smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1Nc2c(c(=O)[n-]c(=O)n2-c2ccccc2)[C@@]1([N-]S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F ZINC000001859537 551716885 /nfs/dbraw/zinc/71/68/85/551716885.db2.gz ZOWHADDFZZEYNJ-SFHVURJKSA-N -2 3 500.842 1.867 50 0 KDAAHL O=C1Nc2c(c(=O)[n-]c(=O)n2-c2ccccc2)[C@]1([N-]S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F ZINC000001859538 551716912 /nfs/dbraw/zinc/71/69/12/551716912.db2.gz ZOWHADDFZZEYNJ-GOSISDBHSA-N -2 3 500.842 1.867 50 0 KDAAHL Cc1c(C(=O)[O-])sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)[O-])cc3)[n-]c(=O)c12 ZINC000002710628 552160922 /nfs/dbraw/zinc/16/09/22/552160922.db2.gz YFEZAYSQXMJADK-UHFFFAOYSA-N -3 3 540.601 1.865 50 0 KDAAHL NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(S(N)(=O)=O)cc4)cc3)cc2)cc1 ZINC000008399697 553001802 /nfs/dbraw/zinc/00/18/02/553001802.db2.gz DRALUGNKWINISF-UHFFFAOYSA-N -2 3 736.832 1.940 50 0 KDAAHL COc1ccc(C(c2c(N)nc(SCC(C)=O)[n-]c2=O)c2c(N)nc(SCC(C)=O)[n-]c2=O)cc1 ZINC000008636898 553105652 /nfs/dbraw/zinc/10/56/52/553105652.db2.gz QASZDAVFKMWDCY-UHFFFAOYSA-N -2 3 516.605 1.569 50 0 KDAAHL COc1ccc(C(c2c([O-])[nH]c([S-])nc2=O)c2c([O-])[nH]c(=S)[nH]c2=O)cc1CN1CCOCC1 ZINC000009057602 553204656 /nfs/dbraw/zinc/20/46/56/553204656.db2.gz MMSXWEWBSZZRFY-UHFFFAOYSA-N -3 3 505.578 1.611 50 0 KDAAHL COc1ccc(C(c2c([O-])[nH]c([S-])nc2=O)c2c([O-])[nH]c(=S)[n-]c2=O)cc1CN1CCOCC1 ZINC000009057602 553204655 /nfs/dbraw/zinc/20/46/55/553204655.db2.gz MMSXWEWBSZZRFY-UHFFFAOYSA-N -4 3 505.578 1.611 50 0 KDAAHL O=C(Cc1sc(N[C@H](c2ccc(O)cc2)c2c(=O)[n-]c(=O)[nH]c2[O-])nc1[O-])Nc1ccc(Cl)cc1 ZINC000020135034 553593261 /nfs/dbraw/zinc/59/32/61/553593261.db2.gz PDWPOYCZGFERKM-WMLDXEAASA-N -3 3 515.935 1.834 50 0 KDAAHL O=C(Cc1sc(N[C@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1[O-])Nc1ccc(Cl)cc1 ZINC000020135034 553593258 /nfs/dbraw/zinc/59/32/58/553593258.db2.gz PDWPOYCZGFERKM-WMLDXEAASA-N -2 3 515.935 1.834 50 0 KDAAHL O=C(Cc1sc(N[C@@H](c2ccc(O)cc2)c2c(=O)[n-]c(=O)[nH]c2[O-])nc1[O-])Nc1ccc(Cl)cc1 ZINC000020135039 553593233 /nfs/dbraw/zinc/59/32/33/553593233.db2.gz PDWPOYCZGFERKM-YOEHRIQHSA-N -3 3 515.935 1.834 50 0 KDAAHL O=C(Cc1sc(N[C@@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1[O-])Nc1ccc(Cl)cc1 ZINC000020135039 553593231 /nfs/dbraw/zinc/59/32/31/553593231.db2.gz PDWPOYCZGFERKM-YOEHRIQHSA-N -2 3 515.935 1.834 50 0 KDAAHL COc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])cc1 ZINC000020559586 553672001 /nfs/dbraw/zinc/67/20/01/553672001.db2.gz FUUFKONCBYNFQM-YJBOKZPZSA-N -3 3 511.516 1.189 50 0 KDAAHL COc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])cc1 ZINC000020559586 553671999 /nfs/dbraw/zinc/67/19/99/553671999.db2.gz FUUFKONCBYNFQM-YJBOKZPZSA-N -2 3 511.516 1.189 50 0 KDAAHL COc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])cc1 ZINC000020559590 553671965 /nfs/dbraw/zinc/67/19/65/553671965.db2.gz FUUFKONCBYNFQM-MAUKXSAKSA-N -3 3 511.516 1.189 50 0 KDAAHL COc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])cc1 ZINC000020559590 553671963 /nfs/dbraw/zinc/67/19/63/553671963.db2.gz FUUFKONCBYNFQM-MAUKXSAKSA-N -2 3 511.516 1.189 50 0 KDAAHL O=C(Cc1sc(N[C@H](c2ccc(O)cc2)c2c(=O)[n-]c(=O)[nH]c2[O-])nc1[O-])Nc1cccc(Cl)c1 ZINC000020559608 553671952 /nfs/dbraw/zinc/67/19/52/553671952.db2.gz SOCMGNIAIKEUNK-WMLDXEAASA-N -3 3 515.935 1.834 50 0 KDAAHL O=C(Cc1sc(N[C@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1[O-])Nc1cccc(Cl)c1 ZINC000020559608 553671950 /nfs/dbraw/zinc/67/19/50/553671950.db2.gz SOCMGNIAIKEUNK-WMLDXEAASA-N -2 3 515.935 1.834 50 0 KDAAHL O=C(Cc1sc(N[C@@H](c2ccc(O)cc2)c2c(=O)[n-]c(=O)[nH]c2[O-])nc1[O-])Nc1cccc(Cl)c1 ZINC000020559610 553672022 /nfs/dbraw/zinc/67/20/22/553672022.db2.gz SOCMGNIAIKEUNK-YOEHRIQHSA-N -3 3 515.935 1.834 50 0 KDAAHL O=C(Cc1sc(N[C@@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1[O-])Nc1cccc(Cl)c1 ZINC000020559610 553672019 /nfs/dbraw/zinc/67/20/19/553672019.db2.gz SOCMGNIAIKEUNK-YOEHRIQHSA-N -2 3 515.935 1.834 50 0 KDAAHL Cc1cccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])c1C ZINC000020559612 553671943 /nfs/dbraw/zinc/67/19/43/553671943.db2.gz CWQBVOXZXGLOKC-LPHOPBHVSA-N -3 3 509.544 1.797 50 0 KDAAHL Cc1cccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])c1C ZINC000020559612 553671942 /nfs/dbraw/zinc/67/19/42/553671942.db2.gz CWQBVOXZXGLOKC-LPHOPBHVSA-N -2 3 509.544 1.797 50 0 KDAAHL Cc1cccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])c1C ZINC000020559617 553672302 /nfs/dbraw/zinc/67/23/02/553672302.db2.gz CWQBVOXZXGLOKC-QFBILLFUSA-N -3 3 509.544 1.797 50 0 KDAAHL Cc1cccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])c1C ZINC000020559617 553672300 /nfs/dbraw/zinc/67/23/00/553672300.db2.gz CWQBVOXZXGLOKC-QFBILLFUSA-N -2 3 509.544 1.797 50 0 KDAAHL Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])c(C)c1 ZINC000020559621 553672265 /nfs/dbraw/zinc/67/22/65/553672265.db2.gz DCVMSLXBUBTHSI-LPHOPBHVSA-N -3 3 509.544 1.797 50 0 KDAAHL Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])c(C)c1 ZINC000020559621 553672263 /nfs/dbraw/zinc/67/22/63/553672263.db2.gz DCVMSLXBUBTHSI-LPHOPBHVSA-N -2 3 509.544 1.797 50 0 KDAAHL Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])c(C)c1 ZINC000020559625 553672185 /nfs/dbraw/zinc/67/21/85/553672185.db2.gz DCVMSLXBUBTHSI-QFBILLFUSA-N -3 3 509.544 1.797 50 0 KDAAHL Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])c(C)c1 ZINC000020559625 553672180 /nfs/dbraw/zinc/67/21/80/553672180.db2.gz DCVMSLXBUBTHSI-QFBILLFUSA-N -2 3 509.544 1.797 50 0 KDAAHL Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])cc1C ZINC000020559629 553672245 /nfs/dbraw/zinc/67/22/45/553672245.db2.gz NUHPTYORIJRQDB-LPHOPBHVSA-N -3 3 509.544 1.797 50 0 KDAAHL Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])cc1C ZINC000020559629 553672243 /nfs/dbraw/zinc/67/22/43/553672243.db2.gz