smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(OC)c2)ccc1[N-][NH+]=C1C=Cc2c(S(=O)(=O)[O-])ccc(N)c2C1=O ZINC000150460419 1071327027 /nfs/dbraw/zinc/32/70/27/1071327027.db2.gz LJYNGPGCTAINSF-NGHPONOGSA-N -2 3 744.764 7.577 40 10 KKCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000409237858 1073124937 /nfs/dbraw/zinc/12/49/37/1073124937.db2.gz KAAPNMREQKMKJY-WUXMJOGZSA-N -2 3 574.678 5.109 40 10 KKCBHL CC(=O)C(C(C)=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000104196721 571376659 /nfs/dbraw/zinc/37/66/59/571376659.db2.gz NJQRWEWZVYTPIW-UHFFFAOYSA-N -2 3 605.521 6.010 40 10 KKCBHL O=C([O-])c1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3ccc(Oc4ccccc4)cc3)cc2[C@H]2C=CC[C@H]21 ZINC000104649409 571382968 /nfs/dbraw/zinc/38/29/68/571382968.db2.gz VWXPFWPCOIRXTO-FVXXUCQHSA-N -2 3 538.625 6.804 40 10 KKCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cccc(Br)c2)N3)cc1 ZINC000104650002 571383184 /nfs/dbraw/zinc/38/31/84/571383184.db2.gz HLRXTTVHGPNEPQ-YZUZCNPQSA-N -2 3 525.424 5.775 40 10 KKCBHL Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N/c1ccc(/N=N\c2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)c2cc(S(=O)(=O)[O-])ccc12 ZINC000150368121 571465166 /nfs/dbraw/zinc/46/51/66/571465166.db2.gz MGEUYNUIICICAX-NGHPONOGSA-N -3 3 710.750 8.166 40 10 KKCBHL Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000224871772 571625307 /nfs/dbraw/zinc/62/53/07/571625307.db2.gz HEECASSWUBHJHA-RPBOFIJWSA-N -2 3 519.026 5.723 40 10 KKCBHL Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000224874514 571625674 /nfs/dbraw/zinc/62/56/74/571625674.db2.gz MANXTCNPOJPSRT-UIOOFZCWSA-N -2 3 533.053 6.032 40 10 KKCBHL COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cc(C(=O)[O-])ccc3C)c2C)ccc1[N-]S(C)(=O)=O ZINC000225431164 571798865 /nfs/dbraw/zinc/79/88/65/571798865.db2.gz QUESWOZNSBNRJS-VSGBNLITSA-N -2 3 605.742 5.053 40 10 KKCBHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)C3=O)cc2)cc1 ZINC000408527157 572159662 /nfs/dbraw/zinc/15/96/62/572159662.db2.gz CVUYJOSSXQVVOU-TWKHWXDSSA-N -2 3 610.736 5.842 40 10 KKCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc(Cl)c1[O-] ZINC000408934257 1071235564 /nfs/dbraw/zinc/23/55/64/1071235564.db2.gz DKMLZUBDFKKNMB-YBFXNURJSA-N -2 3 527.360 5.343 40 10 KKCBHL C[C@@H]1CN(Cc2cc(C(C)(C)c3cc(Cl)c([O-])c(CN4C[C@@H](C)O[C@@H](C)C4)c3)cc(Cl)c2[O-])C[C@@H](C)O1 ZINC000004744472 552474992 /nfs/dbraw/zinc/47/49/92/552474992.db2.gz ISNRKMUXFUDLIX-WTGUMLROSA-N -2 3 551.555 5.949 40 10 KKCBHL COC(c1ccccc1)(c1ccccc1)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000004773098 552481497 /nfs/dbraw/zinc/48/14/97/552481497.db2.gz WCQCDEJHUUSWBX-UHFFFAOYSA-N -2 3 584.719 6.227 40 10 KKCBHL Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)C2=O)cc1C ZINC000100959063 554541741 /nfs/dbraw/zinc/54/17/41/554541741.db2.gz JRNXSSHNRUSNKV-KQWNVCNZSA-N -2 3 619.497 5.599 40 10 KKCBHL O=C(Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc3c([O-])cc(S(=O)(=O)[O-])cc3c1)c2O)c1ccccc1 ZINC000104367230 571379598 /nfs/dbraw/zinc/37/95/98/571379598.db2.gz PMEOFEZYPUQMMU-FLWNBWAVSA-N -3 3 593.595 5.565 40 10 KKCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(OCc4ccc([N+](=O)[O-])cc4)cc2)N3)cc1 ZINC000104650065 571383210 /nfs/dbraw/zinc/38/32/10/571383210.db2.gz LYHRYSGVDFRAMT-WTNLLYQRSA-N -2 3 597.649 6.499 40 10 KKCBHL Cn1c2ccccc2c([O-])c(C(=O)C[C@@H](Nc2cccc3cccc(N)c32)c2c([O-])ccc3ccccc32)c1=O ZINC000104827660 571386814 /nfs/dbraw/zinc/38/68/14/571386814.db2.gz PQFLLDDZKCKJCX-RUZDIDTESA-N -2 3 529.596 6.265 40 10 KKCBHL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)c1 ZINC000150398840 571477448 /nfs/dbraw/zinc/47/74/48/571477448.db2.gz GKYLLLXLYQLGGE-RYQLWAFASA-N -2 3 634.332 6.649 40 10 KKCBHL Cc1cc(/N=N/c2ccc(NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)c3ccc(S(=O)(=O)[O-])cc23)ccc1/N=N/c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1 ZINC000150482864 571513471 /nfs/dbraw/zinc/51/34/71/571513471.db2.gz GVSVWYKBBAIBAQ-SKTMOEBPSA-N -3 3 814.858 9.836 40 10 KKCBHL Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1ccccc1C(=O)[O-] ZINC000224871426 571625209 /nfs/dbraw/zinc/62/52/09/571625209.db2.gz REZBNFAUJGOTSH-RPBOFIJWSA-N -2 3 519.026 5.723 40 10 KKCBHL Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000224871675 571625267 /nfs/dbraw/zinc/62/52/67/571625267.db2.gz TTZKHCRCPYPMBO-DQEYMECFSA-N -2 3 519.026 5.723 40 10 KKCBHL Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000224874477 571625692 /nfs/dbraw/zinc/62/56/92/571625692.db2.gz MANXTCNPOJPSRT-IZZNHLLZSA-N -2 3 533.053 6.032 40 10 KKCBHL COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(C(=O)[O-])ccc3C)c2C)ccc1[N-]S(C)(=O)=O ZINC000225431054 571798763 /nfs/dbraw/zinc/79/87/63/571798763.db2.gz QUESWOZNSBNRJS-NSOVKSMOSA-N -2 3 605.742 5.053 40 10 KKCBHL COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(Cl)c2)c1=O ZINC000408535993 572190304 /nfs/dbraw/zinc/19/03/04/572190304.db2.gz VCRWSJSUBRNDTG-JCMHNJIXSA-N -2 3 525.030 5.485 40 10 KKCBHL O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C(=O)/C1=C/NN1C(=O)c2cccc3cc([O-])cc(c32)C1=O ZINC000408536301 572190715 /nfs/dbraw/zinc/19/07/15/572190715.db2.gz VZPKPJDRROMISV-BUVRLJJBSA-N -2 3 655.505 5.043 40 10 KKCBHL Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408537138 572193291 /nfs/dbraw/zinc/19/32/91/572193291.db2.gz ZGTZOKWFEZTILB-HMAPJEAMSA-N -2 3 618.351 6.348 40 10 KKCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc(Cl)c1[O-] ZINC000408939406 1071324342 /nfs/dbraw/zinc/32/43/42/1071324342.db2.gz SEVPHWXZWCVYTL-DJKKODMXSA-N -2 3 