smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000000662709 551516518 /nfs/dbraw/zinc/51/65/18/551516518.db2.gz YWIBPGXVIBHHMR-UHFFFAOYSA-N -2 0 546.262 4.813 50 0 KJAARL COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C(=O)[O-])cc4C)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000000681561 551524261 /nfs/dbraw/zinc/52/42/61/551524261.db2.gz NRVBWTQLTILKBK-NDENLUEZSA-N -2 0 519.579 4.790 50 0 KJAARL COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000000681896 551524664 /nfs/dbraw/zinc/52/46/64/551524664.db2.gz UZKACOSJROAADZ-NDENLUEZSA-N -2 0 519.579 4.790 50 0 KJAARL Cc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(C)cc4C(=O)[O-])C5=O)cc3C2=O)c(C(=O)[O-])c1 ZINC000000819815 551543687 /nfs/dbraw/zinc/54/36/87/551543687.db2.gz FWLADRGCIIVGPK-UHFFFAOYSA-N -2 0 560.518 4.968 50 0 KJAARL O=S(=O)(C=C([O-])c1ccccc1)c1ccc(Oc2ccc(S(=O)(=O)C=C([O-])c3ccccc3)cc2)cc1 ZINC000000851601 551549894 /nfs/dbraw/zinc/54/98/94/551549894.db2.gz VGIUSKTUDZDNCD-UHFFFAOYSA-N -2 0 534.611 4.792 50 0 KJAARL O=C([O-])c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccc(C(=O)[O-])cc3)C4=O)cc2)cc1 ZINC000000864616 551552307 /nfs/dbraw/zinc/55/23/07/551552307.db2.gz JKOYWYOGNVLHNA-UHFFFAOYSA-N -2 0 507.454 4.907 50 0 KJAARL O=C([O-])c1ccccc1NC(=O)c1ccc(Br)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000000888028 551561101 /nfs/dbraw/zinc/56/11/01/551561101.db2.gz GCJVYOWWEXOIDQ-UHFFFAOYSA-N -2 0 554.216 4.963 50 0 KJAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2Br)c1 ZINC000000888060 551561078 /nfs/dbraw/zinc/56/10/78/551561078.db2.gz UNWSRIDEERBMIE-UHFFFAOYSA-N -2 0 554.216 4.963 50 0 KJAARL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1 ZINC000001131895 551615917 /nfs/dbraw/zinc/61/59/17/551615917.db2.gz RRZDBPXVVKALOI-UHFFFAOYSA-N -2 0 517.412 4.612 50 0 KJAARL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 ZINC000001146246 551618474 /nfs/dbraw/zinc/61/84/74/551618474.db2.gz AQNNQAHTZSVKCX-UHFFFAOYSA-N -2 0 531.439 4.921 50 0 KJAARL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)cc2)c1 ZINC000001146323 551618499 /nfs/dbraw/zinc/61/84/99/551618499.db2.gz NQBPMAXROLXUGC-UHFFFAOYSA-N -2 0 547.438 4.621 50 0 KJAARL Cc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3cc(C(=O)[O-])ccc3C)C4=O)cc2C1=O ZINC000001210152 551625301 /nfs/dbraw/zinc/62/53/01/551625301.db2.gz LDJUIFAECOZJQL-UHFFFAOYSA-N -2 0 560.518 4.968 50 0 KJAARL O=S(=O)(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000001232083 551629113 /nfs/dbraw/zinc/62/91/13/551629113.db2.gz JHJUYGMZIWDHMO-UHFFFAOYSA-N -2 0 565.859 4.981 50 0 KJAARL O=C(Nc1ccc(S(=O)(=O)[O-])c2ccccc12)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3ccccc23)cc1 ZINC000001690156 551689389 /nfs/dbraw/zinc/68/93/89/551689389.db2.gz HSLIWYJADKEAIM-UHFFFAOYSA-N -2 0 576.608 4.991 50 0 KJAARL CC(C)(C)C(=O)Nc1cc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc(C(=O)Nc2ccc(C(=O)[O-])cc2)c1 ZINC000002176639 551783470 /nfs/dbraw/zinc/78/34/70/551783470.db2.gz RFVBGKMTHNWSBK-UHFFFAOYSA-N -2 0 503.511 4.572 50 0 KJAARL O=C([O-])c1cccc(CN2C(=O)S/C(=C\c3cc(Br)c([O-])c(Br)c3)C2=O)c1 ZINC000002226960 551797115 /nfs/dbraw/zinc/79/71/15/551797115.db2.gz XSNABTLZEYETQD-AUWJEWJLSA-N -2 0 513.163 4.852 50 0 KJAARL C[C@@H](O[P@](=O)([O-])OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002569588 552130003 /nfs/dbraw/zinc/13/00/03/552130003.db2.gz HOFDVXHILSPFNS-OSPHWJPCSA-N -2 0 511.467 4.701 50 0 KJAARL CC(C)(C)c1nnc(Nc2ccc(Oc3ccc(Nc4nc(=O)c(C(C)(C)C)n[n-]4)cc3)cc2)[n-]c1=O ZINC000002718766 552163724 /nfs/dbraw/zinc/16/37/24/552163724.db2.gz LJJJQPKJMLYPGS-UHFFFAOYSA-N -2 0 502.579 4.518 50 0 KJAARL Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000002820003 552196913 /nfs/dbraw/zinc/19/69/13/552196913.db2.gz GUMKHKHMDFGRDK-UHFFFAOYSA-N -2 0 580.640 4.968 50 0 KJAARL Cc1ccc(S(=O)(=O)Nc2ccc(Cc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000002820004 1066211731 /nfs/dbraw/zinc/21/17/31/1066211731.db2.gz OUSHWCDFFOETNY-UHFFFAOYSA-N -2 0 594.667 4.892 50 0 KJAARL O=C([O-])c1cccc(NS(=O)(=O)c2ccc(Sc3ccc(S(=O)(=O)Nc4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000002836059 552197382 /nfs/dbraw/zinc/19/73/82/552197382.db2.gz ZNESJDOWFDOBRH-UHFFFAOYSA-N -2 0 584.653 4.836 50 0 KJAARL O=C([O-])c1ccc(NS(=O)(=O)c2ccc(Sc3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000002836060 1066211683 /nfs/dbraw/zinc/21/16/83/1066211683.db2.gz CDLPMSWDQPOISE-UHFFFAOYSA-N -2 0 584.653 4.836 50 0 KJAARL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)cc2)c(OC)c1 ZINC000002837070 552197684 /nfs/dbraw/zinc/19/76/84/552197684.db2.gz BMJYYPINDOGYNU-UHFFFAOYSA-N -2 0 547.438 4.621 50 0 KJAARL COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(S(=O)(=O)[N-]c2cc(C)ccc2OC)c2cccc3c2c1NC3=O ZINC000002840295 552198426 /nfs/dbraw/zinc/19/84/26/552198426.db2.gz HOCMDNGMRJQTSB-UHFFFAOYSA-N -2 0 567.645 4.641 50 0 KJAARL O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000002874794 552207349 /nfs/dbraw/zinc/20/73/49/552207349.db2.gz MSQIZMMRBAXERU-UHFFFAOYSA-N -2 0 549.055 4.650 50 0 KJAARL Cc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cc(C(=O)[O-])ccc3C)C4=O)cc2C1=O ZINC000002934294 552226829 /nfs/dbraw/zinc/22/68/29/552226829.db2.gz KYMNZLDIKMRHLJ-UHFFFAOYSA-N -2 0 588.528 4.532 50 0 KJAARL O=C([O-])c1ccc(N2C(=O)c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C(=O)[O-])cc5)cc4)cc3C2=O)cc1 ZINC000002949341 552228744 /nfs/dbraw/zinc/22/87/44/552228744.db2.gz ZESRCOGMCJVTCM-UHFFFAOYSA-N -2 0 543.509 4.509 50 0 KJAARL O=C([O-])c1ccc(S(=O)(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3cccc(C(=O)[O-])c3)C4=O)cc2)cc1 ZINC000002949642 552228758 /nfs/dbraw/zinc/22/87/58/552228758.db2.gz LUTLVLLCJXDECO-UHFFFAOYSA-N -2 0 543.509 4.509 50 0 KJAARL O=C([O-])c1ccc(Oc2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(c3cccc(C(=O)[O-])c3)C4=O)cc2)cc1 ZINC000002949777 552228792 /nfs/dbraw/zinc/22/87/92/552228792.db2.gz BNSJJJNMHLYYTE-UHFFFAOYSA-N -2 0 543.509 4.509 50 0 KJAARL O=C([O-])c1cc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)cc(C(=O)[O-])c1 ZINC000002981392 552250483 /nfs/dbraw/zinc/25/04/83/552250483.db2.gz QYXQADRODXRADG-UHFFFAOYSA-N -2 0 523.501 4.840 50 0 KJAARL COc1ccc([N-]S(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)[N-]c4ccc(OC)cc4OC)cc3)cc2)c(OC)c1 ZINC000003017737 552261166 /nfs/dbraw/zinc/26/11/66/552261166.db2.gz AWHIAIHVUCHWEW-UHFFFAOYSA-N -2 0 598.699 4.913 50 0 KJAARL COc1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]c4ccc(OC)cc4OC)cc3)cc2)c(OC)c1 ZINC000003017795 552261180 /nfs/dbraw/zinc/26/11/80/552261180.db2.gz FJZBXGISTIWYFT-UHFFFAOYSA-N -2 0 584.672 4.990 50 0 KJAARL O=C([O-])c1ccc(Oc2c(F)c(F)c(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)c(F)c2F)cc1C(=O)[O-] ZINC000003130702 552292447 /nfs/dbraw/zinc/29/24/47/552292447.db2.gz ZTLSPDHXVMBSPO-UHFFFAOYSA-N -4 0 510.304 4.620 50 0 KJAARL CC(C)(C)C(=O)Nc1cc(C(=O)Nc2ccccc2C(=O)[O-])cc(C(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000003142988 552295463 /nfs/dbraw/zinc/29/54/63/552295463.db2.gz RGNDVOHTIMLBON-UHFFFAOYSA-N -2 0 503.511 4.572 50 0 KJAARL O=C([O-])c1ccccc1NC(=O)c1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000003142995 552295495 /nfs/dbraw/zinc/29/54/95/552295495.db2.gz DZWXGLIRHZJDSE-UHFFFAOYSA-N -2 0 523.501 4.840 50 0 KJAARL O=C([O-])c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C(=O)[O-])C4=O)cc2)cc1 ZINC000003143059 552295756 /nfs/dbraw/zinc/29/57/56/552295756.db2.gz RYLCFFFRGKGXKA-UHFFFAOYSA-N -2 0 507.454 4.907 50 0 KJAARL Cc1noc([N-]S(=O)(=O)c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccccc3)cc2)c1C ZINC000003206819 552304769 /nfs/dbraw/zinc/30/47/69/552304769.db2.gz VYHMHXQEHWCUMF-UHFFFAOYSA-N -2 0 550.622 4.580 50 0 KJAARL O=C(Nc1ccc(S(=O)(=O)[N-]c2ccncn2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000003218313 552309027 /nfs/dbraw/zinc/30/90/27/552309027.db2.gz FOTAOYLFSIFVSC-UHFFFAOYSA-N -2 0 578.459 4.637 50 0 KJAARL O=C([O-])CSc1cc(C(=O)c2cc(F)ccc2[O-])cn2c(=O)c3c(-c4ccccc4)csc3nc12 ZINC000003426113 552384451 /nfs/dbraw/zinc/38/44/51/552384451.db2.gz IXYRAQRWNWECSO-UHFFFAOYSA-N -2 0 506.536 4.829 50 0 KJAARL O=S(=O)([N-]c1ccccc1O)c1ccc2oc3ccc(S(=O)(=O)[N-]c4ccccc4O)cc3c2c1 ZINC000003640351 552399901 /nfs/dbraw/zinc/39/99/01/552399901.db2.gz AGAHHLPJDRZCPW-UHFFFAOYSA-N -2 0 510.549 4.599 50 0 KJAARL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000004014553 552426291 /nfs/dbraw/zinc/42/62/91/552426291.db2.gz PZQARDNXDKTXFL-NSOVKSMOSA-N -2 0 574.678 4.694 50 0 KJAARL O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000004014558 552426279 /nfs/dbraw/zinc/42/62/79/552426279.db2.gz PZQARDNXDKTXFL-HNRBIFIRSA-N -2 0 574.678 4.694 50 0 KJAARL O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCCCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000004014570 552426276 /nfs/dbraw/zinc/42/62/76/552426276.db2.gz PZQARDNXDKTXFL-VSGBNLITSA-N -2 0 574.678 4.694 50 0 KJAARL O=S(=O)([O-])c1cc(-n2ncc(-c3ccccc3)n2)ccc1/C=C/c1ccc(-n2ncc(-c3ccccc3)n2)cc1S(=O)(=O)[O-] ZINC000004064998 552432088 /nfs/dbraw/zinc/43/20/88/552432088.db2.gz UXEKKQRJIGKQNP-VAWYXSNFSA-N -2 0 626.676 4.846 50 0 KJAARL CCCc1c(C(=O)OCC)[n-]c(C(=O)CCC(=O)c2[n-]c(C(=O)OCC)c(CCC)c2C(=O)OCC)c1C(=O)OCC ZINC000005844582 552510861 /nfs/dbraw/zinc/51/08/61/552510861.db2.gz XYXRQAAQUIONIT-UHFFFAOYSA-N -2 0 588.654 4.800 50 0 KJAARL COc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc(Br)c1O ZINC000006010211 552518375 /nfs/dbraw/zinc/51/83/75/552518375.db2.gz YAMKYELYNHITHA-UHFFFAOYSA-N -2 0 537.318 4.968 50 0 KJAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(N2C(=O)c3ccccc3C(=CNc3ccc(C(=O)[O-])c(O)c3)C2=O)c1 ZINC000006023860 552520550 /nfs/dbraw/zinc/52/05/50/552520550.db2.gz YDODDFCNVIOTFW-ULJHMMPZSA-N -2 0 585.594 4.540 50 0 KJAARL O=C([O-])c1ccccc1NC(=O)c1ccc(Br)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000006078678 552529823 /nfs/dbraw/zinc/52/98/23/552529823.db2.gz UCNGRDUTSZZKDV-UHFFFAOYSA-N -2 0 509.765 4.854 50 0 KJAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(N2C(=O)c3ccccc3C(=CNc3ccccc3C(=O)[O-])C2=O)c1 ZINC000006238584 552572288 /nfs/dbraw/zinc/57/22/88/552572288.db2.gz OJJZKRCYYUNNFG-MOHJPFBDSA-N -2 0 569.595 4.834 50 0 KJAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000008576247 553078024 /nfs/dbraw/zinc/07/80/24/553078024.db2.gz NYOKTNAFNJUIBS-UHFFFAOYSA-N -2 0 555.609 4.688 50 0 KJAARL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c1C ZINC000008576257 553078421 /nfs/dbraw/zinc/07/84/21/553078421.db2.gz CRJPHTAFINRUIN-UHFFFAOYSA-N -2 0 561.041 4.799 50 0 KJAARL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3C)cc2)c1C ZINC000008576264 553078228 /nfs/dbraw/zinc/07/82/28/553078228.db2.gz QTHBWQPGSBGSAK-UHFFFAOYSA-N -2 0 558.613 4.593 50 0 KJAARL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3cc(C)ccc3C)cc2)c1C ZINC000008576274 553078264 /nfs/dbraw/zinc/07/82/64/553078264.db2.gz KBKUKJNIBVRCTL-UHFFFAOYSA-N -2 0 554.650 4.762 50 0 KJAARL O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000008576300 553078389 /nfs/dbraw/zinc/07/83/89/553078389.db2.gz IAVOVEAIMTVNME-UHFFFAOYSA-N -2 0 593.506 4.760 50 0 KJAARL Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[n-]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(C(=O)[O-])cc1 ZINC000008695089 553120819 /nfs/dbraw/zinc/12/08/19/553120819.db2.gz MPFPYVBRLVZWBO-UHFFFAOYSA-N -3 0 560.574 4.717 50 0 KJAARL CSc1nc([O-])c(C(c2ccc3c(c2)OCO3)c2c([O-])nc(SC)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1 ZINC000008716680 553128910 /nfs/dbraw/zinc/12/89/10/553128910.db2.gz OGYPVAISBMNFLR-UHFFFAOYSA-N -2 0 600.678 4.542 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N(CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])c1ccccc1)c1ccccc1 ZINC000008874010 553174806 /nfs/dbraw/zinc/17/48/06/553174806.db2.gz KDCQIZLSYMBHQG-FATVKVNYSA-N -2 0 520.626 4.835 50 0 KJAARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c(C(=O)[O-])cnc4c3cccc4C(F)(F)F)cc2)n1 ZINC000009006231 553198056 /nfs/dbraw/zinc/19/80/56/553198056.db2.gz GEHAUPWKEJUHOA-UHFFFAOYSA-N -2 0 517.489 4.903 50 0 KJAARL O=C([O-])c1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2)C3=O)cc(C(=O)[O-])c1 ZINC000009553526 553278533 /nfs/dbraw/zinc/27/85/33/553278533.db2.gz BVGSZOMGNISTGS-UHFFFAOYSA-N -2 0 506.470 4.803 50 0 KJAARL COc1ccc(-c2n[nH]cc2C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1 ZINC000009972965 553323320 /nfs/dbraw/zinc/32/33/20/553323320.db2.gz ZOZNAPUXXVBSAY-UHFFFAOYSA-N -2 0 508.486 4.890 50 0 KJAARL CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(NC(C)=O)cc3)c3cccc4c3c2SC4=O)cc1 ZINC000011024160 553338402 /nfs/dbraw/zinc/33/84/02/553338402.db2.gz