NUHPTYORIJRQDB-LPHOPBHVSA-N -2 3 509.544 1.797 50 0 KDAAHL Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])cc1C ZINC000020559633 553672204 /nfs/dbraw/zinc/67/22/04/553672204.db2.gz NUHPTYORIJRQDB-QFBILLFUSA-N -3 3 509.544 1.797 50 0 KDAAHL Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])cc1C ZINC000020559633 553672199 /nfs/dbraw/zinc/67/21/99/553672199.db2.gz NUHPTYORIJRQDB-QFBILLFUSA-N -2 3 509.544 1.797 50 0 KDAAHL O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)COc1cc([O-])c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 ZINC000035361131 554044292 /nfs/dbraw/zinc/04/42/92/554044292.db2.gz FULCZRFRCOZVKU-QGZVFWFLSA-N -2 3 507.455 1.851 50 0 biogenic KDAAHL O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)COc1cc([O-])c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 ZINC000035361131 554044289 /nfs/dbraw/zinc/04/42/89/554044289.db2.gz FULCZRFRCOZVKU-QGZVFWFLSA-N -2 3 507.455 1.851 50 0 biogenic KDAAHL O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049888963 565114425 /nfs/dbraw/zinc/11/44/25/565114425.db2.gz DVGGLGXQSFURLP-PYFXTMFGSA-N -3 3 594.525 1.725 50 0 biogenic,in-vitro KDAAHL O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049888963 565114414 /nfs/dbraw/zinc/11/44/14/565114414.db2.gz DVGGLGXQSFURLP-PYFXTMFGSA-N -2 3 594.525 1.725 50 0 biogenic,in-vitro KDAAHL C/C(Cl)=C/Cn1c(=O)n(C2=C([O-])N(c3ccccc3)C(=O)C2)c(=O)n(C2=C([O-])N(c3ccccc3)C(=O)C2)c1=O ZINC000053336829 554341716 /nfs/dbraw/zinc/34/17/16/554341716.db2.gz OXCFCVZHTJPCEJ-YXOXSWSVSA-N -2 3 563.954 1.324 50 0 KDAAHL Cc1c([O-])ccc2c(C)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc12 ZINC000070704873 553624093 /nfs/dbraw/zinc/62/40/93/553624093.db2.gz LQBFLYKFUMMQIK-SFTDATJTSA-N -2 3 552.584 1.403 50 0 biogenic KDAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)NCC(=O)NCC(=O)N3CCC(C(=O)[O-])(c4ccccc4)CC3)c(=O)oc12 ZINC000097957021 553843942 /nfs/dbraw/zinc/84/39/42/553843942.db2.gz LXPJUQRIWUQBMV-UHFFFAOYSA-N -2 3 563.607 1.925 50 0 KDAAHL O=P([O-])([O-])[C@@]1(Cc2cccnc2)O[P@@](=O)([O-])[C@](Cc2cccnc2)(P(=O)([O-])[O-])O[P@]1(=O)[O-] ZINC000097976252 553969037 /nfs/dbraw/zinc/96/90/37/553969037.db2.gz SEZUEFYYUDYBTC-OKILXGFUSA-N -6 3 530.196 1.342 50 0 KDAAHL O=C1c2ccc(Oc3cccc(Oc4ccc5c(c4)C(=O)N(c4c[nH]c(=O)[n-]c4=O)C5=O)c3)cc2C(=O)N1c1c[nH]c(=O)[n-]c1=O ZINC000098043414 554127109 /nfs/dbraw/zinc/12/71/09/554127109.db2.gz LGBOKHARKPVCNG-UHFFFAOYSA-N -2 3 620.490 1.626 50 0 KDAAHL CCOC(=O)CSC([S-])N=Nc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1 ZINC000100685228 554449327 /nfs/dbraw/zinc/44/93/27/554449327.db2.gz LOLVJAWXNDFLBH-UHFFFAOYSA-N -2 3 520.018 1.842 50 0 KDAAHL COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000100868989 554497527 /nfs/dbraw/zinc/49/75/27/554497527.db2.gz UHJBMHGOKUQDBE-LJQANCHMSA-N -2 3 530.868 1.876 50 0 KDAAHL COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000100868992 554497470 /nfs/dbraw/zinc/49/74/70/554497470.db2.gz UHJBMHGOKUQDBE-IBGZPJMESA-N -2 3 530.868 1.876 50 0 KDAAHL C/C(Cl)=C/Cn1c(=O)n(C2=C([O-])N(c3ccccc3)C(=O)C2)c(=O)n(C2=C([O-])N(c3ccccc3)C(=O)C2)c1=O ZINC000101151488 554657512 /nfs/dbraw/zinc/65/75/12/554657512.db2.gz OXCFCVZHTJPCEJ-WASAWGCPSA-N -2 3 563.954 1.324 50 0 KDAAHL C/C(Cl)=C/Cn1c(=O)n(C2=C([O-])N(c3ccccc3)C(=O)C2)c(=O)n(C2=C([O-])N(c3ccccc3)C(=O)C2)c1=O ZINC000101151491 554657501 /nfs/dbraw/zinc/65/75/01/554657501.db2.gz OXCFCVZHTJPCEJ-NNAJYLQYSA-N -2 3 563.954 1.324 50 0 KDAAHL COc1ccc(OC)c(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])c1 ZINC000102072405 554873902 /nfs/dbraw/zinc/87/39/02/554873902.db2.gz ITQZLZFVHHMJOK-LPHOPBHVSA-N -3 3 541.542 1.197 50 0 KDAAHL COc1ccc(OC)c(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])c1 ZINC000102072418 554873913 /nfs/dbraw/zinc/87/39/13/554873913.db2.gz ITQZLZFVHHMJOK-QFBILLFUSA-N -3 3 541.542 1.197 50 0 KDAAHL COc1ccc(Cl)cc1NC(=O)Cc1sc(N[C@@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[n-]c2=O)nc1[O-] ZINC000102072449 554873868 /nfs/dbraw/zinc/87/38/68/554873868.db2.gz YUDIDSQTSFSMQD-YJBOKZPZSA-N -3 3 545.961 1.842 50 0 KDAAHL COc1ccc(Cl)cc1NC(=O)Cc1sc(N[C@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[n-]c2=O)nc1[O-] ZINC000102072458 554873930 /nfs/dbraw/zinc/87/39/30/554873930.db2.gz YUDIDSQTSFSMQD-MAUKXSAKSA-N -3 3 545.961 1.842 50 0 KDAAHL COc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])cc1OC ZINC000102072523 554873896 /nfs/dbraw/zinc/87/38/96/554873896.db2.gz STVTVIIKHGETPM-LPHOPBHVSA-N -3 3 541.542 1.197 50 0 KDAAHL COc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])cc1OC ZINC000102072523 554873894 /nfs/dbraw/zinc/87/38/94/554873894.db2.gz STVTVIIKHGETPM-LPHOPBHVSA-N -2 3 541.542 1.197 50 0 KDAAHL COc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])cc1OC ZINC000102072532 554873873 /nfs/dbraw/zinc/87/38/73/554873873.db2.gz STVTVIIKHGETPM-QFBILLFUSA-N -3 3 541.542 1.197 50 0 KDAAHL COc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])cc1OC ZINC000102072532 554873871 /nfs/dbraw/zinc/87/38/71/554873871.db2.gz STVTVIIKHGETPM-QFBILLFUSA-N -2 3 541.542 1.197 50 0 KDAAHL CSc1cccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])c1 ZINC000102072540 554873890 /nfs/dbraw/zinc/87/38/90/554873890.db2.gz WHEYPTIIEMUCGQ-YJBOKZPZSA-N -3 3 527.584 1.902 50 0 KDAAHL CSc1cccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])c1 ZINC000102072540 554873889 /nfs/dbraw/zinc/87/38/89/554873889.db2.gz WHEYPTIIEMUCGQ-YJBOKZPZSA-N -2 3 527.584 1.902 50 0 KDAAHL CSc1cccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[n-]c3=O)nc2[O-])c1 ZINC000102072549 554873881 /nfs/dbraw/zinc/87/38/81/554873881.db2.gz WHEYPTIIEMUCGQ-MAUKXSAKSA-N -3 3 527.584 1.902 50 0 KDAAHL CSc1cccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2[O-])c1 ZINC000102072549 554873879 /nfs/dbraw/zinc/87/38/79/554873879.db2.gz WHEYPTIIEMUCGQ-MAUKXSAKSA-N -2 3 