smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(C[N@@H+]2CCC[C@@H]2c2cc(Nc3ncc(C)s3)cc(C)[nH+]2)c1 ZINC000072372503 205337129 /nfs/dbraw/zinc/33/71/29/205337129.db2.gz PYTRENZGWMOUQV-OAQYLSRUSA-N 2 2 394.544 5.244 40 0 GKABLP COc1cccc(C[N@H+]2CCC[C@@H]2c2cc(Nc3ncc(C)s3)cc(C)[nH+]2)c1 ZINC000072372503 205337134 /nfs/dbraw/zinc/33/71/34/205337134.db2.gz PYTRENZGWMOUQV-OAQYLSRUSA-N 2 2 394.544 5.244 40 0 GKABLP CC[NH+](CC)CCC(=O)c1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000001717574 206390644 /nfs/dbraw/zinc/39/06/44/206390644.db2.gz ZCRNSARLPNNCIH-UHFFFAOYSA-N 2 2 381.907 5.546 40 0 GKABLP Clc1ccccc1C[NH2+][C@H]1CC[N@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000034086984 206100063 /nfs/dbraw/zinc/10/00/63/206100063.db2.gz JONOYXATECIXQY-ZCYQVOJMSA-N 2 2 390.958 5.488 40 0 GKABLP Clc1ccccc1C[NH2+][C@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000034086984 206100068 /nfs/dbraw/zinc/10/00/68/206100068.db2.gz JONOYXATECIXQY-ZCYQVOJMSA-N 2 2 390.958 5.488 40 0 GKABLP Cc1ccc[nH+]c1Nc1ccc([C@@H]2CCC[N@@H+]2Cc2ccnc3ccccc23)nc1 ZINC000072353100 222237952 /nfs/dbraw/zinc/23/79/52/222237952.db2.gz GKWIBSVZUQSREJ-DEOSSOPVSA-N 2 2 395.510 5.414 40 0 GKABLP Cc1ccc[nH+]c1Nc1ccc([C@@H]2CCC[N@H+]2Cc2ccnc3ccccc23)nc1 ZINC000072353100 222237955 /nfs/dbraw/zinc/23/79/55/222237955.db2.gz GKWIBSVZUQSREJ-DEOSSOPVSA-N 2 2 395.510 5.414 40 0 GKABLP COc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2c(C)oc3ccccc32)cc1 ZINC000036740172 570568445 /nfs/dbraw/zinc/56/84/45/570568445.db2.gz QJJHEPONVLJPCU-UHFFFAOYSA-N 2 2 389.499 5.039 40 0 GKABLP COc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2c(C)oc3ccccc32)cc1 ZINC000036740172 570568448 /nfs/dbraw/zinc/56/84/48/570568448.db2.gz QJJHEPONVLJPCU-UHFFFAOYSA-N 2 2 389.499 5.039 40 0 GKABLP Clc1ccccc1C[NH2+][C@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000013562966 570851631 /nfs/dbraw/zinc/85/16/31/570851631.db2.gz JONOYXATECIXQY-NOZRDPDXSA-N 2 2 390.958 5.488 40 0 GKABLP Clc1ccccc1C[NH2+][C@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000013562966 570851634 /nfs/dbraw/zinc/85/16/34/570851634.db2.gz JONOYXATECIXQY-NOZRDPDXSA-N 2 2 390.958 5.488 40 0 GKABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@H]2CCCN2C(=O)CC2CCCC2)[nH+]1 ZINC000072372557 205337268 /nfs/dbraw/zinc/33/72/68/205337268.db2.gz CGJGPOIUQLPLAI-OAQYLSRUSA-N 2 2 378.520 5.081 40 0 GKABLP Clc1ccc(C[NH2+]CCC[NH2+]Cc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000001697244 206390433 /nfs/dbraw/zinc/39/04/33/206390433.db2.gz JFPJGFKCIYWPCJ-UHFFFAOYSA-N 2 2 392.157 5.570 40 0 GKABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc3cccc(Cl)c3n2)o1 ZINC000036740293 570568603 /nfs/dbraw/zinc/56/86/03/570568603.db2.gz ZKNLXAARGCODIY-UHFFFAOYSA-N 2 2 394.906 5.079 40 0 GKABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc3cccc(Cl)c3n2)o1 