smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C[C@@H](O)C[N@H+]3CCCN(c4nc(C)ns4)CC3)CC2)cc1 ZINC000095466761 569371032 /nfs/dbraw/zinc/37/10/32/569371032.db2.gz OKDZVRGBKAMJHH-FQEVSTJZSA-N 1 1 446.621 1.550 50 10 IDCAMO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCCN(c4nc(C)ns4)CC3)CC2)cc1 ZINC000095466761 569371033 /nfs/dbraw/zinc/37/10/33/569371033.db2.gz OKDZVRGBKAMJHH-FQEVSTJZSA-N 1 1 446.621 1.550 50 10 IDCAMO COc1ccc(C[N@@H+]2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)c(O)c1 ZINC000012244792 524039892 /nfs/dbraw/zinc/03/98/92/524039892.db2.gz WHWZXGXYNLNGMK-UTKZUKDTSA-N 1 1 443.548 1.900 50 10 IDCAMO CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002372826 535425603 /nfs/dbraw/zinc/42/56/03/535425603.db2.gz AZLZSNGZMFUSBA-PTNGSMBKSA-N 1 1 429.571 1.976 50 10 IDCAMO COc1ccc(CCN2C(=O)NC(=O)C(=CNCCC[NH+]3CCCCC3)C2=O)cc1OC ZINC000020266283 557004704 /nfs/dbraw/zinc/00/47/04/557004704.db2.gz YLWDTCXHPPCJOV-VLGSPTGOSA-N 1 1 444.532 1.674 50 10 IDCAMO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000012516595 520964562 /nfs/dbraw/zinc/96/45/62/520964562.db2.gz VIGURFNWGDRQDQ-UHFFFAOYSA-N 1 1 443.548 1.487 50 10 IDCAMO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000012516595 520964573 /nfs/dbraw/zinc/96/45/73/520964573.db2.gz VIGURFNWGDRQDQ-UHFFFAOYSA-N 1 1 443.548 1.487 50 10 IDCAMO COc1ccc(CCN2C(=O)NC(=O)C(=CNCC[NH+]3CCCCC3)C2=O)cc1OC ZINC000020326709 557007897 /nfs/dbraw/zinc/00/78/97/557007897.db2.gz GWVSPKSDOKBWLY-ICFOKQHNSA-N 1 1 430.505 1.284 50 10 IDCAMO CCOC(=O)c1cnn2c1[nH]c(CN1CCC(C)(C[NH+]3CCN(C)CC3)CC1)cc2=O ZINC000096014161 569380393 /nfs/dbraw/zinc/38/03/93/569380393.db2.gz OEKKFXIRILAERN-UHFFFAOYSA-N 1 1 430.553 1.461 50 10 IDCAMO COc1ccc(C[N@@H+]2CCc3nnc([C@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)c(O)c1 ZINC000012244793 524039634 /nfs/dbraw/zinc/03/96/34/524039634.db2.gz WHWZXGXYNLNGMK-DYESRHJHSA-N 1 1 443.548 1.900 50 10 IDCAMO COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NCCC[NH+]1CCOCC1 ZINC000019921400 556943937 /nfs/dbraw/zinc/94/39/37/556943937.db2.gz UAGGCPDVSHBTJA-PGMHBOJBSA-N 1 1 430.505 1.547 50 10 IDCAMO CN(C)c1ccc(CNC(=O)C2CCN(c3cncnc3N3CC[NH+](C)CC3)CC2)cc1 ZINC000065226932 569118017 /nfs/dbraw/zinc/11/80/17/569118017.db2.gz YDBHNKAXICBANH-UHFFFAOYSA-N 1 1 437.592 1.827 50 10 IDCAMO COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002289257 536853162 /nfs/dbraw/zinc/85/31/62/536853162.db2.gz YLBASFVEVSCFHT-SQFISAMPSA-N 1 1 445.570 1.294 50 10 IDCAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c1O ZINC000019744958 556891812 /nfs/dbraw/zinc/89/18/12/556891812.db2.gz HMCNSWQLKSTIGA-SFHVURJKSA-N 1 1 437.566 1.687 50 10 IDCAMO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000100929567 