561.805 5.997 40 10 KKCBHL O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000408722536 1071532795 /nfs/dbraw/zinc/53/27/95/1071532795.db2.gz JWKGOBHVRGQYHA-ONNFQVAWSA-N -2 3 551.043 5.055 40 10 KKCBHL Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)SC2=S)c(Cl)c1 ZINC000409144283 1072536622 /nfs/dbraw/zinc/53/66/22/1072536622.db2.gz KNURTPVMRSJVDY-JAIQZWGSSA-N -2 3 512.996 5.461 40 10 KKCBHL Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)SC2=S)c(Cl)c1 ZINC000409141118 1072554503 /nfs/dbraw/zinc/55/45/03/1072554503.db2.gz MCEKOJBBSOAOAH-GRSHGNNSSA-N -2 3 533.414 5.806 40 10 KKCBHL Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)SC2=S)c(Cl)c1 ZINC000409149294 1072636699 /nfs/dbraw/zinc/63/66/99/1072636699.db2.gz ASJLHQFMALSLEP-GRSHGNNSSA-N -2 3 533.414 5.806 40 10 KKCBHL C=C/C=C\C(=C/C)N1C(=O)C(=Cc2c([O-])n(-c3ccc(Cl)cc3)c(=S)[n-]c2=O)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1 ZINC000409182130 1072791922 /nfs/dbraw/zinc/79/19/22/1072791922.db2.gz IJRCKMGHWKADQF-WTQROMRGSA-N -2 3 724.264 5.640 40 10 KKCBHL C=C/C=C\C(=C/C)N1C(=O)C(=Cc2c([O-])n(-c3ccc(Cl)cc3)c(=S)[n-]c2=O)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1 ZINC000409182128 1072792037 /nfs/dbraw/zinc/79/20/37/1072792037.db2.gz IJRCKMGHWKADQF-KESMSSKLSA-N -2 3 724.264 5.640 40 10 KKCBHL O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2ccc(=O)c([O-])c-2oc2c(O)c([O-])ccc21 ZINC000005125268 552494157 /nfs/dbraw/zinc/49/41/57/552494157.db2.gz BCMXMLPZPYKPMA-UHFFFAOYSA-N -3 3 502.089 5.993 40 10 KKCBHL O=C([O-])c1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2[C@H]2C=CC[C@H]21 ZINC000058847872 554367256 /nfs/dbraw/zinc/36/72/56/554367256.db2.gz VASQFDAIGKDEQP-GLDPYIMESA-N -2 3 515.418 6.319 40 10 KKCBHL O=C([O-])c1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2[C@H]2C=CC[C@H]21 ZINC000058848413 554368092 /nfs/dbraw/zinc/36/80/92/554368092.db2.gz XAOMUCHBMASYEB-GLDPYIMESA-N -2 3 514.525 6.031 40 10 KKCBHL COc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@H]32)c1OC ZINC000058849909 554369428 /nfs/dbraw/zinc/36/94/28/554369428.db2.gz OEZOXIHSLXKKNG-DFIYOIEZSA-N -2 3 506.580 5.029 40 10 KKCBHL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc([O-])c(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)c1 ZINC000100922857 554522927 /nfs/dbraw/zinc/52/29/27/554522927.db2.gz PKGCHEPSVUZENS-UXRUFTSHSA-N -3 3 520.593 5.446 40 10 KKCBHL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(O)c(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)c1 ZINC000100922857 554522930 /nfs/dbraw/zinc/52/29/30/554522930.db2.gz PKGCHEPSVUZENS-UXRUFTSHSA-N -2 3 520.593 5.446 40 10 KKCBHL O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C([O-])=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1[O-] ZINC000101510078 554792238 /nfs/dbraw/zinc/79/22/38/554792238.db2.gz VRBLWSNMXXFIDO-BLTPOFBISA-N -4 3 612.598 6.004 40 10 KKCBHL O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C(O)=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1[O-] ZINC000101510078 554792240 /nfs/dbraw/zinc/79/22/40/554792240.db2.gz VRBLWSNMXXFIDO-BLTPOFBISA-N -3 3 612.598 6.004 40 10 KKCBHL O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C([O-])=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1[O-] ZINC000101510073 554792254 /nfs/dbraw/zinc/79/22/54/554792254.db2.gz VRBLWSNMXXFIDO-OYUDAGAHSA-N -4 3 612.598 6.004 40 10 KKCBHL O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C(O)=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1[O-] ZINC000101510073 554792257 /nfs/dbraw/zinc/79/22/57/554792257.db2.gz VRBLWSNMXXFIDO-OYUDAGAHSA-N -3 3 612.598 6.004 40 10 KKCBHL O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cc(-c3c(O)ccc4ccccc43)c([O-])c3ccccc23)ccc1Cl ZINC000102395790 554919180 /nfs/dbraw/zinc/91/91/80/554919180.db2.gz SDGSTBGHXIIKAR-UHFFFAOYSA-N -2 3 520.950 6.434 40 10 KKCBHL COc1ccc(S(=O)(=O)[N-]c2cc(-c3c(C)[n-]n(-c4ccccc4)c3=O)c(O)c3ccccc23)cc1OC ZINC000102596358 554977131 /nfs/dbraw/zinc/97/71/31/554977131.db2.gz WIVPAGHZQIQVRM-UHFFFAOYSA-N -2 3 531.590 5.230 40 10 KKCBHL COc1ccc(S(=O)(=O)[N-]c2cc(-c3c(C)[n-]n(-c4ccccc4)c3=O)c([O-])c3ccccc23)cc1OC ZINC000102596358 554977134 /nfs/dbraw/zinc/97/71/34/554977134.db2.gz WIVPAGHZQIQVRM-UHFFFAOYSA-N -3 3 531.590 5.230 40 10 KKCBHL O=C([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(Cl)c(C(F)(F)F)c4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000104648682 571382673 /nfs/dbraw/zinc/38/26/73/571382673.db2.gz WXABRWVTPBLSHO-XLNZFTOWSA-N -2 3 548.970 6.684 40 10 KKCBHL Cn1c(=O)c(C(=O)C[C@@H](Nc2ccccc2Br)c2c([O-])ccc3ccccc32)c([O-])c2ccccc21 ZINC000104827479 571386779 /nfs/dbraw/zinc/38/67/79/571386779.db2.gz XHPFIHNXOXDWLA-JOCHJYFZSA-N -2 3 543.417 6.292 40 10 KKCBHL Cn1c(=O)c(C(=O)C[C@H](Nc2cc(Cl)ccc2Cl)c2c([O-])ccc3ccccc32)c([O-])c2ccccc21 ZINC000104827715 571386811 /nfs/dbraw/zinc/38/68/11/571386811.db2.gz IHAITQKDZDOHKD-QFIPXVFZSA-N -2 3 533.411 6.836 40 10 KKCBHL Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N/c1ccc(/N=N/c2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)c2cc(S(=O)(=O)[O-])ccc12 ZINC000150368127 571465306 /nfs/dbraw/zinc/46/53/06/571465306.db2.gz MGEUYNUIICICAX-HVMBLDELSA-N -3 3 710.750 8.166 40 10 KKCBHL O=C1[N-]C(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1 ZINC000408933567 1070266502 /nfs/dbraw/zinc/26/65/02/1070266502.db2.gz AVZCTXLZKHWGLE-GIJQJNRQSA-N -2 3 562.203 5.707 40 10 KKCBHL Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3cc(I)c([O-])c(I)c3)SC2=S)c(Cl)c1 ZINC000409149915 1072632034 /nfs/dbraw/zinc/63/20/34/1072632034.db2.gz