329831515129441(4, 1)
167D02151[H][C@]12CC[C@]([H])(O1)[C@]1(C)C(=O)OC(=O)[C@@]12C0.4212459594629734[H][C@][C][C][C@][Branch1][C][H][Branch1][Ring2][O][Ring1][=Branch1][C@][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C@@][Ring1][Branch2][Ring1][=C][C]C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1196.2019999999999752.600000000000010.643614O=C1OC(=O)C2C1[C@@H]1CC[C@H]2O1O=C1OC(=O)C2C1[C@@H]1CC[C@H]2O10.421245959462973410(1, 0)
168D02154CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]210.3485928850006271[C][O][C@@][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][C@@H1][Ring1][#Branch2][Ring2][Ring1][=Branch2]CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21414.4610000000001133.239999999999980.522099999999999627O=C(Cc1ccsc1)NC1C(=O)N2CCS[C@H]12O=C(Cc1ccsc1)NC1C(=O)N2CCS[C@H]120.348592885000627113(1, 3)
169D02158O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O0.5477029671920374[O][=C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][=Branch1][C@@H1][C][C][C@@H1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O348.3810000000001128.28-1.14239999999999723O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N20.547702967192037422(2, 2)
170D02163C=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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C30.1336043753673922[C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][Ring2][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring2][Ring2][#Branch2]C=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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3642.7390000000004215.82999999999998-0.196599999999996645C=C1C[C@@]23CC[C@@H]4CCCCC4[C@@H]2CC[C@]1(O[C@@H]1OCCC[C@H]1O[C@H]1CCCCO1)C3C=C1C[C@@]23CC[C@@H]4CCCCC4[C@@H]2CC[C@]1(O[C@@H]1OCCC[C@H]1O[C@H]1CCCCO1)C30.133604375367392204(0, 4)
171D02168O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN10.5736486979324414[O][=S][=Branch1][C][=O][C][C][N][Branch1][S][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Ring1][Branch2][C][N][Ring1][S]O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1284.36398.82000000000001-2.671099999999996517O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN10.573648697932441421(2, 1)
172D02172N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc10.7270325196238641[N][#C][C][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1430.596000000000173.363.692180000000001332c1ccc(C(CCN2CCC(N3CCCCC3)CC2)c2ccccc2)cc1c1ccc(C(CCN2CCC(N3CCCCC3)CC2)c2ccccc2)cc10.727032519623864133(3, 3)
173D02176CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC10.5234372068442692[C][N][Branch1][N][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1]CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1432.503000000000270.050000000000013.41220000000000232O=c1ccnc(NC2CCN(c3nc4ccccc4n3Cc3ccccc3)CC2)[nH]1O=c1ccnc(NC2CCN(c3nc4ccccc4n3Cc3ccccc3)CC2)[nH]10.523437206844269223(2, 3)
174D02180NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C30.7429659635918743[N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C@][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@H1][Branch1][Ring2][C][Ring1][=C][C@][Ring1][O][Branch1][C][O][C][C][C][=Branch1][C][=O][C][Ring1][P]NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3370.4490000000002103.860000000000011.253399999999999627O=C1CCC2[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1O=C1CCC2[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C10.742965963591874332(3, 2)
175D02183O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c10.4978672672389257[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][Cl][C][=C][Ring1][O][C][=C][N][=C][Branch1][O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][Ring1][P]O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1449.8450000000002103.373.46290000000000131O=C(Nc1ccccc1)c1cnc(N2CCCC2)c(-c2ccn[nH]2)c1O=C(Nc1ccccc1)c1cnc(N2CCCC2)c(-c2ccn[nH]2)c10.497867267238925723(2, 3)
176D02187CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c10.3666741867033797[C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1421.4970000000000790.94.54930000000000331O=C(Nc1ccccc1)OCc1ccc2ccccc2c1O=C(Nc1ccccc1)OCc1ccc2ccccc2c10.366674186703379713(1, 3)
177D02197O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl0.6551915267194444[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl]O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl343.2129999999999741.995.30770000000000223O=C(Nc1ccccc1-c1ccccc1)c1cccnc1O=C(Nc1ccccc1-c1ccccc1)c1cccnc10.655191526719444432(3, 2)
