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search_macro/macrolactone_ring_results_complete/macrolactone_ring13_complete.csv
2025-11-14 18:46:03 +08:00

175 KiB

1num_bondsnum_atoms_original_file_batch_idmol_weightsmiles_source_fileinchinum_rings_ring_size
22625349.188922964CC(C)(C)OC(=O)N1CCCCc2ccccc2OCC(=O)OCC1InChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-7-6-9-15-8-4-5-10-16(15)24-14-17(21)23-13-12-20/h4-5,8,10H,6-7,9,11-14H2,1-3H32
33432437.220223092CC(C)(C)OC(=O)N1C/C=C/Cc2ccccc2OCC(=O)OC[C@@H]1Cc1ccccc1InChI=1S/C26H31NO5/c1-26(2,3)32-25(29)27-16-10-9-14-21-13-7-8-15-23(21)30-19-24(28)31-18-22(27)17-20-11-5-4-6-12-20/h4-13,15,22H,14,16-19H2,1-3H3/b10-9+/t22-/m0/s13
43028389.18383758400006CC(C)(C)OC(=O)N1C/C=C/Cc2ccccc2OCC(=O)O[C@H]2COC[C@@H]21InChI=1S/C21H27NO6/c1-21(2,3)28-20(24)22-11-7-6-9-15-8-4-5-10-17(15)26-14-19(23)27-18-13-25-12-16(18)22/h4-8,10,16,18H,9,11-14H2,1-3H3/b7-6+/t16-,18-/m0/s13
54440549.295119348Cc1nc2ccc(C(=O)N3CCCCC4(CCN(Cc5ccncc5)CC4)C(=O)OC[C@@H](O)[C@@H](O)CC3)cc2[nH]1InChI=1S/C30H39N5O5/c1-21-32-24-5-4-23(18-25(24)33-21)28(38)35-14-3-2-9-30(29(39)40-20-27(37)26(36)8-15-35)10-16-34(17-11-30)19-22-6-12-31-13-7-22/h4-7,12-13,18,26-27,36-37H,2-3,8-11,14-17,19-20H2,1H3,(H,32,33)/t26-,27+/m0/s15
63634478.267901556COc1cccc(OCC(=O)N2CCCCC3(CCN(C)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1InChI=1S/C25H38N2O7/c1-26-14-10-25(11-15-26)9-3-4-12-27(13-8-21(28)22(29)17-34-24(25)31)23(30)18-33-20-7-5-6-19(16-20)32-2/h5-7,16,21-22,28-29H,3-4,8-15,17-18H2,1-2H3/t21-,22+/m0/s13
73734470.25292018799996CN1CCC2(CCCCN(C(=O)c3cnc4ccccc4n3)CC[C@H](O)[C@H](O)COC2=O)CC1InChI=1S/C25H34N4O5/c1-28-14-10-25(11-15-28)9-4-5-12-29(13-8-21(30)22(31)17-34-24(25)33)23(32)20-16-26-18-6-2-3-7-19(18)27-20/h2-3,6-7,16,21-22,30-31H,4-5,8-15,17H2,1H3/t21-,22+/m0/s14
83734471.273321284CN1CCC2(CCCCN(C(=O)Cc3c[nH]c4ccccc34)CC[C@H](O)[C@H](O)COC2=O)CC1InChI=1S/C26H37N3O5/c1-28-14-10-26(11-15-28)9-4-5-12-29(13-8-22(30)23(31)18-34-25(26)33)24(32)16-19-17-27-21-7-3-2-6-20(19)21/h2-3,6-7,17,22-23,27,30-31H,4-5,8-16,18H2,1H3/t22-,23+/m0/s14
93533462.272986936Cc1ccccc1OCC(=O)N1CCCCC2(CCN(C)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C25H38N2O6/c1-19-7-3-4-8-22(19)32-18-23(30)27-13-6-5-10-25(11-15-26(2)16-12-25)24(31)33-17-21(29)20(28)9-14-27/h3-4,7-8,20-21,28-29H,5-6,9-18H2,1-2H3/t20-,21+/m0/s13
103936500.2747182519999Cn1cc(C(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)nn1InChI=1S/C25H36N6O5/c1-29-17-20(27-28-29)23(34)31-12-5-3-8-25(24(35)36-18-22(33)21(32)7-13-31)9-14-30(15-10-25)16-19-6-2-4-11-26-19/h2,4,6,11,17,21-22,32-33H,3,5,7-10,12-16,18H2,1H3/t21-,22+/m0/s14