VJZKXUWYPPCXSY-VGOFMYFVSA-N -2 3 656.692 5.109 40 10 KKCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000409248967 1073145884 /nfs/dbraw/zinc/14/58/84/1073145884.db2.gz RUUONUBGAQCECS-WUXMJOGZSA-N -2 3 594.203 5.166 40 10 KKCBHL C[C@@H]1CN(Cc2cc(C(C)(C)c3cc(Cl)c([O-])c(CN4C[C@H](C)O[C@@H](C)C4)c3)cc(Cl)c2[O-])C[C@H](C)O1 ZINC000004744469 552474861 /nfs/dbraw/zinc/47/48/61/552474861.db2.gz ISNRKMUXFUDLIX-LWYYNNOASA-N -2 3 551.555 5.949 40 10 KKCBHL O=C([O-])c1cc(-c2ccc(C=C3SC(=S)N(N=C([O-])NC4CCCCC4)C3=O)o2)ccc1Cl ZINC000009235655 553225454 /nfs/dbraw/zinc/22/54/54/553225454.db2.gz TUQSNDRJDBGDFS-WOJGMQOQSA-N -2 3 506.005 5.046 40 10 KKCBHL O=C([O-])c1cc(-c2ccc(C=C3SC(=S)N([N-]C(=O)NC4CCCCC4)C3=O)o2)ccc1Cl ZINC000009235655 553225456 /nfs/dbraw/zinc/22/54/56/553225456.db2.gz TUQSNDRJDBGDFS-WOJGMQOQSA-N -2 3 506.005 5.046 40 10 KKCBHL CC(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1[O-] ZINC000026787043 553821187 /nfs/dbraw/zinc/82/11/87/553821187.db2.gz HPDXCFAICMPYCL-UHFFFAOYSA-N -2 3 500.425 5.456 40 10 KKCBHL O=C([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)cc(Cl)c4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058847866 554367380 /nfs/dbraw/zinc/36/73/80/554367380.db2.gz GERKHRLJIJXWFS-YZUZCNPQSA-N -2 3 515.418 6.319 40 10 KKCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(Cl)cc2Cl)N3)cc1 ZINC000058849872 554369450 /nfs/dbraw/zinc/36/94/50/554369450.db2.gz HOYZCNMNRDHAAT-GLDPYIMESA-N -2 3 515.418 6.319 40 10 KKCBHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)c(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)c1 ZINC000100930992 554527256 /nfs/dbraw/zinc/52/72/56/554527256.db2.gz APWFSAYAXCCMAD-YBOYZMIGSA-N -2 3 579.875 7.084 40 10 KKCBHL CCOC(=O)[C@@H](C(=O)c1ccccc1)c1cc([N-]S(=O)(=O)c2ccc(C)cc2C)ccc1[N-]S(=O)(=O)c1ccc(C)cc1C ZINC000150446289 571500939 /nfs/dbraw/zinc/50/09/39/571500939.db2.gz SRXMTNHDVLXGNN-WJOKGBTCSA-N -2 3 634.776 6.051 40 10 KKCBHL COC1=CC(=C2C=CC(=NNc3cc(S(=O)(=O)[O-])c4ccccc4c3[O-])C(OC)=C2)C=CC1=NN=C1C(=O)c2ccc(N)cc2C=C1S(=O)(=O)[O-] ZINC000150476951 571511027 /nfs/dbraw/zinc/51/10/27/571511027.db2.gz DAUWYVUKZMSMCP-PKJKGCPLSA-N -3 3 729.749 7.995 40 10 KKCBHL Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000224871850 571625305 /nfs/dbraw/zinc/62/53/05/571625305.db2.gz HEECASSWUBHJHA-DQEYMECFSA-N -2 3 519.026 5.723 40 10 KKCBHL O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000408529156 572167423 /nfs/dbraw/zinc/16/74/23/572167423.db2.gz ILTRYLUEHUCVFS-ZXVVBBHZSA-N -2 3 675.605 6.297 40 10 KKCBHL Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)SC2=S)c(Cl)c1 ZINC000409142582 1070569867 /nfs/dbraw/zinc/56/98/67/1070569867.db2.gz DUABQROCSXAWFY-JAIQZWGSSA-N -2 3 512.996 5.461 40 10 KKCBHL COc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(OC)c2)ccc1[N-][NH+]=C1C=Cc2c(S(=O)(=O)[O-])ccc(N)c2C1=O ZINC000150460426 1071326999 /nfs/dbraw/zinc/32/69/99/1071326999.db2.gz LJYNGPGCTAINSF-HVMBLDELSA-N -2 3 744.764 7.577 40 10 KKCBHL C=C/C=C\C(=C/C)N1C(=O)C(=Cc2c([O-])n(-c3ccc(C)c(C)c3)c(=S)[n-]c2=O)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1 ZINC000409186161 1072764586 /nfs/dbraw/zinc/76/45/86/1072764586.db2.gz XVSNCVFAGVZDIT-WPMSXZSSSA-N -2 3 717.873 5.604 40 10 KKCBHL Nc1ccc(S(=O)(=O)[O-])c2c1C(=O)C(=NNc1ccc(-c3ccc([N-][NH+]=C4C=Cc5c(S(=O)(=O)[O-])ccc(N)c5C4=O)cc3)cc1)C=C2 ZINC000004235244 552451244 /nfs/dbraw/zinc/45/12/44/552451244.db2.gz XSQXXOQRYKEKQE-ATXIYDNESA-N -2 3 684.712 7.560 40 10 KKCBHL COc1cc2c(c([O-])c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN([C@H](CCC(=O)[O-])C(=O)[O-])C2=O ZINC000031161407 553861209 /nfs/dbraw/zinc/86/12/09/553861209.db2.gz XVPVYSHSGBUSAR-JLOYWVHKSA-N -3 3 529.630 5.473 40 10 biogenic,in-vitro KKCBHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000100931053 554527143 /nfs/dbraw/zinc/52/71/43/554527143.db2.gz URXGSABCTBZLLV-HYARGMPZSA-N -2 3 501.395 5.513 40 10 KKCBHL Cc1cc(/N=N/c2ccc(NC(=O)c3ccccc3)c3ccc(S(=O)(=O)[O-])cc23)ccc1/N=N\c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1 ZINC000150485456 571515961 /nfs/dbraw/zinc/51/59/61/571515961.db2.gz AAUIDNOFUYJNFP-IOJRRVTCSA-N -3 3 695.735 8.584 40 10 KKCBHL COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C1=O ZINC000408527303 572159622 /nfs/dbraw/zinc/15/96/22/572159622.db2.gz DHMGDRPXTXPMPG-ZXVVBBHZSA-N -2 3 719.658 6.614 40 10 KKCBHL Cc1c(C)c(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4ccc(Br)cc4)cc3)C2=O)ccc1Br ZINC000408531463 572175955 /nfs/dbraw/zinc/17/59/55/572175955.db2.gz KOLFQQQJZSCZDN-DEDYPNTBSA-N -2 3 648.333 5.208 40 10 KKCBHL Cc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000409338923 1072481810 /nfs/dbraw/zinc/48/18/10/1072481810.db2.gz QTUPCIUNBCEKOT-CIAFOILYSA-N -2 3 526.039 5.300 40 10 KKCBHL CC(C)(C)c1ccc(Oc2c([N-]S(C)(=O)=O)c3c(c([O-])c2N2CCCCC2)C(=O)c2ccccc2C3=O)cc1 ZINC000100236521 554258604 /nfs/dbraw/zinc/25/86/04/554258604.db2.gz WOVMCJJDYVPBKO-UHFFFAOYSA-N -2 3 548.661 5.619 40 10 KKCBHL COc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@H]32)cc1OC ZINC000058849908 554369467 /nfs/dbraw/zinc/36/94/67/554369467.db2.gz CVQCEUSZRPZCEM-LZCXECNNSA-N -2 3 506.580 5.029 40 10 KKCBHL O=C1C=Cc2ccccc2C1=NNC1=CC(S(=O)(=O)[O-])=CC(=NNc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc32)C1=O ZINC000104221746 571377200 /nfs/dbraw/zinc/37/72/00/571377200.db2.gz UNQKGOZAZKPDEY-ZUELCTOOSA-N -3 3 594.583 6.434 40 10 KKCBHL O=C1C=Cc2ccccc2C1=NNC1=CC(S(=O)(=O)[O-])=CC(=NNc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc32)C1=O ZINC000104221756 571377210 /nfs/dbraw/zinc/37/72/10/571377210.db2.gz UNQKGOZAZKPDEY-JOKXDOCYSA-N -3 3 594.583 6.434 40 10 KKCBHL COc1cc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@H]32)cc(OC)c1OC ZINC000104650037 571383200 /nfs/dbraw/zinc/38/32/00/571383200.db2.gz ODLPOINDTJWCIF-LZCXECNNSA-N -2 3 536.606 5.038 40 10 KKCBHL Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N\c1ccc(/N=N\c2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)c2cc(S(=O)(=O)[O-])ccc12 ZINC000150368116 571465162 /nfs/dbraw/zinc/46/51/62/571465162.db2.gz MGEUYNUIICICAX-YKSAKOAQSA-N -3 3 710.750 8.166 40 10 KKCBHL Cc1[n-]n(-c2ccccc2)c(=S)c1C(=Nc1cc(Cl)c(Cl)cc1N=C(c1c(C)[n-]n(-c2ccccc2)c1=S)c1ccccc1)c1ccccc1 ZINC000150373576 571466109 /nfs/dbraw/zinc/46/61/09/571466109.db2.gz BYBWUMZUMODSGK-JXPYRENWSA-N -2 3 729.762 11.087 40 10 KKCBHL Cc1cc(/N=N/c2ccc(NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)c3ccc(S(=O)(=O)[O-])cc23)ccc1/N=N\c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1 ZINC000150482862 571513508 /nfs/dbraw/zinc/51/35/08/571513508.db2.gz GVSVWYKBBAIBAQ-XYUAPRGESA-N -3 3 814.858 9.836 40 10 KKCBHL Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000224871636 571625317 /nfs/dbraw/zinc/62/53/17/571625317.db2.gz TTZKHCRCPYPMBO-LOSJGSFVSA-N -2 3 519.026 5.723 40 10 KKCBHL Cc1cc(C=O)c([O-])c(CN(CCN(Cc2ccco2)Cc2cc(C)cc(C=O)c2[O-])Cc2ccco2)c1 ZINC000019370085 553614193 /nfs/dbraw/zinc/61/41/93/553614193.db2.gz PHEVGSJYQDNGCF-UHFFFAOYSA-N -2 3 516.594 5.230 40 10 KKCBHL COC1=CC(=C2C=CC(=NNc3cc(S(=O)(=O)[O-])c4ccccc4c3[O-])C(OC)=C2)C=CC1=NN=C1C(=O)c2ccc(N)cc2C=C1S(=O)(=O)[O-] ZINC000095544771 553703402 /nfs/dbraw/zinc/70/34/02/553703402.db2.gz DAUWYVUKZMSMCP-NFSGFYSESA-N -3 3 729.749 7.995 40 10 KKCBHL COc1ccc(OC)c([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058849903 554369461 /nfs/dbraw/zinc/36/94/61/554369461.db2.gz XIGYDOAFJFITBQ-UZINWLIJSA-N -2 3 506.580 5.029 40 10 KKCBHL O=C([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4cccc(Br)c4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000104648080 571382522 /nfs/dbraw/zinc/38/25/22/571382522.db2.gz AHYGLJDQIDXKAV-YZUZCNPQSA-N -2 3 525.424 5.775 40 10 KKCBHL Cn1c(=O)c(C(=O)C[C@H](Nc2ccccc2Br)c2c([O-])ccc3ccccc32)c([O-])c2ccccc21 ZINC000104827475 571386647 /nfs/dbraw/zinc/38/66/47/571386647.db2.gz XHPFIHNXOXDWLA-QFIPXVFZSA-N -2 3 543.417 6.292 40 10 KKCBHL Cc1[n-]n(-c2ccccc2)c(=S)c1C(=Nc1ccccc1-c1ccccc1N=C(c1c(C)[n-]n(-c2ccccc2)c1=S)c1ccccc1)c1ccccc1 ZINC000150373572 571466112 /nfs/dbraw/zinc/46/61/12/571466112.db2.gz XELRSFDCAPKMTQ-SHLALKERSA-N -2 3 736.970 11.447 40 10 KKCBHL CCOC(=O)C(C(=O)OCC)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000150455941 571504638 /nfs/dbraw/zinc/50/46/38/571504638.db2.gz ZUZHJFXVRBLZKK-UHFFFAOYSA-N -2 3 665.573 5.958 40 10 KKCBHL O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3cc(Cl)ccc3[O-])C2=O)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000150469648 571508823 /nfs/dbraw/zinc/50/88/23/571508823.db2.gz QWUDSVPIBRNWJK-QURGRASLSA-N -2 3 685.658 5.474 40 10 KKCBHL Cc1cc(/N=N\c2ccc(NC(=O)c3ccccc3)c3ccc(S(=O)(=O)[O-])cc23)ccc1/N=N/c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1 ZINC000150485452 571515930 /nfs/dbraw/zinc/51/59/30/571515930.db2.gz AAUIDNOFUYJNFP-GNOGBKIISA-N -3 3 695.735 8.584 40 10 KKCBHL COc1cc(-n2[n-]c(C)c(C=Nc3ccc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)cc3)c2=O)ccc1Cl ZINC000408527597 572160809 /nfs/dbraw/zinc/16/08/09/572160809.db2.gz DRJBMZCIGBAEAK-HAHDFKILSA-N -2 3 525.030 5.485 40 10 KKCBHL Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)SC2=S)c(Cl)c1 ZINC000409144560 1072534344 /nfs/dbraw/zinc/53/43/44/1072534344.db2.gz KRZWAHJQNGHOIN-JAIQZWGSSA-N -2 3 512.996 5.461 40 10 KKCBHL C=C/C=C\C(=C/C)N1C(=O)C(=Cc2c([O-])n(-c3ccc(C)c(C)c3)c(=S)[n-]c2=O)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1 ZINC000409186160 1072764469 /nfs/dbraw/zinc/76/44/69/1072764469.db2.gz XVSNCVFAGVZDIT-PHJYDPKESA-N -2 3 717.873 5.604 40 10 KKCBHL COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)[O-])cc2)N3)cc1OC ZINC000058849556 554369058 /nfs/dbraw/zinc/36/90/58/554369058.db2.gz ZCUODECYBQRCAS-LZCXECNNSA-N -2 3 506.580 5.029 40 10 KKCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2c(Cl)cccc2Cl)N3)cc1 ZINC000058849877 554369523 /nfs/dbraw/zinc/36/95/23/554369523.db2.gz RERNMLVBYUBOSJ-RHGYRFJNSA-N -2 3 515.418 6.319 40 10 KKCBHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(I)c1[O-] ZINC000103814599 555482391 /nfs/dbraw/zinc/48/23/91/555482391.db2.gz FUOSZTATKCCIRA-ZVBGSRNCSA-N -2 3 598.437 5.140 40 10 KKCBHL O=C1C=Cc2ccccc2C1=NNC1=CC(S(=O)(=O)[O-])=CC(=NNc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc32)C1=O ZINC000104221751 571377244 /nfs/dbraw/zinc/37/72/44/571377244.db2.gz UNQKGOZAZKPDEY-SWGBCSPSSA-N -3 3 594.583 6.434 40 10 KKCBHL O=C([O-])c1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3ccc(-c4ccccc4)cc3)cc2[C@H]2C=CC[C@H]21 ZINC000104646391 571381999 /nfs/dbraw/zinc/38/19/99/571381999.db2.gz MJKWTZZSTNQJGB-FVXXUCQHSA-N -2 3 522.626 6.679 40 10 KKCBHL Cn1c(=O)c(C(=O)C[C@@H](Nc2cc(Cl)ccc2Cl)c2c([O-])ccc3ccccc32)c([O-])c2ccccc21 ZINC000104827719 571386793 /nfs/dbraw/zinc/38/67/93/571386793.db2.gz IHAITQKDZDOHKD-JOCHJYFZSA-N -2 3 533.411 6.836 40 10 KKCBHL O=C(Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1)c1ccc(C(=O)Oc2ccc(C=C3SC(=S)[N-]C3=O)cc2)c([N+](=O)[O-])c1 ZINC000150348482 571461265 /nfs/dbraw/zinc/46/12/65/571461265.db2.gz HLPKVQLLEMSFEW-DWKIUPLPSA-N -2 3 649.709 5.011 40 10 KKCBHL COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(C(=O)[O-])ccc3C)c2C)ccc1[N-]S(C)(=O)=O ZINC000225431091 571798983 /nfs/dbraw/zinc/79/89/83/571798983.db2.gz