527.584 1.902 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(F)cc3)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072556 554873938 /nfs/dbraw/zinc/87/39/38/554873938.db2.gz RXHJVRFSEPKJNI-YJBOKZPZSA-N -3 3 529.506 1.328 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(F)cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000102072556 554873937 /nfs/dbraw/zinc/87/39/37/554873937.db2.gz RXHJVRFSEPKJNI-YJBOKZPZSA-N -2 3 529.506 1.328 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(F)cc3)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072565 554873935 /nfs/dbraw/zinc/87/39/35/554873935.db2.gz RXHJVRFSEPKJNI-QAPCUYQASA-N -3 3 529.506 1.328 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(F)cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000102072565 554873934 /nfs/dbraw/zinc/87/39/34/554873934.db2.gz RXHJVRFSEPKJNI-QAPCUYQASA-N -2 3 529.506 1.328 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccccc3F)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072577 554873920 /nfs/dbraw/zinc/87/39/20/554873920.db2.gz IBKURDYOMOQVGR-YJBOKZPZSA-N -3 3 529.506 1.328 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccccc3F)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072586 554873924 /nfs/dbraw/zinc/87/39/24/554873924.db2.gz IBKURDYOMOQVGR-QAPCUYQASA-N -3 3 529.506 1.328 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3cccc(Cl)c3)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072597 554873927 /nfs/dbraw/zinc/87/39/27/554873927.db2.gz UTBPGBSIVSNLSE-YJBOKZPZSA-N -3 3 545.961 1.842 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3cccc(Cl)c3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000102072597 554873926 /nfs/dbraw/zinc/87/39/26/554873926.db2.gz UTBPGBSIVSNLSE-YJBOKZPZSA-N -2 3 545.961 1.842 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3cccc(Cl)c3)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072603 554873916 /nfs/dbraw/zinc/87/39/16/554873916.db2.gz UTBPGBSIVSNLSE-QAPCUYQASA-N -3 3 545.961 1.842 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3cccc(Cl)c3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000102072603 554873915 /nfs/dbraw/zinc/87/39/15/554873915.db2.gz UTBPGBSIVSNLSE-QAPCUYQASA-N -2 3 545.961 1.842 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3cccc(C)c3C)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072612 554874118 /nfs/dbraw/zinc/87/41/18/554874118.db2.gz TVDRGLRAEALOGB-XLIONFOSSA-N -3 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3cccc(C)c3C)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000102072612 554874116 /nfs/dbraw/zinc/87/41/16/554874116.db2.gz TVDRGLRAEALOGB-XLIONFOSSA-N -2 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3cccc(C)c3C)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072618 554874173 /nfs/dbraw/zinc/87/41/73/554874173.db2.gz TVDRGLRAEALOGB-PXNSSMCTSA-N -3 