YTAKKSLCXPULIY-UHFFFAOYSA-N -2 0 610.695 4.604 50 0 KJAARL COc1cc(OC)c(S(=O)(=O)[N-]c2c(C)cccc2C)cc1S(=O)(=O)[N-]c1c(C)cccc1C ZINC000012462944 553367278 /nfs/dbraw/zinc/36/72/78/553367278.db2.gz XQWWBELYXYUSCM-UHFFFAOYSA-N -2 0 504.630 4.539 50 0 KJAARL CCc1nnc([N-]S(=O)(=O)c2ccc(-n3c(=S)[n-]nc3C34CC5CC(CC(C5)C3)C4)cc2)s1 ZINC000015021579 553526683 /nfs/dbraw/zinc/52/66/83/553526683.db2.gz IRIKHPXYFDGJSX-UHFFFAOYSA-N -2 0 502.691 4.612 50 0 KJAARL C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000018007499 553601412 /nfs/dbraw/zinc/60/14/12/553601412.db2.gz BPYKTIZUTYGOLE-IFADSCNNSA-N -2 0 584.673 4.531 50 0 endogenous,in-man KJAARL Cn1c(=O)c(C(c2cccc(Br)c2)c2c([O-])c3ccccc3n(C)c2=O)c([O-])c2ccccc21 ZINC000018200947 553610227 /nfs/dbraw/zinc/61/02/27/553610227.db2.gz KJGMXGLFDWYAGW-UHFFFAOYSA-N -2 0 517.379 4.744 50 0 KJAARL CCc1oc2cc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)ccc2c1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000024667138 553791305 /nfs/dbraw/zinc/79/13/05/553791305.db2.gz VSYGXLAJQDAWCZ-UHFFFAOYSA-N -2 0 658.346 4.905 50 0 in-vivo KJAARL Cc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C)cc4C(=O)[O-])C5=O)cc3C2=O)c(C(=O)[O-])c1 ZINC000029060381 561995679 /nfs/dbraw/zinc/99/56/79/561995679.db2.gz CVSOHAZJDIXYLL-UHFFFAOYSA-N -2 0 588.528 4.532 50 0 KJAARL O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)c1ccccc1 ZINC000029493154 1066467358 /nfs/dbraw/zinc/46/73/58/1066467358.db2.gz MMKSXLMHJHPRDX-VAWYXSNFSA-N -2 0 578.624 4.855 50 0 KJAARL CCC1=C(C)[C@H](CC2=N/C(=C\c3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000030725791 553855381 /nfs/dbraw/zinc/85/53/81/553855381.db2.gz KDCCOOGTVSRCHX-ZKQLQJAWSA-N -2 0 590.721 4.700 50 0 in-vitro KJAARL CCC1=C(C)[C@H](CC2=N/C(=C\c3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000030725795 553855716 /nfs/dbraw/zinc/85/57/16/553855716.db2.gz KDCCOOGTVSRCHX-ZNBDWXDLSA-N -2 0 590.721 4.700 50 0 in-vitro KJAARL CCC1=C(C)[C@@H](CC2=N/C(=C\c3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000030725798 553855452 /nfs/dbraw/zinc/85/54/52/553855452.db2.gz KDCCOOGTVSRCHX-CTZUBBMMSA-N -2 0 590.721 4.700 50 0 in-vitro KJAARL CCC1=C(C)[C@@H](CC2=N/C(=C\c3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000030725802 553855647 /nfs/dbraw/zinc/85/56/47/553855647.db2.gz KDCCOOGTVSRCHX-FKIPZPQASA-N -2 0 590.721 4.700 50 0 in-vitro KJAARL C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000032785893 553874804 /nfs/dbraw/zinc/87/48/04/553874804.db2.gz BPYKTIZUTYGOLE-BMNRKXRESA-N -2 0 584.673 4.531 50 0 in-vitro KJAARL C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000032785896 553874851 /nfs/dbraw/zinc/87/48/51/553874851.db2.gz BPYKTIZUTYGOLE-KDUUSRDASA-N -2 0 584.673 4.531 50 0 endogenous,in-man KJAARL Cc1cccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cccs5)ccc4n3)CC2)c1C ZINC000032985208 553885932 /nfs/dbraw/zinc/88/59/32/553885932.db2.gz LSMAVFOKNLKFSK-UHFFFAOYSA-N -2 0 522.652 4.739 50 0 KJAARL Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cccs5)ccc4n3)CC2)c1 ZINC000032985209 553885976 /nfs/dbraw/zinc/88/59/76/553885976.db2.gz XJLYGJHFCUUHLL-UHFFFAOYSA-N -2 0 522.652 4.739 50 0 KJAARL O=C([O-])c1cc(N2CCN(c3ccccc3)CC2)nc2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc21 ZINC000032985255 553886261 /nfs/dbraw/zinc/88/62/61/553886261.db2.gz CUXSEOYNHSJJHI-UHFFFAOYSA-N -2 0 523.014 4.714 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N(CCN(C(=O)[C@H]1CCCC[C@@H]1C(=O)[O-])c1ccccc1)c1ccccc1 ZINC000036664992 554230505 /nfs/dbraw/zinc/23/05/05/554230505.db2.gz KDCQIZLSYMBHQG-ASDGIDEWSA-N -2 0 520.626 4.835 50 0 KJAARL C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000053276076 554330525 /nfs/dbraw/zinc/33/05/25/554330525.db2.gz QBUVFDKTZJNUPP-BBROENKCSA-N -2 0 582.657 4.807 50 0 in-vivo KJAARL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2Cl)cc1 ZINC000059626873 554415215 /nfs/dbraw/zinc/41/52/15/554415215.db2.gz FVPMGFHBNLCFOJ-UHFFFAOYSA-N -2 0 563.082 4.959 50 0 KJAARL O=C([O-])c1ccccc1NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)ccc2Br)c1 ZINC000064622047 554513425 /nfs/dbraw/zinc/51/34/25/554513425.db2.gz VTRZTJQFXGPULB-UHFFFAOYSA-N -2 0 590.271 4.511 50 0 KJAARL