QUESWOZNSBNRJS-IZLXSDGUSA-N -2 3 605.742 5.053 40 10 KKCBHL Cc1[n-]n(-c2ccc(Br)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408535354 572188353 /nfs/dbraw/zinc/18/83/53/572188353.db2.gz SKKBGGIRTHHFGB-HMAPJEAMSA-N -2 3 604.324 6.039 40 10 KKCBHL Cc1cc([N-]S(=O)(=O)c2ccc(NN=C3C=C(S(=O)(=O)[O-])c4ccccc4C3=O)cc2)ccc1N=Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1 ZINC000263594112 1071323042 /nfs/dbraw/zinc/32/30/42/1071323042.db2.gz CAPUKKXZBLZOGG-UHFFFAOYSA-N -4 3 811.854 7.379 40 10 KKCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(Br)c(Br)c1[O-] ZINC000409088244 1072301578 /nfs/dbraw/zinc/30/15/78/1072301578.db2.gz KNTOYHLPHVTTGO-YRNVUSSQSA-N -2 3 574.678 5.109 40 10 KKCBHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(Sc3nc4ccccc4s3)c([O-])c3ccccc23)cc1C ZINC000008857544 553168256 /nfs/dbraw/zinc/16/82/56/553168256.db2.gz GKMLCKOGBMOHBJ-UHFFFAOYSA-N -2 3 506.674 7.032 40 10 KKCBHL O=C([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058848393 554368134 /nfs/dbraw/zinc/36/81/34/554368134.db2.gz QOVBXXLSTPHLGO-YZUZCNPQSA-N -2 3 514.525 6.031 40 10 KKCBHL COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2C(=O)[O-])N3)cc1OC ZINC000058849596 554369191 /nfs/dbraw/zinc/36/91/91/554369191.db2.gz GUWCXIKYQAZALD-ANSQWYIGSA-N -2 3 506.580 5.029 40 10 KKCBHL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1-c1cc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ccccc2c1[O-] ZINC000100970989 554543662 /nfs/dbraw/zinc/54/36/62/554543662.db2.gz LRAMBRCZXUAXPP-UHFFFAOYSA-N -3 3 544.589 5.738 40 10 KKCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Br)c1[O-] ZINC000103814867 555482329 /nfs/dbraw/zinc/48/23/29/555482329.db2.gz XQYDZERDDSPWRR-LSHDLFTRSA-N -2 3 565.464 5.688 40 10 KKCBHL O=C([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(Oc5ccccc5)cc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000104649314 571382830 /nfs/dbraw/zinc/38/28/30/571382830.db2.gz AVFYWXNCENOJLQ-PVTPYKNESA-N -2 3 538.625 6.804 40 10 KKCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(Br)cc2)N3)cc1 ZINC000104650007 571383186 /nfs/dbraw/zinc/38/31/86/571383186.db2.gz GMGSFEVHAAZYFH-YZUZCNPQSA-N -2 3 525.424 5.775 40 10 KKCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cc([N+](=O)[O-])ccc2Cl)N3)cc1 ZINC000104649995 571383204 /nfs/dbraw/zinc/38/32/04/571383204.db2.gz HHZJYBBQUNCUNA-GLDPYIMESA-N -2 3 525.970 5.574 40 10 KKCBHL Cc1[n-]n(-c2ccccc2)c(=S)c1C(=Nc1ccccc1N=C(c1c(C)[n-]n(-c2ccccc2)c1=S)c1ccccc1)c1ccccc1 ZINC000150341671 571458274 /nfs/dbraw/zinc/45/82/74/571458274.db2.gz TXHLJCXRAUZUEQ-JXPYRENWSA-N -2 3 660.872 9.780 40 10 KKCBHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(Sc2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)c(C)c4)c3=O)cc2)cc1 ZINC000150398275 571477283 /nfs/dbraw/zinc/47/72/83/571477283.db2.gz CXMBIQZYJYQRJO-JTOYJDTJSA-N -2 3 640.813 8.508 40 10 KKCBHL CCOC(=O)[C@H](C(C)=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000150433854 571494711 /nfs/dbraw/zinc/49/47/11/571494711.db2.gz UYHFLFYRGWPHRD-AREMUKBSSA-N -2 3 635.547 5.984 40 10 KKCBHL O=C(Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1)Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc3cc(S(=O)(=O)[O-])ccc3c1)c2O ZINC000150475560 571510687 /nfs/dbraw/zinc/51/06/87/571510687.db2.gz HIVSSNOQZTVJKW-KNWKATPGSA-N -4 3 738.734 6.357 40 10 KKCBHL CCOc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)c(OC)c4)c3=O)cc2)cc1 ZINC000408535534 572188780 /nfs/dbraw/zinc/18/87/80/572188780.db2.gz TVTMYIUFTKYAJN-KQWNVCNZSA-N -2 3 541.029 5.267 40 10 KKCBHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4Br)C3=O)cc2)cc1 ZINC000408536298 572190543 /nfs/dbraw/zinc/19/05/43/572190543.db2.gz VXOCIWMLDZPNMD-ZTKZIYFRSA-N -2 3 719.658 6.695 40 10 KKCBHL O=C1[N-]C(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1 ZINC000408937015 1070279095 /nfs/dbraw/zinc/27/90/95/1070279095.db2.gz LZPOHLOQRCZKJL-YBFXNURJSA-N -2 3 527.758 5.054 40 10 KKCBHL O=C1[N-]C(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1 ZINC000408940982 1070287694 /nfs/dbraw/zinc/28/76/94/1070287694.db2.gz WEHNLDLZCXEACN-WOJGMQOQSA-N -2 3 527.758 5.054 40 10 KKCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc(Cl)c1[O-] ZINC000408938368 1071332195 /nfs/dbraw/zinc/33/21/95/1071332195.db2.gz QFJHIWAMQNBDOO-RGVLZGJSSA-N -2 3 527.360 5.343 40 10 KKCBHL O=C1Nc2ccc(S(=O)(=O)[N-]c3ccc([O-])c(Sc4nc5ccccc5s4)c3)c3cccc1c23 ZINC000008974186 1073203078 /nfs/dbraw/zinc/20/30/78/1073203078.db2.gz FPEJYPJGWHCTBT-UHFFFAOYSA-N -2 3 505.602 5.673 40 10 KKCBHL Cc1cc(C(C)(C)C)cc(S(=O)(=O)[N-]c2cc(Sc3cccc4cccnc43)c([O-])c3ccccc23)c1C ZINC000006142967 552544576 /nfs/dbraw/zinc/54/45/76/552544576.db2.gz HEDFUWDENXKERY-UHFFFAOYSA-N -2 3 542.726 7.960 40 10 KKCBHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccccc2)c(Sc2nc3ccccc3s2)c1)c1ccccc1 ZINC000100498676 554404971 /nfs/dbraw/zinc/40/49/71/554404971.db2.gz UGTPJWQRKWKNPJ-UHFFFAOYSA-N -2 3 553.712 6.049 40 10 KKCBHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc([O-])c(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)c1 ZINC000101141245 554653464 /nfs/dbraw/zinc/65/34/64/554653464.db2.gz JUQOCXYFWBNACJ-ODBZBXGJSA-N -3 3 548.647 6.063 40 10 KKCBHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(O)c(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)c1 ZINC000101141245 554653466 /nfs/dbraw/zinc/65/34/66/554653466.db2.gz JUQOCXYFWBNACJ-ODBZBXGJSA-N -2 3 548.647 6.063 40 10 KKCBHL COc1ccc(Br)cc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)cc2[C@H]2C=CC[C@H]21 ZINC000104650042 571383099 /nfs/dbraw/zinc/38/30/99/571383099.db2.gz DCACGJZDZAWVSU-DFIYOIEZSA-N -2 3 555.450 5.783 40 10 KKCBHL Cc1cc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1/N=N\c1ccc(/N=N/c2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)c2cc(S(=O)(=O)[O-])ccc12 ZINC000150366824 571464863 /nfs/dbraw/zinc/46/48/63/571464863.db2.gz SMOLWFVRMRZEAR-FDXVQENYSA-N -3 3 814.858 9.836 40 10 KKCBHL Cc1cc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1/N=N/c1ccc(/N=N/c2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)c2cc(S(=O)(=O)[O-])ccc12 ZINC000150366827 571464871 /nfs/dbraw/zinc/46/48/71/571464871.db2.gz SMOLWFVRMRZEAR-NFAUJPPVSA-N -3 3 814.858 9.836 40 10 KKCBHL CCOC(=O)[C@@H](C(C)=O)c1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000150455957 571504593 /nfs/dbraw/zinc/50/45/93/571504593.db2.gz KSERSZGUFHQSCR-UMSFTDKQSA-N -2 3 666.777 6.984 40 10 KKCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(Br)c(Cl)c1[O-] ZINC000408854624 1070072642 /nfs/dbraw/zinc/07/26/42/1070072642.db2.gz AHPSPRACQUEDLR-RMKNXTFCSA-N -2 3 550.645 5.345 40 10 KKCBHL Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)SC2=S)c(Cl)c1 ZINC000409141186 1072555047 /nfs/dbraw/zinc/55/50/47/1072555047.db2.gz MKUMFXIBJVNXLL-VXLYETTFSA-N -2 3 533.414 5.806 40 10 KKCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000409248317 1073149318 /nfs/dbraw/zinc/14/93/18/1073149318.db2.gz PNELSWBPNGTHGU-OQLLNIDSSA-N -2 3 568.287 5.271 40 10 KKCBHL O=S(=O)([N-]c1cc(N2CCCCC2)c([N-]S(=O)(=O)c2ccccc2)cc1N1CCCCC1)c1ccccc1 ZINC000005009009 552491884 /nfs/dbraw/zinc/49/18/84/552491884.db2.gz ROXQQPHMWNHEKR-UHFFFAOYSA-N -2 3 554.738 5.269 40 10 KKCBHL Cc1c([N-]S(=O)(=O)c2ccc(Cl)cc2)cc(C(C)C)c([O-])c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000026786836 553821326 /nfs/dbraw/zinc/82/13/26/553821326.db2.gz IGKMAEVKAYNRFL-UHFFFAOYSA-N -2 3 514.452 5.764 40 10 KKCBHL COc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@H]32)c(OC)c1 ZINC000058849896 554369444 /nfs/dbraw/zinc/36/94/44/554369444.db2.gz VHXIXFFQWRUZDQ-UZINWLIJSA-N -2 3 506.580 5.029 40 10 KKCBHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cccc2c(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cccc12 ZINC000101123009 554644087 /nfs/dbraw/zinc/64/40/87/554644087.db2.gz LDLTTXIZNNPMNK-XUIWWLCJSA-N -2 3 595.490 7.584 40 10 KKCBHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)c(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)c1 ZINC000101141968 554653760 /nfs/dbraw/zinc/65/37/60/554653760.db2.gz APWFSAYAXCCMAD-OZEVPFDHSA-N -2 3 579.875 7.084 40 10 KKCBHL Cc1cc(/N=N\c2ccc(NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)c3ccc(S(=O)(=O)[O-])cc23)ccc1/N=N/c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1 ZINC000150482858 571513496 /nfs/dbraw/zinc/51/34/96/571513496.db2.gz GVSVWYKBBAIBAQ-SLUYZXPDSA-N -3 3 814.858 9.836 40 10 KKCBHL Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000224871813 571625290 /nfs/dbraw/zinc/62/52/90/571625290.db2.gz HEECASSWUBHJHA-LOSJGSFVSA-N -2 3 519.026 5.723 40 10 KKCBHL Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000224871734 571625314 /nfs/dbraw/zinc/62/53/14/571625314.db2.gz HEECASSWUBHJHA-JWQCQUIFSA-N -2 3 519.026 5.723 40 10 KKCBHL COc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])ccc(N)c4C3=O)c(OC)c2)ccc1[N-][NH+]=C1C=Cc2c(S(=O)(=O)[O-])ccc(N)c2C1=O ZINC000150460417 1071327046 /nfs/dbraw/zinc/32/70/46/1071327046.db2.gz LJYNGPGCTAINSF-YKSAKOAQSA-N -2 3 744.764 7.577 40 10 KKCBHL O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1 ZINC000408954035 1071393827 /nfs/dbraw/zinc/39/38/27/1071393827.db2.gz QZOUBQRICSPPFU-UFFVCSGVSA-N -2 3 521.411 5.289 40 10 KKCBHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccccc2)c(C(O)(c2ccccc2)c2ccccc2)c1)c1ccccc1 ZINC000004773099 552481531 /nfs/dbraw/zinc/48/15/31/552481531.db2.gz GQGLVKQECAALNS-UHFFFAOYSA-N -2 3 570.692 5.572 40 10 KKCBHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 ZINC000026786834 553821289 /nfs/dbraw/zinc/82/12/89/553821289.db2.gz MIUVGQDXMFXWPI-UHFFFAOYSA-N -2 3 510.033 5.120 40 10 KKCBHL CC(C)(C)c1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058849946 554369491 /nfs/dbraw/zinc/36/94/91/554369491.db2.gz IISRYIPPZXIETG-CLCZQPDDSA-N -2 3 502.636 6.310 40 10 KKCBHL O=C([O-])c1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3cccc(Br)c3)cc2[C@H]2C=CC[C@H]21 ZINC000104648174 571382440 /nfs/dbraw/zinc/38/24/40/571382440.db2.gz KBCGRFVOZFCMCX-GLDPYIMESA-N -2 3 525.424 5.775 40 10 KKCBHL O=C([O-])c1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2[C@H]2C=CC[C@H]21 ZINC000104648364 571382451 /nfs/dbraw/zinc/38/24/51/571382451.db2.gz YUROLYDHRHOCJR-GLDPYIMESA-N -2 3 525.424 5.775 40 10 KKCBHL Cn1c2ccccc2c([O-])c(C(=O)C[C@H](Nc2cccc3cccc(N)c32)c2c([O-])ccc3ccccc32)c1=O ZINC000104827658 571386743 /nfs/dbraw/zinc/38/67/43/571386743.db2.gz PQFLLDDZKCKJCX-VWLOTQADSA-N -2 3 529.596 6.265 40 10 KKCBHL Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1/N=N\c1ccc(-c2ccc(/N=N\c3c(N)ccc4cc(S(=O)(=O)[O-])cc([O-])c43)cc2)cc1 ZINC000150366647 571464753 /nfs/dbraw/zinc/46/47/53/571464753.db2.gz MPTZYMIJXLJHHT-JXPYRENWSA-N -4 3 684.712 7.560 40 10 KKCBHL CCOC(=O)C(C(=O)OCC)c1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000150455963 571504599 /nfs/dbraw/zinc/50/45/99/571504599.db2.gz ZHUIQKUACZXFKJ-UHFFFAOYSA-N -2 3 696.803 6.958 40 10 KKCBHL O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3cc(Cl)ccc3[O-])C2=O)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000150469995 571509094 /nfs/dbraw/zinc/50/90/94/571509094.db2.gz FRLLCOVLLHBDFW-OCEACIFDSA-N -2 3 741.766 7.035 40 10 