ZINC000036740293 570568605 /nfs/dbraw/zinc/56/86/05/570568605.db2.gz ZKNLXAARGCODIY-UHFFFAOYSA-N 2 2 394.906 5.079 40 0 GKABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(Cl)c(Cl)c2)o1 ZINC000036740249 570568879 /nfs/dbraw/zinc/56/88/79/570568879.db2.gz ZCRQEUPWLWAKHA-UHFFFAOYSA-N 2 2 378.303 5.184 40 0 GKABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(Cl)c(Cl)c2)o1 ZINC000036740249 570568883 /nfs/dbraw/zinc/56/88/83/570568883.db2.gz ZCRQEUPWLWAKHA-UHFFFAOYSA-N 2 2 378.303 5.184 40 0 GKABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cccc(Cl)c2Cl)o1 ZINC000036740253 205022152 /nfs/dbraw/zinc/02/21/52/205022152.db2.gz FXZUMHDRNUSZRP-UHFFFAOYSA-N 2 2 378.303 5.184 40 0 GKABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cccc(Cl)c2Cl)o1 ZINC000036740253 205022155 /nfs/dbraw/zinc/02/21/55/205022155.db2.gz FXZUMHDRNUSZRP-UHFFFAOYSA-N 2 2 378.303 5.184 40 0 GKABLP Cc1ccc[nH+]c1Nc1ccc([C@H]2CCC[N@@H+]2Cc2ccnc3ccccc23)nc1 ZINC000072353101 205331841 /nfs/dbraw/zinc/33/18/41/205331841.db2.gz GKWIBSVZUQSREJ-XMMPIXPASA-N 2 2 395.510 5.414 40 0 GKABLP Cc1ccc[nH+]c1Nc1ccc([C@H]2CCC[N@H+]2Cc2ccnc3ccccc23)nc1 ZINC000072353101 205331844 /nfs/dbraw/zinc/33/18/44/205331844.db2.gz GKWIBSVZUQSREJ-XMMPIXPASA-N 2 2 395.510 5.414 40 0 GKABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@@H]2CCCN2C(=O)CC2CCCC2)[nH+]1 ZINC000072372556 208004529 /nfs/dbraw/zinc/00/45/29/208004529.db2.gz CGJGPOIUQLPLAI-NRFANRHFSA-N 2 2 378.520 5.081 40 0 GKABLP CC[NH+](CC)CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1 ZINC000006869542 220972697 /nfs/dbraw/zinc/97/26/97/220972697.db2.gz ARUMFDCVQBCGJA-UHFFFAOYSA-N 2 2 399.542 5.150 40 0 GKABLP Cc1cccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]C4CCCCC4)C=C3C)[nH]c21 ZINC000077262175 560046732 /nfs/dbraw/zinc/04/67/32/560046732.db2.gz PEFKXCXWVYWTJH-FUDKSRODSA-N 2 2 393.619 6.191 40 0 biogenic,in-vitro GKABLP Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]C4CCCCC4)C=C3C)[nH+]c21 ZINC000077262175 560046733 /nfs/dbraw/zinc/04/67/33/560046733.db2.gz PEFKXCXWVYWTJH-FUDKSRODSA-N 2 2 393.619 6.191 40 0 biogenic,in-vitro GKABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2c(C)oc3ccccc32)s1 ZINC000043277881 570626751 /nfs/dbraw/zinc/62/67/51/570626751.db2.gz MJPLMNKBZGMHQB-UHFFFAOYSA-N 2 2 379.529 5.400 40 0 GKABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2c(C)oc3ccccc32)s1 ZINC000043277881 570626753 /nfs/dbraw/zinc/62/67/53/570626753.db2.gz MJPLMNKBZGMHQB-UHFFFAOYSA-N 2 2 379.529 5.400 40 0 GKABLP Clc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccc2ncccc2c1 ZINC000043277782 570627229 /nfs/dbraw/zinc/62/72/29/570627229.db2.gz TUXUEOGLRDBKIB-UHFFFAOYSA-N 2 2 390.918 5.177 40 0 GKABLP Clc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccc2ncccc2c1 ZINC000043277782 570627232 /nfs/dbraw/zinc/62/72/32/570627232.db2.gz