178D02203O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc10.650960246093052[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][P][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1381.451000000000258.364.18100000000000428O=C(CCCN1CCC(n2cnc3ccccc32)CC1)c1ccccc1O=C(CCCN1CCC(n2cnc3ccccc32)CC1)c1ccccc10.65096024609305232(3, 2)
179D02206CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC10.3855428910346651[C][C][N][Branch2][Branch1][=Branch2][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=C][Ring2][Ring1][S][C][C][C][C][O][C][C][Ring1][=Branch1]CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1572.7586.94.73466000000000342O=C(NCc1ccc[nH]c1=O)c1cc(NC2CCOCC2)cc(-c2ccc(CN3CCOCC3)cc2)c1O=C(NCc1ccc[nH]c1=O)c1cc(NC2CCOCC2)cc(-c2ccc(CN3CCOCC3)cc2)c10.385542891034665114(1, 4)
180D02210[H]c1noc(C2([H])C([H])([H])C2([H])[H])c1C(=O)c1c([H])c([H])c(C(F)(F)F)c([H])c1S(=O)(=O)C([H])([H])[H]0.7836641612925006[H][C][=N][O][C][Branch2][Ring1][Ring1][C][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][C][Ring1][=Branch1][Branch1][C][H][H][=C][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][H]CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1359.325000000000177.243.20530000000000224O=C(c1ccccc1)c1cnoc1C1CC1O=C(c1ccccc1)c1cnoc1C1CC10.783664161292500642(4, 2)
181D02217FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn10.466457655707693[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=C][C][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=N][Ring1][P][C][=N][Ring2][Ring1][=Branch2]FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1417.8220000000000666.490000000000015.22800000000000229c1cncc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)c1c1cncc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)c10.46645765570769313(1, 3)
182D02221CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O0.1538534475464151[C][C][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=O]CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O474.56500000000017144.899999999999981.844799999999999635O=C(CCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12O=C(CCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc120.153853447546415103(0, 3)
183D02236O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o10.428514838683191[O][=C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1]O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1340.2840000000001149.82-1.32270000000000124O=c1ccc2cc(O[C@H]3CCCCO3)ccc2o1O=c1ccc2cc(O[C@H]3CCCCO3)ccc2o10.42851483868319112(1, 2)
184D02241C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O0.7159433152147233[C][C@H1][Branch1][#C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O]C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O429.5630000000001674.684.04250000000000229O=C(SCCC(=O)N1CC[C@H](Sc2ccccc2)C1)c1ccccc1O=C(SCCC(=O)N1CC[C@H](Sc2ccccc2)C1)c1ccccc10.715943315214723333(3, 3)
185D02248N=C(N)NCC1COc2ccccc2O10.4813416027550089[N][=C][Branch1][C][N][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]N=C(N)NCC1COc2ccccc2O1207.23380.360000000000010.309469999999999715c1ccc2c(c1)OCCO2c1ccc2c(c1)OCCO20.481341602755008910(1, 0)
186D02255CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc210.870763155680302[C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P]CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21295.38626.792.97630000000000122O=C1Nc2ccccc2Nc2ccccc21O=C1Nc2ccccc2Nc2ccccc210.87076315568030241(4, 1)
187D02262O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc10.5810257107632804[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C]O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1403.4410000000001125.462.89440000000000127O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc10.581025710763280423(2, 3)
188D02279CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c10.5052227369025708[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch2][C][C][N][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1]CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1361.438000000000168.982.92762000000000226O=c1ccc2ccccc2o1O=c1ccc2ccccc2o10.505222736902570822(2, 2)
189D02283CN1CCC(=C2c3ccccc3Sc3ccccc32)CC10.5919086002855983[C][N][C][C][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][C][Ring2][Ring1][Ring2]CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1293.43500000000013.244.67870000000000421c1ccc2c(c1)Sc1ccccc1C2=C1CCNCC1c1ccc2c(c1)Sc1ccccc1C2=C1CCNCC10.591908600285598321(2, 1)
190D02303NC(=O)N/N=C1\C=Cc2ccccc2C1=O0.6824359772313198[N][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]NC(=O)N/N=C1\C=Cc2ccccc2C1=O215.21284.550000000000010.920400000000000316N=C1C=Cc2ccccc2C1=ON=C1C=Cc2ccccc2C1=O0.682435977231319830(3, 0)