KKCBHL Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1ccccc1C(=O)[O-] ZINC000224871388 571625222 /nfs/dbraw/zinc/62/52/22/571625222.db2.gz REZBNFAUJGOTSH-JWQCQUIFSA-N -2 3 519.026 5.723 40 10 KKCBHL Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000224871556 571625309 /nfs/dbraw/zinc/62/53/09/571625309.db2.gz TTZKHCRCPYPMBO-JWQCQUIFSA-N -2 3 519.026 5.723 40 10 KKCBHL Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1ccccc1C(=O)[O-] ZINC000224871487 571625324 /nfs/dbraw/zinc/62/53/24/571625324.db2.gz REZBNFAUJGOTSH-DQEYMECFSA-N -2 3 519.026 5.723 40 10 KKCBHL Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000224874440 571625695 /nfs/dbraw/zinc/62/56/95/571625695.db2.gz MANXTCNPOJPSRT-FTJBHMTQSA-N -2 3 533.053 6.032 40 10 KKCBHL COc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1 ZINC000026786849 553821252 /nfs/dbraw/zinc/82/12/52/553821252.db2.gz PMLBBFDXLGWIJG-UHFFFAOYSA-N -2 3 510.033 5.120 40 10 KKCBHL CC(C)Oc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058849935 554369438 /nfs/dbraw/zinc/36/94/38/554369438.db2.gz CRBNNLHTOXGZAD-CLCZQPDDSA-N -2 3 504.608 5.799 40 10 KKCBHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)c3ccccc3)C(=O)c3ccccc3)c([O-])c3ccccc23)cc1 ZINC000100999530 554552065 /nfs/dbraw/zinc/55/20/65/554552065.db2.gz NABUYMHILPEHEW-UHFFFAOYSA-N -2 3 535.621 6.504 40 10 KKCBHL O=S(=O)([N-]c1cc(-c2c(O)ccc3ccccc32)c([O-])c2ccccc12)c1ccc(Br)cc1 ZINC000101082503 554579411 /nfs/dbraw/zinc/57/94/11/554579411.db2.gz FQPAECUBUMVQKD-UHFFFAOYSA-N -2 3 520.404 6.635 40 10 KKCBHL O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C([O-])=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1[O-] ZINC000101510075 554792296 /nfs/dbraw/zinc/79/22/96/554792296.db2.gz VRBLWSNMXXFIDO-XMKAFMIMSA-N -4 3 612.598 6.004 40 10 KKCBHL O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C(O)=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1[O-] ZINC000101510075 554792298 /nfs/dbraw/zinc/79/22/98/554792298.db2.gz VRBLWSNMXXFIDO-XMKAFMIMSA-N -3 3 612.598 6.004 40 10 KKCBHL O=C([O-])c1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2[C@H]2C=CC[C@H]21 ZINC000104648763 571382821 /nfs/dbraw/zinc/38/28/21/571382821.db2.gz JHYNNXZBHXBFLE-SRGWNRLKSA-N -2 3 548.970 6.684 40 10 KKCBHL CCOc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@H]32)cc1OCC ZINC000104650053 571383125 /nfs/dbraw/zinc/38/31/25/571383125.db2.gz DPGRLDKHVBSWJJ-SXDGJLEOSA-N -2 3 534.634 5.810 40 10 KKCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2Br)N3)cc1 ZINC000104650622 571383284 /nfs/dbraw/zinc/38/32/84/571383284.db2.gz RZZDSMPYWIPPMS-GLDPYIMESA-N -2 3 525.424 5.775 40 10 KKCBHL CCOC(=O)[C@H](C(C)=O)c1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000150455951 571504520 /nfs/dbraw/zinc/50/45/20/571504520.db2.gz KSERSZGUFHQSCR-UUWRZZSWSA-N -2 3 666.777 6.984 40 10 KKCBHL COC1=CC(=C2C=CC(=NNc3cc(S(=O)(=O)[O-])c4ccccc4c3[O-])C(OC)=C2)C=CC1=NN=C1C(=O)c2ccc(N)cc2C=C1S(=O)(=O)[O-] ZINC000150476959 571511064 /nfs/dbraw/zinc/51/10/64/571511064.db2.gz DAUWYVUKZMSMCP-WVCCOWEBSA-N -3 3 729.749 7.995 40 10 KKCBHL COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cc(C(=O)[O-])ccc3C)c2C)ccc1[N-]S(C)(=O)=O ZINC000225431126 571798834 /nfs/dbraw/zinc/79/88/34/571798834.db2.gz QUESWOZNSBNRJS-WUFINQPMSA-N -2 3 605.742 5.053 40 10 KKCBHL CCOc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Br)c(C)c4)c3=O)cc2)cc1 ZINC000408526327 572157700 /nfs/dbraw/zinc/15/77/00/572157700.db2.gz AZMRRZYDXDLQLA-JLPGSUDCSA-N -2 3 569.481 5.676 40 10 KKCBHL COc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Br)c(C)c4C)c3=O)cc2)cc1 ZINC000408531696 572177004 /nfs/dbraw/zinc/17/70/04/572177004.db2.gz LFOHGVQGSWIIBA-HAHDFKILSA-N -2 3 569.481 5.594 40 10 KKCBHL CCCc1nc(SC(=Cc2cc(C)n(-c3ccc(C)c(I)c3)c2C)C(=O)[O-])n[n-]1 ZINC000408632179 572288419 /nfs/dbraw/zinc/28/84/19/572288419.db2.gz OKTNSDTYLQOHPX-ZDLGFXPLSA-N -2 3 522.412 5.296 40 10 KKCBHL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(Br)c(Br)c1[O-] ZINC000408855251 1070074156 /nfs/dbraw/zinc/07/41/56/1070074156.db2.gz DURUXMBGZJWYDY-VMPITWQZSA-N -2 3 581.069 5.064 40 10 KKCBHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc(Cl)c1[O-] ZINC000408938346 1071331507 /nfs/dbraw/zinc/33/15/07/1071331507.db2.gz QDKWHAHCFHOKPM-QGMBQPNBSA-N -2 3 547.778 5.606 40 10 KKCBHL CCOc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cc2)cc1 ZINC000014920974 1073203581 /nfs/dbraw/zinc/20/35/81/1073203581.db2.gz GMGHFBZHJDPCPP-JLPGSUDCSA-N -2 3 511.003 5.258 40 10 KKCBHL Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000001421591 551668552 /nfs/dbraw/zinc/66/85/52/551668552.db2.gz YZHFWQYHQJBERD-HMAPJEAMSA-N -2 3 545.846 5.622 40 10 KKCBHL O=C(Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc3c([O-])cc(S(=O)(=O)[O-])cc3c1)c2O)c1ccccc1 ZINC000004804181 552487270 /nfs/dbraw/zinc/48/72/70/552487270.db2.gz PMEOFEZYPUQMMU-QVIHXGFCSA-N -3 3 593.595 5.565 40 10 KKCBHL O=C(Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1)Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc3cc(S(=O)(=O)[O-])ccc3c1)c2O ZINC000095538300 553703075 /nfs/dbraw/zinc/70/30/75/553703075.db2.gz HIVSSNOQZTVJKW-XAHDOWKMSA-N -4 3 738.734 6.357 40 10 KKCBHL O=C([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(-c5ccccc5)cc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000104646298 571381931 /nfs/dbraw/zinc/38/19/31/571381931.db2.gz SLQTWZZOAYNKQE-PVTPYKNESA-N -2 3 522.626 6.679 40 10 KKCBHL Cc1[n-]n(-c2ccccc2)c(=S)c1C(=Nc1cc2ccccc2cc1N=C(c1c(C)[n-]n(-c2ccccc2)c1=S)c1ccccc1)c1ccccc1 ZINC000150341678 571458221 /nfs/dbraw/zinc/45/82/21/571458221.db2.gz