TUXUEOGLRDBKIB-UHFFFAOYSA-N 2 2 390.918 5.177 40 0 GKABLP Cc1[nH+]c2ccc(N(C)C)cc2c2c1Cc1c(C)[nH+]c3ccc(N(C)C)cc3c1O2 ZINC000013283732 570752495 /nfs/dbraw/zinc/75/24/95/570752495.db2.gz PIEOUUFNXSDFKB-UHFFFAOYSA-N 2 2 398.510 5.228 40 0 GKABLP CC[NH+](CC)CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(C)cc1 ZINC000006869532 204217450 /nfs/dbraw/zinc/21/74/50/204217450.db2.gz YYVROMQYFZAKQV-UHFFFAOYSA-N 2 2 399.542 5.150 40 0 GKABLP COc1cccc(C[N@@H+]2CCC[C@H]2c2cc(Nc3ncc(C)s3)cc(C)[nH+]2)c1 ZINC000072372502 208004974 /nfs/dbraw/zinc/00/49/74/208004974.db2.gz PYTRENZGWMOUQV-NRFANRHFSA-N 2 2 394.544 5.244 40 0 GKABLP COc1cccc(C[N@H+]2CCC[C@H]2c2cc(Nc3ncc(C)s3)cc(C)[nH+]2)c1 ZINC000072372502 208004979 /nfs/dbraw/zinc/00/49/79/208004979.db2.gz PYTRENZGWMOUQV-NRFANRHFSA-N 2 2 394.544 5.244 40 0 GKABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cnn(C3CCCCC3)c2)s1 ZINC000036740426 570568658 /nfs/dbraw/zinc/56/86/58/570568658.db2.gz VTWNPNDLCUPFHI-UHFFFAOYSA-N 2 2 397.592 5.047 40 0 GKABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cnn(C3CCCCC3)c2)s1 ZINC000036740426 570568659 /nfs/dbraw/zinc/56/86/59/570568659.db2.gz VTWNPNDLCUPFHI-UHFFFAOYSA-N 2 2 397.592 5.047 40 0 GKABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2[nH]c3ccc(F)cc3c2C)s1 ZINC000036740413 570568758 /nfs/dbraw/zinc/56/87/58/570568758.db2.gz SPGPMCZULMZLGM-UHFFFAOYSA-N 2 2 396.535 5.274 40 0 GKABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2[nH]c3ccc(F)cc3c2C)s1 ZINC000036740413 570568761 /nfs/dbraw/zinc/56/87/61/570568761.db2.gz SPGPMCZULMZLGM-UHFFFAOYSA-N 2 2 396.535 5.274 40 0 GKABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccnc3ccc(Cl)cc23)o1 ZINC000043277776 570626786 /nfs/dbraw/zinc/62/67/86/570626786.db2.gz KONXYRVLGPVONH-UHFFFAOYSA-N 2 2 394.906 5.079 40 0 GKABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccnc3ccc(Cl)cc23)o1 ZINC000043277776 570626789 /nfs/dbraw/zinc/62/67/89/570626789.db2.gz KONXYRVLGPVONH-UHFFFAOYSA-N 2 2 394.906 5.079 40 0 GKABLP Cc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NCCC[NH+](C)C)n2)cc1Cl ZINC000253450043 206208815 /nfs/dbraw/zinc/20/88/15/206208815.db2.gz BSDLZQLWTDECAG-UHFFFAOYSA-N 2 2 395.938 5.213 40 0 GKABLP Clc1ccc2c(NCCNc3cc[nH+]c4cc(Cl)ccc34)cc[nH+]c2c1 ZINC000001687237 206389521 /nfs/dbraw/zinc/38/95/21/206389521.db2.gz SSXYXSMMVMVYEV-UHFFFAOYSA-N 2 2 383.282 5.614 40 0 in-vitro GKABLP COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]C4CCC4)C=C3C)[nH+]c2c1 ZINC000077262127 560046756 /nfs/dbraw/zinc/04/67/56/560046756.db2.gz QYROSRSYBGYZGK-WFXMLNOXSA-N 2 2 381.564 5.111 40 0 biogenic,in-vitro GKABLP Clc1ccccc1C[NH2+][C@@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000013562964 570851851 /nfs/dbraw/zinc/85/18/51/570851851.db2.gz JONOYXATECIXQY-ILBGXUMGSA-N 2 2 390.958 5.488 40 0 GKABLP