COc1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(OC)cc4OC)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c(OC)c1 ZINC000095876411 553714347 /nfs/dbraw/zinc/71/43/47/553714347.db2.gz KWERBAWTHMJUHY-AATRIKPKSA-N -2 0 698.728 4.889 50 0 KJAARL O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000096022289 553720657 /nfs/dbraw/zinc/72/06/57/553720657.db2.gz NCFUIVZEVHWLDL-UHFFFAOYSA-N -2 0 678.817 4.735 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N(CCN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])Cc1ccccc1 ZINC000097940335 553764566 /nfs/dbraw/zinc/76/45/66/553764566.db2.gz AMLKSPVGNFTLOD-KXSOJQAOSA-N -2 0 548.680 4.826 50 0 KJAARL O=S(=O)([O-])c1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccc(S(=O)(=O)[O-])cc5)o4)cc3)o2)cc1 ZINC000097950375 553804217 /nfs/dbraw/zinc/80/42/17/553804217.db2.gz QDDWOOQHJYIUJV-UHFFFAOYSA-N -2 0 524.532 4.824 50 0 KJAARL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(Br)cc3)cc2)c1C ZINC000097982727 554005192 /nfs/dbraw/zinc/00/51/92/554005192.db2.gz DXYWSXZJYYZOEL-UHFFFAOYSA-N -2 0 605.492 4.908 50 0 KJAARL COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)ccc1C ZINC000097982891 554006079 /nfs/dbraw/zinc/00/60/79/554006079.db2.gz DAVCZUGBMJCIAY-UHFFFAOYSA-N -2 0 569.636 4.997 50 0 KJAARL Cc1noc([N-]S(=O)(=O)c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc(C)cc3)cc2)c1C ZINC000097983585 554010284 /nfs/dbraw/zinc/01/02/84/554010284.db2.gz JHUHWHVIMZMKCX-UHFFFAOYSA-N -2 0 564.649 4.888 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N(CCN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])Cc1ccccc1 ZINC000097993320 554031289 /nfs/dbraw/zinc/03/12/89/554031289.db2.gz AMLKSPVGNFTLOD-HPQIJTKRSA-N -2 0 548.680 4.826 50 0 KJAARL O=C([O-])c1cc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3)cc2)cc(C(=O)[O-])c1 ZINC000097994428 554031767 /nfs/dbraw/zinc/03/17/67/554031767.db2.gz AQIASBLULSFVFF-UHFFFAOYSA-N -4 0 584.493 4.776 50 0 KJAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2Br)cc1 ZINC000097994462 554031864 /nfs/dbraw/zinc/03/18/64/554031864.db2.gz FFUMBLPEPQMOCM-UHFFFAOYSA-N -2 0 554.216 4.963 50 0 KJAARL O=C([O-])c1cc(Br)ccc1NC(=O)c1cc(C(=O)Nc2ccc(Br)cc2C(=O)[O-])cc(N2C(=O)CCC2=O)c1 ZINC000098023125 554120251 /nfs/dbraw/zinc/12/02/51/554120251.db2.gz NEOFGUCQJZHNSF-UHFFFAOYSA-N -2 0 659.243 4.766 50 0 KJAARL COc1ccc(OCC(=O)Nc2ccc(Cc3ccc(NC(=O)COc4ccc(OC)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000098042833 554122541 /nfs/dbraw/zinc/12/25/41/554122541.db2.gz DDNBYEBPHZXMAH-UHFFFAOYSA-N -2 0 614.607 4.726 50 0 KJAARL O=C([O-])c1cc(-c2ccc(NC(=O)COc3ccccc3)c(C(=O)[O-])c2)ccc1NC(=O)COc1ccccc1 ZINC000098045549 554132453 /nfs/dbraw/zinc/13/24/53/554132453.db2.gz DGGGSPQAFMVZAF-UHFFFAOYSA-N -2 0 540.528 4.785 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N(CCN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@@H]1C(=O)[O-])Cc1ccccc1 ZINC000100012794 554180983 /nfs/dbraw/zinc/18/09/83/554180983.db2.gz AMLKSPVGNFTLOD-KMKVIZFGSA-N -2 0 548.680 4.826 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N(CCN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@@H]1C(=O)[O-])Cc1ccccc1 ZINC000100012799 554180960 /nfs/dbraw/zinc/18/09/60/554180960.db2.gz AMLKSPVGNFTLOD-LAJGZZDBSA-N -2 0 548.680 4.826 50 0 KJAARL C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000100019102 554182007 /nfs/dbraw/zinc/18/20/07/554182007.db2.gz KRAPUBRHQOHVHM-RXJXRUKPSA-N -2 0 584.673 4.828 50 0 KJAARL C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000100019104 554181875 /nfs/dbraw/zinc/18/18/75/554181875.db2.gz KRAPUBRHQOHVHM-WKLPKGRFSA-N -2 0 584.673 4.828 50 0 KJAARL C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000100019106 554181887 /nfs/dbraw/zinc/18/18/87/554181887.db2.gz KRAPUBRHQOHVHM-QRMBJJJISA-N -2 0 584.673 4.828 50 0 KJAARL C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000100019107 554181923 /nfs/dbraw/zinc/18/19/23/554181923.db2.gz KRAPUBRHQOHVHM-DEBGUFHHSA-N -2 0 584.673 4.828 50 0 KJAARL C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000100288986 554282145 /nfs/dbraw/zinc/28/21/45/554282145.db2.gz QBUVFDKTZJNUPP-MSGWKZGBSA-N -2 0 582.657 4.807 50 0 KJAARL C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000100350124 