FIOYHFYEZBDPIM-FSVNFQGMSA-N -2 3 710.932 10.933 40 10 KKCBHL Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000224874401 571625644 /nfs/dbraw/zinc/62/56/44/571625644.db2.gz MANXTCNPOJPSRT-CLJLJLNGSA-N -2 3 533.053 6.032 40 10 KKCBHL COC1=CC(=C2C=CC(=NNc3cc(S(=O)(=O)[O-])c4ccccc4c3[O-])C(OC)=C2)C=CC1=NN=C1C(=O)c2ccc(N)cc2C=C1S(=O)(=O)[O-] ZINC000261088320 572079794 /nfs/dbraw/zinc/07/97/94/572079794.db2.gz DAUWYVUKZMSMCP-UHFFFAOYSA-N -3 3 729.749 7.995 40 10 KKCBHL Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3Br)C2=O)cc1 ZINC000408526661 572157830 /nfs/dbraw/zinc/15/78/30/572157830.db2.gz BXQCNLUZIUDSIT-ZXVVBBHZSA-N -2 3 689.632 6.605 40 10 KKCBHL COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C1=O ZINC000408529006 572166594 /nfs/dbraw/zinc/16/65/94/572166594.db2.gz GTBCQUDIOPTXLY-ZXVVBBHZSA-N -2 3 719.658 6.614 40 10 KKCBHL Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000408532187 572179226 /nfs/dbraw/zinc/17/92/26/572179226.db2.gz PXDNYHWSNLITBW-JCMHNJIXSA-N -2 3 553.482 5.894 40 10 KKCBHL C[C@@H]1CN(Cc2cc(C(C)(C)c3cc(Cl)c([O-])c(CN4C[C@@H](C)O[C@@H](C)C4)c3)cc(Cl)c2[O-])C[C@H](C)O1 ZINC000004744462 552474984 /nfs/dbraw/zinc/47/49/84/552474984.db2.gz ISNRKMUXFUDLIX-FGYAAKKASA-N -2 3 551.555 5.949 40 10 KKCBHL COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000100535712 554412379 /nfs/dbraw/zinc/41/23/79/554412379.db2.gz YQUQGMFCSGCCEF-JCMHNJIXSA-N -2 3 511.003 5.176 40 10 KKCBHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc([O-])c(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)c1 ZINC000101141250 554653447 /nfs/dbraw/zinc/65/34/47/554653447.db2.gz YUAUMKRZJLEBEO-OZEVPFDHSA-N -3 3 561.429 6.136 40 10 KKCBHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(O)c(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)c1 ZINC000101141250 554653449 /nfs/dbraw/zinc/65/34/49/554653449.db2.gz YUAUMKRZJLEBEO-OZEVPFDHSA-N -2 3 561.429 6.136 40 10 KKCBHL O=C([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(Br)cc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000104648280 571382492 /nfs/dbraw/zinc/38/24/92/571382492.db2.gz DZOAZOZTSDAFAJ-YZUZCNPQSA-N -2 3 525.424 5.775 40 10 KKCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cc4c(cc2Br)OCO4)N3)cc1 ZINC000104650059 571383106 /nfs/dbraw/zinc/38/31/06/571383106.db2.gz PZBDWAWFGCMLFW-ATLLOTDBSA-N -2 3 569.433 5.503 40 10 KKCBHL Cc1cc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1/N=N/c1ccc(/N=N\c2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)c2cc(S(=O)(=O)[O-])ccc12 ZINC000150366822 571464879 /nfs/dbraw/zinc/46/48/79/571464879.db2.gz SMOLWFVRMRZEAR-SGXDOXMUSA-N -3 3 814.858 9.836 40 10 KKCBHL O=C([N-]N1C(=O)/C(=C2\SC(=S)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2=O)SC1=S)c1ccc(Cl)cc1Cl ZINC000150401125 571478195 /nfs/dbraw/zinc/47/81/95/571478195.db2.gz QVXVMMOBAVJQJX-BUHFOSPRSA-N -2 3 638.388 5.222 40 10 KKCBHL CCOC(=O)[C@@H](C(C)=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000150433859 571494699 /nfs/dbraw/zinc/49/46/99/571494699.db2.gz UYHFLFYRGWPHRD-SANMLTNESA-N -2 3 635.547 5.984 40 10 KKCBHL CCOC(=O)[C@H](C(=O)c1ccccc1)c1cc([N-]S(=O)(=O)c2ccc(C)cc2C)ccc1[N-]S(=O)(=O)c1ccc(C)cc1C ZINC000150446284 571500959 /nfs/dbraw/zinc/50/09/59/571500959.db2.gz SRXMTNHDVLXGNN-HKBQPEDESA-N -2 3 634.776 6.051 40 10 KKCBHL Cc1cc(/N=N/c2ccc(NC(=O)c3ccccc3)c3ccc(S(=O)(=O)[O-])cc23)ccc1/N=N/c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1 ZINC000150485459 571515842 /nfs/dbraw/zinc/51/58/42/571515842.db2.gz AAUIDNOFUYJNFP-QZHOZIARSA-N -3 3 695.735 8.584 40 10 KKCBHL Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1ccccc1C(=O)[O-] ZINC000224871461 571625321 /nfs/dbraw/zinc/62/53/21/571625321.db2.gz REZBNFAUJGOTSH-LOSJGSFVSA-N -2 3 519.026 5.723 40 10 KKCBHL COc1cc2c(c([O-])c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O ZINC000031161403 553861238 /nfs/dbraw/zinc/86/12/38/553861238.db2.gz XVPVYSHSGBUSAR-WBQLKESASA-N -3 3 529.630 5.473 40 10 biogenic,in-vitro KKCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(Cl)c(Cl)c2)N3)cc1 ZINC000058849868 554369417 /nfs/dbraw/zinc/36/94/17/554369417.db2.gz IKCMMJYMYWHVMR-XLNZFTOWSA-N -2 3 515.418 6.319 40 10 KKCBHL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Cl)c1[O-] ZINC000059861339 554456325 /nfs/dbraw/zinc/45/63/25/554456325.db2.gz JFDYUJUUQRKJJV-ZVBGSRNCSA-N -2 3 506.986 6.029 40 10 KKCBHL O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C([O-])=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1[O-] ZINC000101510076 554792279 /nfs/dbraw/zinc/79/22/79/554792279.db2.gz VRBLWSNMXXFIDO-ZFFYKNBQSA-N -4 3 612.598 6.004 40 10 KKCBHL O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C(O)=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1[O-] ZINC000101510076 554792281 /nfs/dbraw/zinc/79/22/81/554792281.db2.gz VRBLWSNMXXFIDO-ZFFYKNBQSA-N -3 3 612.598 6.004 40 10 KKCBHL O=C1C=Cc2ccccc2C1=NNC1=CC(S(=O)(=O)[O-])=CC(=NNc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc32)C1=O ZINC000102312540 554910078 /nfs/dbraw/zinc/91/00/78/554910078.db2.gz UNQKGOZAZKPDEY-QAVVBOBSSA-N -3 3 594.583 6.434 40 10 KKCBHL Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N\c1ccc(/N=N/c2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)c2cc(S(=O)(=O)[O-])ccc12 ZINC000150368124 571465208 /nfs/dbraw/zinc/46/52/08/571465208.db2.gz MGEUYNUIICICAX-NVXIXPEWSA-N -3 3 710.750 8.166 40 10 KKCBHL Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000224871596 571625274 /nfs/dbraw/zinc/62/52/74/571625274.db2.gz TTZKHCRCPYPMBO-RPBOFIJWSA-N -2 3 519.026 5.723 40 10 KKCBHL