191D02307C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC10.7160780584944451[C][N+1][Branch1][C][C][C][C][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2]C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1278.41900000000010.04.35870000000000421c1ccc(C(=C2CC[NH2+]CC2)c2ccccc2)cc1c1ccc(C(=C2CC[NH2+]CC2)c2ccccc2)cc10.716078058494445131(3, 1)
192D02313Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC10.4140559157228083[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2]Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1491.626000000000235.5800000000000055.75004000000000636O=C(CN1CCN(CCCC(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1O=C(CN1CCN(CCCC(c2ccccc2)c2ccccc2)CC1)Nc1ccccc10.414055915722808314(1, 4)
193D02322COc1ccc(-c2cc(=S)ss2)cc10.5740727696463919[C][O][C][=C][C][=C][Branch1][O][C][=C][C][=Branch1][C][=S][S][S][Ring1][=Branch1][C][=C][Ring1][N]COc1ccc(-c2cc(=S)ss2)cc1240.3749.234.21469000000000214S=c1cc(-c2ccccc2)ss1S=c1cc(-c2ccccc2)ss10.574072769646391921(2, 1)
194D02330[H][C@@]12CN(C(=O)[C@]([H])(C(C)(C)C)NC(=O)O[C@]3([H])CCC[C@@]3([H])OC/C=C/C(F)(F)c3nc4ccccc4nc3O1)[C@]([H])(C(=O)N[C@]1(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]1C(F)F)C20.2826248744385246[H][C@@][C][N][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@][Branch1][C][H][C][C][C][C@@][Ring1][=Branch1][Branch1][C][H][O][C][/C][=C][/C][Branch1][C][F][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][Ring2][Ring2][Branch2][C@][Branch1][C][H][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][C@H1][Ring1][=N][C][Branch1][C][F][F][C][Ring2][Branch1][=C]CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O838.8779999999998195.223.856800000000001658O=C1NCC(=O)N2C[C@@H](C[C@H]2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2)Oc2nc3ccccc3nc2C/C=C/CO[C@@H]2CCC[C@H]2O1O=C1NCC(=O)N2C[C@@H](C[C@H]2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2)Oc2nc3ccccc3nc2C/C=C/CO[C@@H]2CCC[C@H]2O10.282624874438524604(0, 4)
195D02339Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c10.3283219276191089[Cl][C][=C][C][=C][C][Branch2][Ring2][N][N][C][C][N][Branch2][Ring1][S][C][C][C][N][C][C][N][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch2][=C][C][=N][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2]Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1535.523000000000338.745.424100000000005537c1ccc2c(N3CCN(CCCN4CCN(c5ccnc6ccccc56)CC4)CC3)ccnc2c1c1ccc2c(N3CCN(CCCN4CCN(c5ccnc6ccccc56)CC4)CC3)ccnc2c10.328321927619108914(1, 4)
196D02346[H][C@@]12CC[C@]([H])(O)[C@@]1(C)CC[C@]1([H])c3ccc(OC(=O)c4ccccc4)cc3CC[C@@]21[H]0.5842361578235644[H][C@@][C][C][C@][Branch1][C][H][Branch1][C][O][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C@][Branch1][C][H][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C@@][Ring2][Ring1][=C][Ring2][Ring1][Ring2][H]C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O376.496000000000246.535.12280000000000528O=C(Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21)c1ccccc1O=C(Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21)c1ccccc10.584236157823564422(2, 2)
197D02372Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c10.1830334778926813[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch2][N][C][C][N+1][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C]Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1688.6060000000004106.035.73662000000000647O=C(Cc1ccccc1)Nc1cnc(N2CC[NH2+]CC2)cc1-c1ccccc1O=C(Cc1ccccc1)Nc1cnc(N2CC[NH2+]CC2)cc1-c1ccccc10.183033477892681304(0, 4)
198D02379CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc10.689246342446574[C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O]CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1340.419000000000143.5199999999999963.56770000000000225c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc10.68924634244657432(3, 2)
199D02397CC12CCC(CC1=O)C2(C)C0.5206310184558879[C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C]CC12CCC(CC1=O)C2(C)C152.23717.072.40170000000000111O=C1CC2CCC1C2O=C1CC2CCC1C20.520631018455887920(2, 0)
200D02418c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc10.7968926936786368[C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2]c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1266.387999999999924.065.17480000000000420c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc10.796892693678636841(4, 1)
201D02422c1ccc2sc(SNC3CCCCC3)nc2c10.8399410248536084[C][=C][C][=C][S][C][Branch1][O][S][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P]c1ccc2sc(SNC3CCCCC3)nc2c1264.418999999999924.924.225700000000002517c1ccc2sc(SNC3CCCCC3)nc2c1c1ccc2sc(SNC3CCCCC3)nc2c10.839941024853608441(4, 1)
