smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c([O-])c(CN2CCN(c3ccc(C)cc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079188457 553666726 /nfs/dbraw/zinc/66/67/26/553666726.db2.gz AONRLMWSAXBSJR-AFOYLGMVSA-N -1 3 530.574 0.738 50 10 biogenic KCCAHM COc1ccccc1N1CCN(Cc2c([O-])c(OC)c(O)c3c2C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]32)CC1 ZINC000079189766 553667386 /nfs/dbraw/zinc/66/73/86/553667386.db2.gz JFEOPCFRJBQWAI-HETCPIBUSA-N -1 3 532.546 0.130 50 10 biogenic KCCAHM COc1c([O-])c(CN2CCN(CCOc3ccccc3Cl)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079191086 553667989 /nfs/dbraw/zinc/66/79/89/553667989.db2.gz AVBSEJPKSACLPK-AFOYLGMVSA-N -1 3 581.018 0.649 50 10 biogenic KCCAHM COc1c([O-])c(CN2CCN(c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079191955 553668294 /nfs/dbraw/zinc/66/82/94/553668294.db2.gz GEBACAUFPFBFRR-LMDIQUGSSA-N -1 3 536.965 0.775 50 10 biogenic KCCAHM COc1c([O-])c(CN2CCN(Cc3cccc(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079192066 553668326 /nfs/dbraw/zinc/66/83/26/553668326.db2.gz BVIPIJBTIBJLJK-HETCPIBUSA-N -1 3 550.992 0.771 50 10 biogenic KCCAHM COc1cccc(N2CCN(Cc3c([O-])c(OC)c(O)c4c3C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]43)CC2)c1 ZINC000079192314 553668272 /nfs/dbraw/zinc/66/82/72/553668272.db2.gz VRWDIBQFHRMLED-HETCPIBUSA-N -1 3 532.546 0.130 50 10 biogenic KCCAHM CCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CN(C)CCN32)C1=O ZINC000097968078 553927509 /nfs/dbraw/zinc/92/75/09/553927509.db2.gz HIAKTWYIOJPKGI-ITICKHJUSA-N -1 3 536.589 0.662 50 10 KCCAHM CCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CN(C)CCN32)C1=O ZINC000097968079 553927441 /nfs/dbraw/zinc/92/74/41/553927441.db2.gz HIAKTWYIOJPKGI-ZPBCLNFZSA-N -1 3 536.589 0.662 50 10 KCCAHM CCN1CCN2c3ccc(NC=C4C(=O)[N-]C(=O)N(C(C)C)C4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1 ZINC000097968168 553928816 /nfs/dbraw/zinc/92/88/16/553928816.db2.gz MMPCPWSTMDGFJB-LVSKKATPSA-N -1 3 551.604 0.573 50 10 KCCAHM CCCCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@H]2C[N@H+](CC)CCN32)C1=O ZINC000097968365 553931239 /nfs/dbraw/zinc/93/12/39/553931239.db2.gz NEYWPSYGDSLFNS-BLMOFCDVSA-N -1 3 537.577 0.280 50 10 KCCAHM CCCCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@H]2C[N@@H+](CC)CCN32)C1=O ZINC000097968365 553931236 /nfs/dbraw/zinc/93/12/36/553931236.db2.gz NEYWPSYGDSLFNS-BLMOFCDVSA-N -1 3 537.577 0.280 50 10 KCCAHM CCCCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2C[N@H+](CC)CCN32)C1=O ZINC000097968366 553931662 /nfs/dbraw/zinc/93/16/62/553931662.db2.gz NEYWPSYGDSLFNS-LYDJUCFBSA-N -1 3 537.577 0.280 50 10 KCCAHM CCCCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2C[N@@H+](CC)CCN32)C1=O ZINC000097968366 553931659 /nfs/dbraw/zinc/93/16/59/553931659.db2.gz NEYWPSYGDSLFNS-LYDJUCFBSA-N -1 3 537.577 0.280 50 10 KCCAHM CN1CCN2c3ccc(/C=C4\C(=O)[N-]C(=O)N(C(C)(C)C)C4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 ZINC000097968379 553931640 /nfs/dbraw/zinc/93/16/40/553931640.db2.gz VIPVLZRGLSNFAT-XYSGSMRZSA-N -1 3 536.589 0.660 50 10 KCCAHM CN1CCN2c3ccc(/C=C4\C(=O)[N-]C(=O)N(C(C)(C)C)C4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1 ZINC000097968380 553931568 /nfs/dbraw/zinc/93/15/68/553931568.db2.gz VIPVLZRGLSNFAT-WPNIOXTASA-N -1 3 536.589 0.660 50 10 KCCAHM COc1c([O-])c(CN2CCN(CCOc3ccccc3Cl)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170621990 1066237345 /nfs/dbraw/zinc/23/73/45/1066237345.db2.gz AVBSEJPKSACLPK-PEIMUEQGSA-N -1 3 581.018 0.649 50 10 KCCAHM COc1c([O-])c(CN2CCN(CCOc3ccccc3Cl)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170621991 