554330843 /nfs/dbraw/zinc/33/08/43/554330843.db2.gz QBUVFDKTZJNUPP-HGRWLXSMSA-N -2 0 582.657 4.807 50 0 KJAARL COc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc(OC)c1OC ZINC000100576952 554423619 /nfs/dbraw/zinc/42/36/19/554423619.db2.gz FEGBZMSYCBDCJE-UHFFFAOYSA-N -2 0 502.475 4.517 50 0 biogenic KJAARL CCCc1c(OCCCCOc2ccc(C(=O)C[C@H](SCC(=O)[O-])C(=O)[O-])cc2)ccc(C(C)=O)c1O ZINC000101041861 554567781 /nfs/dbraw/zinc/56/77/81/554567781.db2.gz TVFVNPJUYVADBG-DEOSSOPVSA-N -2 0 532.611 4.629 50 0 KJAARL CCCc1c(OCCCCOc2ccc(C(=O)C[C@@H](SCC(=O)[O-])C(=O)[O-])cc2)ccc(C(C)=O)c1O ZINC000101041863 554567744 /nfs/dbraw/zinc/56/77/44/554567744.db2.gz TVFVNPJUYVADBG-XMMPIXPASA-N -2 0 532.611 4.629 50 0 KJAARL CC[C@@H]1C(=O)N[C@H](CC2=N/C(=C/c3[nH]c(C[C@@H]4NC(=O)[C@H](C)[C@@H]4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)[C@@H]1C ZINC000101117105 554643382 /nfs/dbraw/zinc/64/33/82/554643382.db2.gz DEEUSUJLZQQESV-SKGUWQDFSA-N -2 0 594.753 4.571 50 0 in-vitro KJAARL CCOc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCCSC4CCCCC4)c(O)c3c2)cc1 ZINC000101630569 554811721 /nfs/dbraw/zinc/81/17/21/554811721.db2.gz PUGGZSDPGKBWHW-UHFFFAOYSA-N -2 0 543.711 4.913 50 0 KJAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000102233585 554900700 /nfs/dbraw/zinc/90/07/00/554900700.db2.gz LDEORDWKSWWZBJ-UHFFFAOYSA-N -2 0 555.609 4.688 50 0 KJAARL O=C([O-])c1cc(N2CCN(c3ccccc3Cl)CC2)nc2ccc([N-]S(=O)(=O)c3cccs3)cc21 ZINC000102314310 554910569 /nfs/dbraw/zinc/91/05/69/554910569.db2.gz CUFZDYSVSSKXAE-UHFFFAOYSA-N -2 0 529.043 4.775 50 0 KJAARL O=C([O-])c1cc(N2CCN(c3ccc(F)cc3)CC2)nc2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc21 ZINC000102314636 554911067 /nfs/dbraw/zinc/91/10/67/554911067.db2.gz USEPMFMJGTXJNL-UHFFFAOYSA-N -2 0 541.004 4.853 50 0 KJAARL O=C([O-])c1cc(N2CCN(c3ccccc3F)CC2)nc2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc21 ZINC000102314643 554911055 /nfs/dbraw/zinc/91/10/55/554911055.db2.gz TUCBMKQMJGGGLD-UHFFFAOYSA-N -2 0 541.004 4.853 50 0 KJAARL COc1cc(OC)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3cc(C)c(C(=O)[O-])s3)c2)cc1Cl ZINC000102837310 555080423 /nfs/dbraw/zinc/08/04/23/555080423.db2.gz NRKFMRLSUZQAHV-UHFFFAOYSA-N -2 0 525.004 4.787 50 0 KJAARL COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2F)ccc1N1CCCC1 ZINC000102972490 555182179 /nfs/dbraw/zinc/18/21/79/555182179.db2.gz AUNRHQDUIINAIW-UHFFFAOYSA-N -2 0 540.038 4.690 50 0 KJAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(-c3ccnc(-c4ccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)cc4)n3)cc1)C2=O ZINC000105439554 1066397418 /nfs/dbraw/zinc/39/74/18/1066397418.db2.gz UTESBYWJGMJSSV-UHFFFAOYSA-N -2 0 610.538 4.808 50 0 KJAARL O=C([O-])c1cc2ccc(Oc3nc(Oc4ccccc4)nc(Oc4ccc5cc(C(=O)[O-])c(=O)oc5c4)n3)cc2oc1=O ZINC000110074729 1066471419 /nfs/dbraw/zinc/47/14/19/1066471419.db2.gz MBUCHIHOYWFIIO-UHFFFAOYSA-N -2 0 581.449 4.858 50 0 KJAARL COc1ccc(N(C(=O)CCC(=O)N(C(=O)c2ccccc2C(=O)[O-])c2ccc(OC)cc2)C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000135710020 571448722 /nfs/dbraw/zinc/44/87/22/571448722.db2.gz JIEAOJFIHVVIOU-UHFFFAOYSA-N -2 0 624.602 4.927 50 0 KJAARL O=C([O-])c1cc(N2C(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc6c(c5)C(=O)N(c5ccc(O)c(C(=O)[O-])c5)C6=O)cc4)cc3C2=O)ccc1O ZINC000150363351 571464378 /nfs/dbraw/zinc/46/43/78/571464378.db2.gz VKSXDKYKNKTHSJ-UHFFFAOYSA-N -2 0 728.578 4.534 50 0 KJAARL O=C([N-]S(=O)(=O)c1ccccc1Cl)Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(=O)[N-]S(=O)(=O)c3ccccc3Cl)ccc1N2 ZINC000150388225 571470736 /nfs/dbraw/zinc/47/07/36/571470736.db2.gz OGYGOKJJQSYSGN-UHFFFAOYSA-N -2 0 696.572 4.904 50 0 KJAARL O=C([O-])c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(C(=O)Nc5ccccc5C(=O)[O-])cc4C3=O)n1)C2=O ZINC000150407778 571480149 /nfs/dbraw/zinc/48/01/49/571480149.db2.gz GRHJNMPCIGHPMI-UHFFFAOYSA-N -2 0 695.600 4.584 50 0 KJAARL O=C([O-])c1ccc(NC(=O)CCN2C(=O)S/C(=C3/SC(=O)N(CCC(=O)Nc4ccc(C(=O)[O-])cc4)C3=S)C2=S)cc1 ZINC000150422697 571488445 /nfs/dbraw/zinc/48/84/45/571488445.db2.gz UIZVIMJMQASGFN-FMQUCBEESA-N -2 0 644.734 4.644 50 0 KJAARL COc1cccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4cccc(OC)c4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c1 