Clc1ccccc1C[NH2+][C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000013562964 570851855 /nfs/dbraw/zinc/85/18/55/570851855.db2.gz JONOYXATECIXQY-ILBGXUMGSA-N 2 2 390.958 5.488 40 0 GKABLP CC[NH+](CC)CCC[C@H](C)Nc1cc(-c2ccccc2)[nH+]c2cc(Cl)ccc12 ZINC000001687504 209337564 /nfs/dbraw/zinc/33/75/64/209337564.db2.gz SEDUQYVBGBSJEO-SFHVURJKSA-N 2 2 395.978 6.478 40 0 GKABLP Cc1nn(C(C)C)c(C)c1C[N@H+](CCCn1cc[nH+]c1)Cc1ccccc1Cl ZINC000043277793 205083757 /nfs/dbraw/zinc/08/37/57/205083757.db2.gz AISMFFHAXLAOII-UHFFFAOYSA-N 2 2 399.970 5.023 40 0 GKABLP Cc1nn(C(C)C)c(C)c1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccccc1Cl ZINC000043277793 205083762 /nfs/dbraw/zinc/08/37/62/205083762.db2.gz AISMFFHAXLAOII-UHFFFAOYSA-N 2 2 399.970 5.023 40 0 GKABLP CC[NH+](CC)CCC[C@@H](C)Nc1cc(-c2ccccc2)[nH+]c2cc(Cl)ccc12 ZINC000017314869 207088223 /nfs/dbraw/zinc/08/82/23/207088223.db2.gz SEDUQYVBGBSJEO-GOSISDBHSA-N 2 2 395.978 6.478 40 0 GKABLP Cc1[nH+]ccn1-c1ccc(C[N@H+](Cc2ccncc2)Cc2ccc(C)cc2)cc1 ZINC000019210142 207106685 /nfs/dbraw/zinc/10/66/85/207106685.db2.gz REMHZTXCIPIUDO-UHFFFAOYSA-N 2 2 382.511 5.087 40 0 GKABLP Cc1[nH+]ccn1-c1ccc(C[N@@H+](Cc2ccncc2)Cc2ccc(C)cc2)cc1 ZINC000019210142 207106690 /nfs/dbraw/zinc/10/66/90/207106690.db2.gz REMHZTXCIPIUDO-UHFFFAOYSA-N 2 2 382.511 5.087 40 0 GKABLP c1ccc(C[N@H+]2CCC3(C[NH+](CC(c4ccccc4)c4ccccc4)C3)C2)cc1 ZINC000096202471 570219199 /nfs/dbraw/zinc/21/91/99/570219199.db2.gz PCJSKAXUELWQCS-UHFFFAOYSA-N 2 2 382.551 5.026 40 0 GKABLP c1ccc(C[N@@H+]2CCC3(C[NH+](CC(c4ccccc4)c4ccccc4)C3)C2)cc1 ZINC000096202471 570219200 /nfs/dbraw/zinc/21/92/00/570219200.db2.gz PCJSKAXUELWQCS-UHFFFAOYSA-N 2 2 382.551 5.026 40 0 GKABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1c(C)oc2ccccc21 ZINC000036740339 570568981 /nfs/dbraw/zinc/56/89/81/570568981.db2.gz ILARSCJDMMLFCC-UHFFFAOYSA-N 2 2 389.499 5.039 40 0 GKABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1c(C)oc2ccccc21 ZINC000036740339 570568986 /nfs/dbraw/zinc/56/89/86/570568986.db2.gz ILARSCJDMMLFCC-UHFFFAOYSA-N 2 2 389.499 5.039 40 0 GKABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2oc3ccccc3c2C)s1 ZINC000043277898 570627037 /nfs/dbraw/zinc/62/70/37/570627037.db2.gz XXVVATLKPHLQGW-UHFFFAOYSA-N 2 2 379.529 5.400 40 0 GKABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2oc3ccccc3c2C)s1 ZINC000043277898 570627039 /nfs/dbraw/zinc/62/70/39/570627039.db2.gz XXVVATLKPHLQGW-UHFFFAOYSA-N 2 2 379.529 5.400 40 0 GKABLP Clc1ccccc1C[NH2+][C@@H]1CC[N@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000034086985 570647083 /nfs/dbraw/zinc/64/70/83/570647083.db2.gz JONOYXATECIXQY-UKILVPOCSA-N 2 2 390.958 5.488 40 0 GKABLP Clc1ccccc1C[NH2+][C@@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000034086985 570647088 /nfs/dbraw/zinc/64/70/88/570647088.db2.gz JONOYXATECIXQY-UKILVPOCSA-N 2 2 390.958 5.488 40 0 GKABLP