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3cccc(C)c3C)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000102072618 554874171 /nfs/dbraw/zinc/87/41/71/554874171.db2.gz TVDRGLRAEALOGB-PXNSSMCTSA-N -2 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C)cc3C)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072633 554874111 /nfs/dbraw/zinc/87/41/11/554874111.db2.gz SHLWEPSTQVMOCB-XLIONFOSSA-N -3 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C)cc3C)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000102072633 554874109 /nfs/dbraw/zinc/87/41/09/554874109.db2.gz SHLWEPSTQVMOCB-XLIONFOSSA-N -2 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C)cc3C)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072637 554874103 /nfs/dbraw/zinc/87/41/03/554874103.db2.gz SHLWEPSTQVMOCB-PXNSSMCTSA-N -3 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C)cc3C)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000102072637 554874101 /nfs/dbraw/zinc/87/41/01/554874101.db2.gz SHLWEPSTQVMOCB-PXNSSMCTSA-N -2 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C)c(C)c3)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072650 554874132 /nfs/dbraw/zinc/87/41/32/554874132.db2.gz YFUKPQQXRNIWJV-XLIONFOSSA-N -3 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C)c(C)c3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000102072650 554874130 /nfs/dbraw/zinc/87/41/30/554874130.db2.gz YFUKPQQXRNIWJV-XLIONFOSSA-N -2 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C)c(C)c3)s2)c2c([O-])[nH]c(=O)[n-]c2=O)ccc1O ZINC000102072655 554874145 /nfs/dbraw/zinc/87/41/45/554874145.db2.gz YFUKPQQXRNIWJV-PXNSSMCTSA-N -3 3 539.570 1.806 50 0 KDAAHL COc1cc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C)c(C)c3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000102072655 554874144 /nfs/dbraw/zinc/87/41/44/554874144.db2.gz YFUKPQQXRNIWJV-PXNSSMCTSA-N -2 3 539.570 1.806 50 0 KDAAHL Cc1ccc(NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)Nc2ccc(C)cc2)CC(=O)[O-])CC(=O)[O-])cc1 ZINC000135749784 571448900 /nfs/dbraw/zinc/44/89/00/571448900.db2.gz HUOQDEYURNWNFT-UHFFFAOYSA-N -3 3 571.631 1.040 50 0 KDAAHL O=P([O-])([O-])[C@]1(Cc2cccnc2)O[P@@](=O)([O-])[C@](Cc2cccnc2)(P(=O)([O-])[O-])O[P@]1(=O)[O-] ZINC000212591882 571577077 /nfs/dbraw/zinc/57/70/77/571577077.db2.gz SEZUEFYYUDYBTC-KBPBESRZSA-N -6 3 530.196 1.342 50 0 KDAAHL CC(=O)CSc1nc(N)c(C(c2ccc3c(c2)OCO3)c2c(N)nc(SCC(C)=O)[n-]c2=O)c(=O)[n-]1 ZINC000221273828 571604140 /nfs/dbraw/zinc/60/41/40/571604140.db2.gz ZVBNAZTVLXTOQN-UHFFFAOYSA-N -2 3 530.588 1.289 50 0 KDAAHL CCOC(=O)CSc1nc(N)c(C(c2ccccc2)c2c(N)nc(SCC(=O)OCC)[n-]c2=O)c(=O)[n-]1 ZINC000221528795 571604127 /nfs/dbraw/zinc/60/41/27/571604127.db2.gz VVANOCUWBAFCHL-UHFFFAOYSA-N -2 3 546.631 1.508 50 0 KDAAHL Nc1nonc1-n1nnc(C(=O)[N-]N=C2c3ccccc3N(CC(=O)[O-])C2=O)c1CSc1ccccc1 ZINC000253483621 572290002 /nfs/dbraw/zinc/29/00/02/572290002.db2.gz IVJHPFVGFOOYAW-UHFFFAOYSA-N -2 3 519.503 1.090 50 0 KDAAHL