202D02425CCN(CCO)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(C)c10.4727625204321104[C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][P][/N][=N][/C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][P]CCN(CCO)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(C)c1335.38900000000007104.223.59372000000000223c1ccc(/N=N/c2nccs2)cc1c1ccc(/N=N/c2nccs2)cc10.472762520432110412(1, 2)
203D02472C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O0.0215464053386892[C][C@@H1][Branch1][C][O][C@H1][Branch2][O][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][Ring2][#Branch1][#Branch2][C][=Branch1][C][=O][O]C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O1435.6480000000004497.45999999999987-3.37460000000003100O=C1CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCNCCNCCNCC2)CSSCCN1O=C1CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCNCCNCCNCC2)CSSCCN10.021546405338689204(0, 4)
204D02481CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc10.5308831591970273[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1401.4180000000000681.73.823700000000002330O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc10.530883159197027323(2, 3)
205D02499[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(S(=O)(=O)O)c3)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C0.3543114565983498[H][C@@][C][C@@H1][Branch1][C][C][C@][Branch1][C][O][Branch2][Ring1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C@@][Ring2][Ring1][#Branch1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C@@][Ring2][Ring1][=C][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][=N][C]C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1576.6390000000005155.269999999999983.00710000000000140O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C(C(=O)COC(=O)c3ccccc3)CC[C@H]21O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C(C(=O)COC(=O)c3ccccc3)CC[C@H]210.354311456598349814(1, 4)
206D02508CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc10.7943028550339225[C][C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1251.7210000000000379.999999999999991.525500000000000317C1=NC=NCN1c1ccccc1C1=NC=NCN1c1ccccc10.794302855033922541(4, 1)
207D02513O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC10.6714427615145171[O][=C][Branch2][Ring2][=N][N][C][N][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][Ring1][#C][N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][Branch2][C][C][C][Ring1][Ring1]O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1425.514000000000296.671.975199999999999830O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC10.671442761514517133(3, 3)
208D02516[H][C@]1([C@H](O)c2ccccc2)CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4nccc(=O)n43)cc2)N10.5433932096189031[H][C@][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][P]O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21444.5350000000001496.252.76600000000000133O=C(Nc1ccc(C[C@@H]2CC[C@H](Cc3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21O=C(Nc1ccc(C[C@@H]2CC[C@H](Cc3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n210.543393209618903123(2, 3)
209D02521CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C10.8348104206667458[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C]CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1323.422000000000190.979999999999991.254499999999999522c1nc(NC2CCC2)c2cc[nH]c2n1c1nc(NC2CCC2)c2cc[nH]c2n10.834810420666745842(4, 2)
210D02524Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F0.2897436215275152[C][C][=C][C][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][F][C@H1][Ring1][S][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring2][Branch1][C][Branch1][C][F][Branch1][C][F][F]Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F581.654000000000361.4400000000000058.04804000000000642O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2)[C@H]1c1ccc(NC2CCCC2)cc1O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2)[C@H]1c1ccc(NC2CCCC2)cc10.289743621527515204(0, 4)
211D02528CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n10.2989262390394097[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][=N]CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1520.6150000000001119.313.41690000000000237O=S(=O)(c1cccnc1)N(Cc1ccc(-n2cccn2)cc1)Cc1ccccn1O=S(=O)(c1cccnc1)N(Cc1ccc(-n2cccn2)cc1)Cc1ccccn10.298926239039409704(0, 4)