557202447 /nfs/dbraw/zinc/20/24/47/557202447.db2.gz ILXSYZAUNGACNW-BMRADRMJSA-N 1 1 432.521 1.530 50 10 IDCAMO O=C(NCCc1nnc2n1CC[N@H+](Cc1ccc(N3CCCC3)cc1)CC2)[C@H]1CCCO1 ZINC000020601772 526464297 /nfs/dbraw/zinc/46/42/97/526464297.db2.gz UEILCFSMNHMOGM-OAQYLSRUSA-N 1 1 438.576 1.774 50 10 IDCAMO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCCN(CC(=O)NC(C)(C)C)CC3)CC2)cc1 ZINC000022921891 557047921 /nfs/dbraw/zinc/04/79/21/557047921.db2.gz OCOCCGRYZXDNMW-UHFFFAOYSA-N 1 1 445.608 1.266 50 10 IDCAMO COc1ccc(N2CCN(C(=O)C[N@H+]3CCCN(CC(=O)NC(C)(C)C)CC3)CC2)cc1 ZINC000022921891 557047923 /nfs/dbraw/zinc/04/79/23/557047923.db2.gz OCOCCGRYZXDNMW-UHFFFAOYSA-N 1 1 445.608 1.266 50 10 IDCAMO COc1ccc(CCN2C(=O)NC(=O)C(=CNCC[NH+]3CCCCC3)C2=O)cc1OC ZINC000100929824 557202474 /nfs/dbraw/zinc/20/24/74/557202474.db2.gz GWVSPKSDOKBWLY-BMRADRMJSA-N 1 1 430.505 1.284 50 10 IDCAMO CN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000019929190 569332156 /nfs/dbraw/zinc/33/21/56/569332156.db2.gz DKJCUMBAMYHYKP-SQFISAMPSA-N 1 1 445.570 1.660 50 10 IDCAMO CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000019707549 556867795 /nfs/dbraw/zinc/86/77/95/556867795.db2.gz FDGSNYJYQYNDQG-SQFISAMPSA-N 1 1 445.570 1.030 50 10 IDCAMO CN1C(=O)/C(=C\c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000026458640 557241670 /nfs/dbraw/zinc/24/16/70/557241670.db2.gz DKJCUMBAMYHYKP-FYWRMAATSA-N 1 1 445.570 1.660 50 10 IDCAMO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000001878584 568741958 /nfs/dbraw/zinc/74/19/58/568741958.db2.gz ILXSYZAUNGACNW-ICFOKQHNSA-N 1 1 432.521 1.530 50 10 IDCAMO CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002289759 535425470 /nfs/dbraw/zinc/42/54/70/535425470.db2.gz BSCUHPQVVIQCBZ-QINSGFPZSA-N 1 1 429.571 1.976 50 10 IDCAMO COc1ccc(N2CCN(C(=O)C[N@H+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000032542435 556278894 /nfs/dbraw/zinc/27/88/94/556278894.db2.gz LDQRZERGWFAPKO-KRWDZBQOSA-N 1 1 446.573 1.684 50 10 IDCAMO COc1ccc(N2CCN(C(=O)C[N@@H+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000032542435 556278896 /nfs/dbraw/zinc/27/88/96/556278896.db2.gz LDQRZERGWFAPKO-KRWDZBQOSA-N 1 1 446.573 1.684 50 10 IDCAMO COc1ccc(CCN2C(=O)NC(=O)C(=CNCCC[NH+]3CCCCC3)C2=O)cc1OC ZINC000100929508 557202431 /nfs/dbraw/zinc/20/24/31/557202431.db2.gz YLWDTCXHPPCJOV-FBMGVBCBSA-N 1 1 444.532 1.674 50 10 IDCAMO COc1ccc(N2CCN(C(=O)C[N@H+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000032542436 556278883 /nfs/dbraw/zinc/27/88/83/556278883.db2.gz LDQRZERGWFAPKO-QGZVFWFLSA-N 1 1 446.573 1.684 50 10 IDCAMO COc1ccc(N2CCN(C(=O)C[N@@H+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000032542436 556278885 /nfs/dbraw/zinc/27/88/85/556278885.db2.gz