1066237294 /nfs/dbraw/zinc/23/72/94/1066237294.db2.gz AVBSEJPKSACLPK-GBTWPGOASA-N -1 3 581.018 0.649 50 10 KCCAHM COc1c([O-])c(CN2CCN(CCOc3ccccc3Cl)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170621992 1066237320 /nfs/dbraw/zinc/23/73/20/1066237320.db2.gz AVBSEJPKSACLPK-URKLEXGHSA-N -1 3 581.018 0.649 50 10 KCCAHM COc1c([O-])c(CN2CCN(c3ccc(C)cc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170621993 1066237371 /nfs/dbraw/zinc/23/73/71/1066237371.db2.gz AONRLMWSAXBSJR-PEIMUEQGSA-N -1 3 530.574 0.738 50 10 KCCAHM COc1c([O-])c(CN2CCN(c3ccc(C)cc3C)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170621994 1066238117 /nfs/dbraw/zinc/23/81/17/1066238117.db2.gz AONRLMWSAXBSJR-GBTWPGOASA-N -1 3 530.574 0.738 50 10 KCCAHM COc1c([O-])c(CN2CCN(c3ccc(C)cc3C)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170621995 1066237706 /nfs/dbraw/zinc/23/77/06/1066237706.db2.gz AONRLMWSAXBSJR-URKLEXGHSA-N -1 3 530.574 0.738 50 10 KCCAHM COc1c([O-])c(CN2CCN(Cc3cccc(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622018 1066237875 /nfs/dbraw/zinc/23/78/75/1066237875.db2.gz BVIPIJBTIBJLJK-BBHWFCGFSA-N -1 3 550.992 0.771 50 10 KCCAHM COc1c([O-])c(CN2CCN(Cc3cccc(Cl)c3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622019 1066238258 /nfs/dbraw/zinc/23/82/58/1066238258.db2.gz BVIPIJBTIBJLJK-XAVDYEFOSA-N -1 3 550.992 0.771 50 10 KCCAHM COc1c([O-])c(CN2CCN(Cc3cccc(Cl)c3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622020 1066237835 /nfs/dbraw/zinc/23/78/35/1066237835.db2.gz BVIPIJBTIBJLJK-AYVSOXKKSA-N -1 3 550.992 0.771 50 10 KCCAHM COc1c([O-])c(CN2CCN(c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622033 1066237949 /nfs/dbraw/zinc/23/79/49/1066237949.db2.gz GEBACAUFPFBFRR-IUNNBOQFSA-N -1 3 536.965 0.775 50 10 KCCAHM COc1c([O-])c(CN2CCN(c3ccc(Cl)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622034 1066238027 /nfs/dbraw/zinc/23/80/27/1066238027.db2.gz GEBACAUFPFBFRR-AIFCFFMESA-N -1 3 536.965 0.775 50 10 KCCAHM COc1c([O-])c(CN2CCN(c3ccc(Cl)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622035 1066238212 /nfs/dbraw/zinc/23/82/12/1066238212.db2.gz GEBACAUFPFBFRR-DBPUZLCNSA-N -1 3 536.965 0.775 50 10 KCCAHM COc1ccccc1N1CCN(Cc2c([O-])c(OC)c(O)c3c2C(=O)O[C@@H]2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000170622039 1066237916 /nfs/dbraw/zinc/23/79/16/1066237916.db2.gz JFEOPCFRJBQWAI-XAVDYEFOSA-N -1 3 532.546 0.130 50 10 KCCAHM COc1ccccc1N1CCN(Cc2c([O-])c(OC)c(O)c3c2C(=O)O[C@H]2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000170622040 1066237801 /nfs/dbraw/zinc/23/78/01/1066237801.db2.gz JFEOPCFRJBQWAI-AYVSOXKKSA-N -1 3 532.546 0.130 50 10 KCCAHM COc1ccccc1N1CCN(Cc2c([O-])c(OC)c(O)c3c2C(=O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]32)CC1 ZINC000170622041 1066238068 /nfs/dbraw/zinc/23/80/68/1066238068.db2.gz JFEOPCFRJBQWAI-BBHWFCGFSA-N -1 3 532.546 0.130 50 10 KCCAHM COc1cccc(N2CCN(Cc3c([O-])c(OC)c(O)c4c3C(=O)O[C@@H]3[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]3O)CC2)c1 ZINC000170622070 1066238160 /nfs/dbraw/zinc/23/81/60/1066238160.db2.gz VRWDIBQFHRMLED-XAVDYEFOSA-N -1 3 532.546 0.130 50 10 KCCAHM COc1cccc(N2CCN(Cc3c([O-])c(OC)c(O)c4c3C(=O)O[C@H]3[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]3O)CC2)c1 ZINC000170622071 1066237988 /nfs/dbraw/zinc/23/79/88/1066237988.db2.gz VRWDIBQFHRMLED-AYVSOXKKSA-N -1 3 532.546 0.130 50 10 KCCAHM COc1cccc(N2CCN(Cc3c([O-])c(OC)c(O)c4c3C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]43)CC2)c1 ZINC000170622072 1066237758 /nfs/dbraw/zinc/23/77/58/1066237758.db2.gz VRWDIBQFHRMLED-BBHWFCGFSA-N -1 3 532.546 0.130 50 10 KCCAHM