ZINC000150424612 1067163732 /nfs/dbraw/zinc/16/37/32/1067163732.db2.gz OGRCFSXNFPABLX-MDZDMXLPSA-N -2 0 638.676 4.872 50 0 KJAARL COc1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(OC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1 ZINC000150430925 571493301 /nfs/dbraw/zinc/49/33/01/571493301.db2.gz XWXRKVHVKPWJSC-ONEGZZNKSA-N -2 0 638.676 4.872 50 0 KJAARL O=C([O-])c1ccccc1NC(=O)CCN1C(=O)S/C(=C2\SC(=O)N(CCC(=O)Nc3ccccc3C(=O)[O-])C2=S)C1=S ZINC000150450516 571502377 /nfs/dbraw/zinc/50/23/77/571502377.db2.gz DLLXAGNSVGPZTB-FMQUCBEESA-N -2 0 644.734 4.644 50 0 KJAARL O=C([O-])c1ccc(Oc2ccc(-n3c(=O)c4cc5c(cc4c3=O)c(=O)n(-c3ccc(Oc4ccc(C(=O)[O-])cc4)cc3)c5=O)cc2)cc1 ZINC000150471024 571509579 /nfs/dbraw/zinc/50/95/79/571509579.db2.gz OYRPNJXVPGWPIZ-UHFFFAOYSA-N -2 0 640.560 4.872 50 0 KJAARL N=c1n(-c2ccccc2)c([O-])c(C(c2ccc3c(c2)OCO3)c2c([O-])n(-c3ccccc3)c(=N)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1 ZINC000150506427 1067163841 /nfs/dbraw/zinc/16/38/41/1067163841.db2.gz BWFPQGQZXICKAK-UHFFFAOYSA-N -2 0 690.716 4.849 50 0 KJAARL N=c1n(-c2ccccc2)c([O-])c(C(c2ccncc2)c2c([O-])n(-c3ccccc3)c(=N)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1 ZINC000150506434 1067163868 /nfs/dbraw/zinc/16/38/68/1067163868.db2.gz UXPOVQAZSVXJQW-UHFFFAOYSA-N -2 0 647.695 4.515 50 0 KJAARL CC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000150669260 571528745 /nfs/dbraw/zinc/52/87/45/571528745.db2.gz NERGVJCCFAPEMR-AWEZNQCLSA-N -2 0 818.909 4.735 50 0 KJAARL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)[O-])cc(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169633670 571554450 /nfs/dbraw/zinc/55/44/50/571554450.db2.gz SQTCRTQCPJICLD-KTQDUKAHSA-N -2 0 755.814 4.512 50 0 in-vitro KJAARL O=S(=O)([O-])c1cccc2c3nn(-c4ccc(/C=C/c5ccc(-n6nc7cc(S(=O)(=O)[O-])c8ccccc8c7n6)cc5S(=O)(=O)[O-])c(S(=O)(=O)[O-])c4)nc3ccc21 ZINC000195808984 1066486593 /nfs/dbraw/zinc/48/65/93/1066486593.db2.gz GXOZHJXWRMCPJG-CMDGGOBGSA-N -4 0 834.848 4.618 50 0 KJAARL O=S(=O)([O-])c1ccc2c3nn(-c4ccc(/C=C/c5ccc(-n6nc7ccc8cc(S(=O)(=O)[O-])ccc8c7n6)cc5S(=O)(=O)[O-])c(S(=O)(=O)[O-])c4)nc3ccc2c1 ZINC000197490257 1066487969 /nfs/dbraw/zinc/48/79/69/1066487969.db2.gz UTWNYBLAPKDLAJ-OWOJBTEDSA-N -4 0 834.848 4.618 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N(CCN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])Cc1ccccc1 ZINC000247340848 572241669 /nfs/dbraw/zinc/24/16/69/572241669.db2.gz AMLKSPVGNFTLOD-JUDWXZBOSA-N -2 0 548.680 4.826 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N(CCN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])Cc1ccccc1 ZINC000247340857 572241493 /nfs/dbraw/zinc/24/14/93/572241493.db2.gz AMLKSPVGNFTLOD-YVHASNINSA-N -2 0 548.680 4.826 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCCCCCCCCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000247353008 572241990 /nfs/dbraw/zinc/24/19/90/572241990.db2.gz CORCJTOGOKXXLB-CJRSTVEYSA-N -2 0 508.700 4.902 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCCCCCCCCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000247353027 572241801 /nfs/dbraw/zinc/24/18/01/572241801.db2.gz CORCJTOGOKXXLB-NEWJYFPISA-N -2 0 508.700 4.902 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)NCCCCCCCCCCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000247353043 572241866 /nfs/dbraw/zinc/24/18/66/572241866.db2.gz CORCJTOGOKXXLB-UEQSERJNSA-N -2 0 508.700 4.902 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N(CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])c1ccccc1)c1ccccc1 ZINC000247385521 572242117 /nfs/dbraw/zinc/24/21/17/572242117.db2.gz KDCQIZLSYMBHQG-QEGGNFSNSA-N -2 0 520.626 4.835 50 0 KJAARL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N(CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])c1ccccc1)c1ccccc1 ZINC000247385533 572242236 /nfs/dbraw/zinc/24/22/36/572242236.db2.gz KDCQIZLSYMBHQG-XDZVQPMWSA-N -2 0 520.626 4.835 50 0 KJAARL O=C([O-])/C=C/C(=O)Nc1ccc(C(=O)/C=C/c2ccc(/C=C\C(=O)c3ccc(NC(=O)/C=C/C(=O)[O-])cc3)cc2)cc1 ZINC000252462043 572261285 /nfs/dbraw/zinc/26/12/85/572261285.db2.gz PIZBBENYSVYOIQ-METXPAEUSA-N -2 0 564.550 4.637 50 0 KJAARL O=C([O-])/C=C/C(=O)Nc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(NC(=O)/C=C\C(=O)[O-])cc3)cc2)cc1 