LDQRZERGWFAPKO-QGZVFWFLSA-N 1 1 446.573 1.684 50 10 IDCAMO CC(C)([N+](=O)[O-])[N+](=O)[N-]c1nonc1N=Nc1nonc1N[N+](=O)C(C)(C)[N+](=O)[O-] ZINC000225422837 568885215 /nfs/dbraw/zinc/88/52/15/568885215.db2.gz BMSPADXLEBOJMT-QXMHVHEDSA-N 1 1 430.298 1.864 50 10 IDCAMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1 ZINC000056925352 569427709 /nfs/dbraw/zinc/42/77/09/569427709.db2.gz XTNUTUSAWVHYJJ-IBGZPJMESA-N 1 1 437.544 1.922 50 10 IDCAMO COc1ccc(/C=C2/SC(=S)N(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1OC ZINC000022034092 523414093 /nfs/dbraw/zinc/41/40/93/523414093.db2.gz QKULZTQRYPJEHZ-LFIBNONCSA-N 1 1 436.559 1.184 50 10 IDCAMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1 ZINC000056925351 569427720 /nfs/dbraw/zinc/42/77/20/569427720.db2.gz XTNUTUSAWVHYJJ-LJQANCHMSA-N 1 1 437.544 1.922 50 10 IDCAMO CC(C)S(=O)(=O)NCc1nnc2n1CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000012133109 519787121 /nfs/dbraw/zinc/78/71/21/519787121.db2.gz HYYUOYXEROEETL-AATRIKPKSA-N 1 1 432.594 1.743 50 10 IDCAMO CCOc1cccc(C[N@@H+]2CCc3nnc(CCNC(=O)c4cccnc4)n3CC2)c1O ZINC000023128911 557065925 /nfs/dbraw/zinc/06/59/25/557065925.db2.gz SWCDOHMSZMPGSO-UHFFFAOYSA-N 1 1 436.516 1.808 50 10 IDCAMO COc1ccc(N2CCN(C[C@H](O)C[N@H+]3CCCN(c4nc(C)ns4)CC3)CC2)cc1 ZINC000108172157 557541957 /nfs/dbraw/zinc/54/19/57/557541957.db2.gz OKDZVRGBKAMJHH-HXUWFJFHSA-N 1 1 446.621 1.550 50 10 IDCAMO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCCN(c4nc(C)ns4)CC3)CC2)cc1 ZINC000108172157 557541960 /nfs/dbraw/zinc/54/19/60/557541960.db2.gz OKDZVRGBKAMJHH-HXUWFJFHSA-N 1 1 446.621 1.550 50 10 IDCAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c1O ZINC000019744960 556891777 /nfs/dbraw/zinc/89/17/77/556891777.db2.gz HMCNSWQLKSTIGA-GOSISDBHSA-N 1 1 437.566 1.687 50 10 IDCAMO COc1cc(N2C(=O)C(=CNCC[NH+]3CCCCC3)C(=O)NC2=S)cc(OC)c1OC ZINC000019994550 556957207 /nfs/dbraw/zinc/95/72/07/556957207.db2.gz SGAUXAZENMYVAU-FYWRMAATSA-N 1 1 448.545 1.420 50 10 IDCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 ZINC000056997217 569428868 /nfs/dbraw/zinc/42/88/68/569428868.db2.gz BOKNVEDYISMMRO-UHFFFAOYSA-N 1 1 446.573 1.498 50 10 IDCAMO O=C(NCCc1nnc2n1CC[N@H+](Cc1ccc(N3CCCC3)cc1)CC2)[C@@H]1CCCO1 ZINC000020601771 526464960 /nfs/dbraw/zinc/46/49/60/526464960.db2.gz UEILCFSMNHMOGM-NRFANRHFSA-N 1 1 438.576 1.774 50 10 IDCAMO COc1ccc(C[N@@H+]2CCc3nnc(CNC(=O)c4ccccc4OC)n3CC2)c(O)c1 ZINC000019742133 556885925 /nfs/dbraw/zinc/88/59/25/556885925.db2.gz ATCQAAXMNZZABM-UHFFFAOYSA-N 1 1 437.500 1.989 50 10 IDCAMO COc1ccc(N2CC[NH+](CCNC(=O)CCN3C(=O)COc4ccccc43)CC2)cc1 ZINC000058094866 563143382 /nfs/dbraw/zinc/14/33/82/563143382.db2.gz AWQNAICZOFIXLA-UHFFFAOYSA-N 1 1 438.528 1.749 50 10 IDCAMO