114138523.3046214119998Cc1cccc(C)c1C(=O)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C30H41N3O5/c1-22-6-5-7-23(2)27(22)28(36)33-16-4-3-11-30(29(37)38-21-26(35)25(34)10-17-33)12-18-32(19-13-30)20-24-8-14-31-15-9-24/h5-9,14-15,25-26,34-35H,3-4,10-13,16-21H2,1-2H3/t25-,26+/m0/s14
124339533.2889713479999O=C(c1ccc2cc[nH]c2c1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C31H39N3O5/c35-27-11-17-34(29(37)25-9-8-24-10-15-32-26(24)20-25)16-5-4-12-31(30(38)39-22-28(27)36)13-18-33(19-14-31)21-23-6-2-1-3-7-23/h1-3,6-10,15,20,27-28,32,35-36H,4-5,11-14,16-19,21-22H2/t27-,28+/m0/s15
133936495.2733212839999O=C(c1ccccc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C28H37N3O5/c32-24-11-17-31(26(34)22-8-2-1-3-9-22)16-7-5-12-28(27(35)36-21-25(24)33)13-18-30(19-14-28)20-23-10-4-6-15-29-23/h1-4,6,8-10,15,24-25,32-33H,5,7,11-14,16-21H2/t24-,25+/m0/s14
144339533.2889713479999O=C(c1cccc2[nH]ccc12)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C31H39N3O5/c35-27-12-18-34(29(37)25-9-6-10-26-24(25)11-16-32-26)17-5-4-13-31(30(38)39-22-28(27)36)14-19-33(20-15-31)21-23-7-2-1-3-8-23/h1-3,6-11,16,27-28,32,35-36H,4-5,12-15,17-22H2/t27-,28+/m0/s15
153936495.2733212839999O=C(c1cccnc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C28H37N3O5/c32-24-10-16-31(26(34)23-9-6-14-29-19-23)15-5-4-11-28(27(35)36-21-25(24)33)12-17-30(18-13-28)20-22-7-2-1-3-8-22/h1-3,6-9,14,19,24-25,32-33H,4-5,10-13,15-18,20-21H2/t24-,25+/m0/s14
164339533.2889713479999O=C(c1cc2ccccc2[nH]1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C31H39N3O5/c35-27-12-17-34(29(37)26-20-24-10-4-5-11-25(24)32-26)16-7-6-13-31(30(38)39-22-28(27)36)14-18-33(19-15-31)21-23-8-2-1-3-9-23/h1-5,8-11,20,27-28,32,35-36H,6-7,12-19,21-22H2/t27-,28+/m0/s15
174037509.2889713479999Cc1ccccc1C(=O)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C29H39N3O5/c1-22-6-2-3-7-24(22)27(35)32-16-5-4-11-29(28(36)37-21-26(34)25(33)10-17-32)12-18-31(19-13-29)20-23-8-14-30-15-9-23/h2-3,6-9,14-15,25-26,33-34H,4-5,10-13,16-21H2,1H3/t25-,26+/m0/s14
184037510.2842203159999Nc1ncccc1C(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C28H38N4O5/c29-25-22(9-6-14-30-25)26(35)32-15-5-4-11-28(27(36)37-20-24(34)23(33)10-16-32)12-17-31(18-13-28)19-21-7-2-1-3-8-21/h1-3,6-9,14,23-24,33-34H,4-5,10-13,15-20H2,(H2,29,30)/t23-,24+/m0/s14
194037510.2842203159999Nc1cccc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)n1InChI=1S/C28H38N4O5/c29-25-10-6-9-22(30-25)26(35)32-15-5-4-12-28(27(36)37-20-24(34)23(33)11-16-32)13-17-31(18-14-28)19-21-7-2-1-3-8-21/h1-3,6-10,23-24,33-34H,4-5,11-20H2,(H2,29,30)/t23-,24+/m0/s14