212D02531CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c210.5716360700489861[C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][=C][Branch1][C][F][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][F][C][C][=C][N][=C][NH1][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Ring1][N][=C][Ring1][S][Ring2][Ring1][P]CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21487.507000000000483.163.657000000000002735O=C1Nc2c(cnc3[nH]c(CN4CCOCC4)cc23)CN1c1ccccc1O=C1Nc2c(cnc3[nH]c(CN4CCOCC4)cc23)CN1c1ccccc10.571636070048986124(2, 4)
213D02534C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C10.5081726960704563[C][=C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring2][#Branch1][N][N][=C][Branch2][Ring1][Ring1][C][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O]C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1418.4570000000002108.391.784931C(#Cc1nn([C@H]2CCNC2)c2ncncc12)c1ccccc1C(#Cc1nn([C@H]2CCNC2)c2ncncc12)c1ccccc10.508172696070456323(2, 3)
214D02537C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O0.7821172446052609[C][C@H1][Branch2][Ring2][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][F][F][N][=C][Ring1][=C][Ring2][Ring1][Ring2][C][Branch1][C][N][=O]C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O407.37700000000007111.710000000000011.818499999999999629O=C1OCCN1c1cn2c(n1)-c1ccccc1OCC2O=C1OCCN1c1cn2c(n1)-c1ccccc1OCC20.782117244605260943(4, 3)
215D02541CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc120.272418296715661[C][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][Ring1][Ring1][=N]CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12580.418122.970000000000013.739520000000001538O=C(Nc1ccccn1)[C@@H]1CCCN1C(=O)Cn1ncc2cc(-c3cncnc3)ccc21O=C(Nc1ccccn1)[C@@H]1CCCN1C(=O)Cn1ncc2cc(-c3cncnc3)ccc210.27241829671566104(0, 4)
216D02544Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C0.4131104469248584[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][C][Branch2][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=C][N][=C][Ring2][Ring1][Ring2][N][C][C@@H1][Branch1][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C]Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C597.664124.240000000000014.02002000000000341O=C(NS(=O)(=O)c1cn[nH]c1)c1ccc(-n2cccn2)nc1N1CCCC1O=C(NS(=O)(=O)c1cn[nH]c1)c1ccc(-n2cccn2)nc1N1CCCC10.413110446924858414(1, 4)
217D02549O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c210.3343114829794361[O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][=N]O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21418.39800000000014167.91-0.891200000000000230O=C1c2ccccc2C([C@H]2CCCCO2)c2ccccc21O=C1c2ccccc2C([C@H]2CCCCO2)c2ccccc210.334311482979436113(1, 3)
218D02559C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C10.3590679168093468[C][=C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][=Branch1][C][=N][C][=Branch1][C][=O][N][Branch1][P][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][=N][C][Branch1][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][F][=C][Branch1][C][F][C][=C][Ring2][Ring1][=C][Ring1][#C][C@@H1][Branch1][C][C][C][Ring2][Ring2][Branch1]C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1560.6050000000001104.450000000000024.481420000000003541O=c1nc(N2CCNCC2)c2ccc(-c3ccccc3)nc2n1-c1cccnc1O=c1nc(N2CCNCC2)c2ccc(-c3ccccc3)nc2n1-c1cccnc10.359067916809346814(1, 4)
219D02567[H][C@@]12C[C@]1([H])c1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(CC(F)(F)F)c34)c1C2(F)F0.1009704019955641[H][C@@][C][C@][Ring1][Ring1][Branch1][C][H][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch2][#Branch1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][C][Branch2][Ring1][C][C][#C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=Ring1][#C][C][=Ring2][Branch1][#Branch2][C][Ring2][Branch1][#C][Branch1][C][F][F]CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O968.296157.947.66280000000000764O=C(Cn1ncc2c1C[C@@H]1C[C@H]21)N[C@@H](Cc1ccccc1)c1ncccc1-c1cccc2cn[nH]c12O=C(Cn1ncc2c1C[C@@H]1C[C@H]21)N[C@@H](Cc1ccccc1)c1ncccc1-c1cccc2cn[nH]c120.100970401995564104(0, 4)
220D02573O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F0.4846019873490331[O][=C][N][C@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F]O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F268.216102.26-1.566499999999999618O=C1NCCCN1[C@H]1CCCO1O=C1NCCCN1[C@H]1CCCO10.484601987349033111(1, 1)
221D02587CN(C)CCN(Cc1ccsc1)c1ccccn10.7967911857797699[C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1]CN(C)CCN(Cc1ccsc1)c1ccccn1261.39419.372.711300000000000518c1ccc(NCc2ccsc2)nc1c1ccc(NCc2ccsc2)nc10.796791185779769941(4, 1)