ZINC000252462044 572261283 /nfs/dbraw/zinc/26/12/83/572261283.db2.gz PIZBBENYSVYOIQ-TZZIGMOESA-N -2 0 564.550 4.637 50 0 KJAARL O=C([O-])c1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000252625206 572270439 /nfs/dbraw/zinc/27/04/39/572270439.db2.gz QFFQBMVBOOTHKH-UHFFFAOYSA-N -2 0 512.507 4.636 50 0 KJAARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Cl)cc1Cl ZINC000252668818 572274211 /nfs/dbraw/zinc/27/42/11/572274211.db2.gz FRFKPEGMSUITQN-UHFFFAOYSA-N -2 0 509.327 4.847 50 0 KJAARL COc1cc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4)oc32)ccc1OCC(=O)[O-] ZINC000253412649 572288108 /nfs/dbraw/zinc/28/81/08/572288108.db2.gz RQCLPIKMMMSUBI-NRFANRHFSA-N -2 0 573.598 4.878 50 0 KJAARL COc1cc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4)oc32)ccc1OCC(=O)[O-] ZINC000253412650 572288111 /nfs/dbraw/zinc/28/81/11/572288111.db2.gz RQCLPIKMMMSUBI-OAQYLSRUSA-N -2 0 573.598 4.878 50 0 KJAARL Cc1nn(-c2ccc(F)cc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000254349171 1067143281 /nfs/dbraw/zinc/14/32/81/1067143281.db2.gz JPHGXYNGGCIUDO-UHFFFAOYSA-N -2 0 572.962 4.826 50 0 KJAARL Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000254397997 1067144605 /nfs/dbraw/zinc/14/46/05/1067144605.db2.gz HCCQCKXHCWBSHF-UHFFFAOYSA-N -2 0 554.972 4.687 50 0 KJAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(N=Nc2c(N)[n-]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1 ZINC000254414579 1067144676 /nfs/dbraw/zinc/14/46/76/1067144676.db2.gz LFZWGDXVZVVKSI-UHFFFAOYSA-N -2 0 581.869 4.852 50 0 KJAARL Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c(C)c1 ZINC000254555584 1067148754 /nfs/dbraw/zinc/14/87/54/1067148754.db2.gz ZGWFBRVGHDRQLA-UHFFFAOYSA-N -2 0 519.923 4.726 50 0 KJAARL O=C(NN=Cc1c(F)cccc1Cl)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000254703358 1067151257 /nfs/dbraw/zinc/15/12/57/1067151257.db2.gz CHTPNAQQEBWTMQ-UHFFFAOYSA-N -2 0 599.112 4.968 50 0 KJAARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cccc(Cl)c1Cl ZINC000254752064 1067153265 /nfs/dbraw/zinc/15/32/65/1067153265.db2.gz SBDHYQKXWKVMEQ-UHFFFAOYSA-N -2 0 509.327 4.847 50 0 KJAARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cc(Br)c([O-])c(Br)c1 ZINC000254762057 1067153638 /nfs/dbraw/zinc/15/36/38/1067153638.db2.gz BKJCCYZSBMSZNS-UHFFFAOYSA-N -3 0 614.228 4.770 50 0 KJAARL CC[C@@H]1[C@@H](C)C(=O)N[C@H]1Cc1[nH]c(/C=C2\N=C(C[C@H]3NC(=O)[C@@H](CC)[C@H]3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C ZINC000257372364 572322307 /nfs/dbraw/zinc/32/23/07/572322307.db2.gz DEEUSUJLZQQESV-HQRAXZOMSA-N -2 0 594.753 4.571 50 0 in-vitro KJAARL CC[C@@H]1[C@@H](C)C(=O)N[C@H]1Cc1[nH]c(/C=C2\N=C(C[C@H]3NC(=O)[C@@H](CC)[C@@H]3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C ZINC000257372365 572322309 /nfs/dbraw/zinc/32/23/09/572322309.db2.gz DEEUSUJLZQQESV-PFOBLISHSA-N -2 0 594.753 4.571 50 0 in-vitro KJAARL CC[C@@H]1C(=O)N[C@H](CC2=N/C(=C\c3[nH]c(C[C@@H]4NC(=O)[C@H](C)[C@@H]4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)[C@H]1C ZINC000257372366 572322302 /nfs/dbraw/zinc/32/23/02/572322302.db2.gz DEEUSUJLZQQESV-VSMVJGIFSA-N -2 0 594.753 4.571 50 0 in-vitro KJAARL CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H]([C@H]2c3ccccc3CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)[O-])[C@H]1C(=O)[O-] ZINC000601014290 1066202594 /nfs/dbraw/zinc/20/25/94/1066202594.db2.gz DCGTZJZLZKKPEH-KIHHCIJBSA-N -2 0 552.624 4.962 50 0 KJAARL CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H]([C@H]2c3ccccc3CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000601014294 1066202524 /nfs/dbraw/zinc/20/25/24/1066202524.db2.gz DCGTZJZLZKKPEH-NVPYSNMXSA-N -2 0 552.624 4.962 50 0 KJAARL CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H]([C@H]2c3ccccc3CN(C(=O)OC(C)(C)C)[C@H]2C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000601014297 1066202571 /nfs/dbraw/zinc/20/25/71/1066202571.db2.gz DCGTZJZLZKKPEH-UEQSERJNSA-N -2 0 552.624 4.962 50 0 KJAARL CC(C)(C)OC(=O)N1Cc2ccccc2[C@H]([C@@H]2c3ccccc3CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000601014300 1066202537 /nfs/dbraw/zinc/20/25/37/1066202537.db2.gz DCGTZJZLZKKPEH-WAPCQROESA-N -2 0 552.624 4.962 50 0 KJAARL