204138523.3046214119998O=C(CCc1ccccc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C30H41N3O5/c34-26-13-19-33(28(36)12-11-24-8-2-1-3-9-24)18-7-5-14-30(29(37)38-23-27(26)35)15-20-32(21-16-30)22-25-10-4-6-17-31-25/h1-4,6,8-10,17,26-27,34-35H,5,7,11-16,18-23H2/t26-,27+/m0/s14
214138531.2544776599999O=C(c1cc(F)cc(F)c1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C28H35F2N3O5/c29-21-15-20(16-22(30)17-21)26(36)33-11-4-2-7-28(27(37)38-19-25(35)24(34)6-12-33)8-13-32(14-9-28)18-23-5-1-3-10-31-23/h1,3,5,10,15-17,24-25,34-35H,2,4,6-9,11-14,18-19H2/t24-,25+/m0/s14
223835487.3046214119999O=C(C1CCCC1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C27H41N3O5/c31-23-10-16-30(25(33)21-7-1-2-8-21)15-6-4-11-27(26(34)35-20-24(23)32)12-17-29(18-13-27)19-22-9-3-5-14-28-22/h3,5,9,14,21,23-24,31-32H,1-2,4,6-8,10-13,15-20H2/t23-,24+/m0/s14
234037529.234348932O=C(c1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C28H36ClN3O5/c29-22-8-6-21(7-9-22)26(35)32-15-4-2-11-28(27(36)37-20-25(34)24(33)10-16-32)12-17-31(18-13-28)19-23-5-1-3-14-30-23/h1,3,5-9,14,24-25,33-34H,2,4,10-13,15-20H2/t24-,25+/m0/s14
244037510.2842203159999Nc1cc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)ccn1InChI=1S/C28H38N4O5/c29-25-18-22(8-13-30-25)26(35)32-14-5-4-10-28(27(36)37-20-24(34)23(33)9-15-32)11-16-31(17-12-28)19-21-6-2-1-3-7-21/h1-3,6-8,13,18,23-24,33-34H,4-5,9-12,14-17,19-20H2,(H2,29,30)/t23-,24+/m0/s14
254037516.3311705079999O=C(CN1CCCCC1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C28H44N4O5/c33-24-9-17-32(26(35)21-30-14-5-1-6-15-30)16-7-3-10-28(27(36)37-22-25(24)34)11-18-31(19-12-28)20-23-8-2-4-13-29-23/h2,4,8,13,24-25,33-34H,1,3,5-7,9-12,14-22H2/t24-,25+/m0/s14
263936499.27946928399996Cc1cc(C(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)[nH]n1InChI=1S/C26H37N5O5/c1-19-16-21(29-28-19)24(34)31-12-5-3-8-26(25(35)36-18-23(33)22(32)7-13-31)9-14-30(15-10-26)17-20-6-2-4-11-27-20/h2,4,6,11,16,22-23,32-33H,3,5,7-10,12-15,17-18H2,1H3,(H,28,29)/t22-,23+/m0/s14
273028391.24710653599993O=C1OC[C@@H](O)[C@@H](O)CCNCCCCC12CCN(Cc1ccncc1)CC2InChI=1S/C21H33N3O4/c25-18-5-12-22-9-2-1-6-21(20(27)28-16-19(18)26)7-13-24(14-8-21)15-17-3-10-23-11-4-17/h3-4,10-11,18-19,22,25-26H,1-2,5-9,12-16H2/t18-,19+/m0/s13
283028391.24710653599993O=C1OC[C@@H](O)[C@@H](O)CCNCCCCC12CCN(Cc1ccccn1)CC2InChI=1S/C21H33N3O4/c25-18-6-12-22-10-4-2-7-21(20(27)28-16-19(18)26)8-13-24(14-9-21)15-17-5-1-3-11-23-17/h1,3,5,11,18-19,22,25-26H,2,4,6-10,12-16H2/t18-,19+/m0/s13
294138543.2499989959999O=C(Cc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C29H38ClN3O5/c30-23-8-6-22(7-9-23)19-27(36)33-15-4-2-11-29(28(37)38-21-26(35)25(34)10-16-33)12-17-32(18-13-29)20-24-5-1-3-14-31-24/h1,3,5-9,14,25-26,34-35H,2,4,10-13,15-21H2/t25-,26+/m0/s14