222D02593CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C10.5649665871250638[C][C][O][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C][NH1][C][=C][C][Ring1][N][=Ring1][Branch1][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring2][Ring1][N]CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1422.525000000000274.794.92532000000000431c1ccc([C@@H]2CCCCN2Cc2cccc3[nH]ccc23)cc1c1ccc([C@@H]2CCCCN2Cc2cccc3[nH]ccc23)cc10.564966587125063823(2, 3)
223D02596CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O0.2056443089092152[C][C][C][C][C][Branch1][Branch1][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=C][C][=C][Branch1][S][C][N+1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][C@H1][Ring2][Ring2][O][O]CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O674.972000000000170.086.62450000000000848O=S1(=O)CCC[C@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)c2ccccc21O=S1(=O)CCC[C@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)c2ccccc210.205644308909215204(0, 4)
224D02599C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O0.7561838271258684[C][C@H1][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][Ring1][=Branch2][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O]C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O354.79790.682.924980000000000625O=c1[nH]c2ccccc2cc1CNc1ccc[nH]c1=OO=c1[nH]c2ccccc2cc1CNc1ccc[nH]c1=O0.756183827125868442(4, 2)
225D02602[H][C@]12SC(S[C@H]3CC[S@@+]([O-])C3)=C(C(=O)OCOC(=O)C(CC)CC)N1C(=O)[C@]2([H])[C@@H](C)O0.2295727252254729[H][C@][S][C][Branch1][N][S][C@H1][C][C][S@@+1][Branch1][C][O-1][C][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C@][Ring2][Ring1][O][Branch1][C][H][C@@H1][Branch1][C][C][O]CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S@@+]([O-])C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12477.6260000000002116.21.801900000000000330O=C1C[C@H]2SC(S[C@H]3CC[SH+]C3)=CN12O=C1C[C@H]2SC(S[C@H]3CC[SH+]C3)=CN120.229572725225472903(0, 3)
226D02608[H][C@]1([C@H](C(=O)OC)c2ccccc2)CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)[O-])c10.3534644741314993[H][C@][Branch2][Ring1][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][P][C][=Branch1][C][=O][O][C][N+1][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][=C][Ring1][#C]COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)[O-])c1499.5200000000002149.18-0.27989999999999836O=C(OC[n+]1ccccc1)N1CCCC[C@@H]1Cc1ccccc1O=C(OC[n+]1ccccc1)N1CCCC[C@@H]1Cc1ccccc10.353464474131499314(1, 4)
227D02613CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O0.4837242090168431[C][C][=C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][N][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring1][=C][C][Branch1][C][N][=O]CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O277.25800000000004130.24-1.359199999999998918O=C1N[C@@H]2C=CCN1C2O=C1N[C@@H]2C=CCN1C20.483724209016843111(1, 1)
228D02618CCNCc1nc2c(O)c(Cl)cc(Cl)c2c(=O)n1C0.9104522664220828[C][C][N][C][C][=N][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][=C][C]CCNCc1nc2c(O)c(Cl)cc(Cl)c2c(=O)n1C302.1610000000000667.152.055399999999999719O=c1[nH]cnc2ccccc12O=c1[nH]cnc2ccccc120.910452266422082841(4, 1)
229D02622CCCCCCCCCCCCN1CCCCCC1=O0.4699221219535736[C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O]CCCCCCCCCCCCN1CCCCCC1=O281.483999999999920.3100000000000025.30990000000000520O=C1CCCCCN1O=C1CCCCCN10.469922121953573611(1, 1)
230D02629CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C0.381630033224148[C][C][N][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][P][C][C][N][Branch2][Ring1][=Branch1][C][C@H1][C][C][C@H1][Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][C][Branch1][C][C][C]CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C630.831107.974.67880000000000444c1ccc(Oc2cncnc2N2CC3(CCN(CC4CCCCC4)CC3)C2)cc1c1ccc(Oc2cncnc2N2CC3(CCN(CC4CCCCC4)CC3)C2)cc10.38163003322414814(1, 4)
231D02633Nc1ccnc(N)[n+]1[O-]0.3399122855065152[N][C][=C][C][=N][C][Branch1][C][N][=N+1][Ring1][#Branch1][O-1]Nc1ccnc(N)[n+]1[O-]126.1190000000000191.86999999999999-1.12069c1cnc[nH+]c1c1cnc[nH+]c10.339912285506515210(1, 0)
232D02636[H][C@]12C[C@@H](OC(=O)c3ccccc3)C=C[C@]13CCN(C)Cc1ccc(OC)c(c13)O20.5896396812689976[H][C@][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C@][Ring1][#C][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][=Branch1][=C][Ring1][Branch2][Ring1][=C][O][Ring2][Ring1][=N]COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccccc4)C=C[C@@]31CCN(C)C2391.4670000000001648.000000000000013.715000000000002529O=C(O[C@H]1C=C[C@@]23CCNCc4cccc(c42)O[C@H]3C1)c1ccccc1O=C(O[C@H]1C=C[C@@]23CCNCc4cccc(c42)O[C@H]3C1)c1ccccc10.589639681268997623(2, 3)
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