304541561.3202714759999Cn1cc(CC(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c2ccccc21InChI=1S/C33H43N3O5/c1-34-23-26(27-11-5-6-12-28(27)34)21-31(39)36-17-8-7-14-33(32(40)41-24-30(38)29(37)13-18-36)15-19-35(20-16-33)22-25-9-3-2-4-10-25/h2-6,9-12,23,29-30,37-38H,7-8,13-22,24H2,1H3/t29-,30+/m0/s15
314037513.2638994719999O=C(c1cccc(F)c1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C28H36FN3O5/c29-22-7-5-6-21(18-22)26(35)32-14-4-2-10-28(27(36)37-20-25(34)24(33)9-15-32)11-16-31(17-12-28)19-23-8-1-3-13-30-23/h1,3,5-8,13,18,24-25,33-34H,2,4,9-12,14-17,19-20H2/t24-,25+/m0/s14
324037514.3406725719999CC1(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)CCCCC1InChI=1S/C30H46N2O5/c1-29(13-6-3-7-14-29)27(35)32-18-9-8-15-30(28(36)37-23-26(34)25(33)12-19-32)16-20-31(21-17-30)22-24-10-4-2-5-11-24/h2,4-5,10-11,25-26,33-34H,3,6-9,12-23H2,1H3/t25-,26+/m0/s14
333936499.27946928399996O=C(Cn1cccn1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C26H37N5O5/c32-22-6-15-30(24(34)19-31-14-3-10-28-31)13-2-1-7-26(25(35)36-20-23(22)33)8-16-29(17-9-26)18-21-4-11-27-12-5-21/h3-5,10-12,14,22-23,32-33H,1-2,6-9,13,15-20H2/t22-,23+/m0/s14
343936499.27946928399996Cn1cnc(C(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1InChI=1S/C26H37N5O5/c1-29-17-21(28-19-29)24(34)31-12-5-3-8-26(25(35)36-18-23(33)22(32)7-13-31)9-14-30(15-10-26)16-20-6-2-4-11-27-20/h2,4,6,11,17,19,22-23,32-33H,3,5,7-10,12-16,18H2,1H3/t22-,23+/m0/s14
353835485.26381921999996O=C(c1cc[nH]n1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C25H35N5O5/c31-21-6-14-30(23(33)20-5-12-27-28-20)13-2-1-7-25(24(34)35-18-22(21)32)8-15-29(16-9-25)17-19-3-10-26-11-4-19/h3-5,10-12,21-22,31-32H,1-2,6-9,13-18H2,(H,27,28)/t21-,22+/m0/s14
364239557.26564906O=C(CCc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C30H40ClN3O5/c31-25-6-3-23(4-7-25)5-8-28(37)34-17-2-1-12-30(29(38)39-22-27(36)26(35)11-18-34)13-19-33(20-14-30)21-24-9-15-32-16-10-24/h3-4,6-7,9-10,15-16,26-27,35-36H,1-2,5,8,11-14,17-22H2/t26-,27+/m0/s14
374037515.3359215399998O=C(C1CCCCCC1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C29H45N3O5/c33-25-11-18-32(27(35)24-7-3-1-2-4-8-24)17-6-5-12-29(28(36)37-22-26(25)34)13-19-31(20-14-29)21-23-9-15-30-16-10-23/h9-10,15-16,24-26,33-34H,1-8,11-14,17-22H2/t25-,26+/m0/s14
384037512.2634848719999O=C(c1ccc(=O)[nH]c1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1InChI=1S/C27H36N4O6/c32-22-8-14-31(25(35)20-6-7-24(34)29-17-20)13-4-2-9-27(26(36)37-19-23(22)33)10-15-30(16-11-27)18-21-5-1-3-12-28-21/h1,3,5-7,12,17,22-23,32-33H,2,4,8-11,13-16,18-19H2,(H,29,34)/t22-,23+/m0/s14
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