smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc2-c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21 ZINC000000623959 551503254 /nfs/dbraw/zinc/50/32/54/551503254.db2.gz KSSHKQOWHWZJLV-UHFFFAOYSA-N -2 3 526.542 4.778 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4ccc(OC)cc4)ccc2-3)cc1 ZINC000000626105 551503712 /nfs/dbraw/zinc/50/37/12/551503712.db2.gz WKQDCTFSMUXYGX-UHFFFAOYSA-N -2 3 536.631 4.877 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)c(Cl)c1Cl ZINC000000628038 551504279 /nfs/dbraw/zinc/50/42/79/551504279.db2.gz LYFLXMJFSQRXID-UHFFFAOYSA-N -2 3 501.413 4.912 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1C ZINC000000628320 551504287 /nfs/dbraw/zinc/50/42/87/551504287.db2.gz UMUVTPZFNUBUEV-UHFFFAOYSA-N -2 3 500.520 4.624 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1Br ZINC000000658917 551514620 /nfs/dbraw/zinc/51/46/20/551514620.db2.gz KNWWEQPTBHIDSG-UHFFFAOYSA-N -2 3 531.837 4.713 50 0 KJAAHL O=S(=O)([N-]c1ccc(Cl)c(C(F)(F)F)c1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000000660527 551516034 /nfs/dbraw/zinc/51/60/34/551516034.db2.gz XKNPDZVNGLZCNC-UHFFFAOYSA-N -2 3 548.948 4.732 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)cc1C ZINC000000664506 551516714 /nfs/dbraw/zinc/51/67/14/551516714.db2.gz KEYDIIHHKBLSEE-UHFFFAOYSA-N -2 3 501.413 4.912 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)[N-]c4ccc(OC)cc4)ccc2-3)cc1 ZINC000000725839 551538029 /nfs/dbraw/zinc/53/80/29/551538029.db2.gz UPGFKQARNGEPSU-UHFFFAOYSA-N -2 3 550.614 4.517 50 0 KJAAHL Cc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C)cc4[O-])C5=O)cc3C2=O)c([O-])c1 ZINC000000754628 561675472 /nfs/dbraw/zinc/67/54/72/561675472.db2.gz HSLWBWZUDWWHNZ-UHFFFAOYSA-N -2 3 532.508 4.547 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)cc2)cc1 ZINC000000982714 551592049 /nfs/dbraw/zinc/59/20/49/551592049.db2.gz WTQUIMPKRBMFEP-UHFFFAOYSA-N -2 3 517.412 4.612 50 0 KJAAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C)c(Br)cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001040184 551598869 /nfs/dbraw/zinc/59/88/69/551598869.db2.gz CEJVRPLGOWOBJB-UHFFFAOYSA-N -2 3 509.447 4.976 50 0 KJAAHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000001051630 551600083 /nfs/dbraw/zinc/60/00/83/551600083.db2.gz QTOBYSXEBGYCDS-UHFFFAOYSA-N -2 3 547.964 4.783 50 0 KJAAHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)c1 ZINC000001069326 551602513 /nfs/dbraw/zinc/60/25/13/551602513.db2.gz QOUHXAXPLJVVSZ-UHFFFAOYSA-N -2 3 501.449 4.729 50 0 KJAAHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)c1ccc(Cl)cc1 ZINC000001093318 551607315 /nfs/dbraw/zinc/60/73/15/551607315.db2.gz JEWFDAIHTIAIEI-UHFFFAOYSA-N -2 3 501.811 4.704 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c(Cl)c1Cl ZINC000001127040 551614255 /nfs/dbraw/zinc/61/42/55/551614255.db2.gz WZNDHPDSPDPNPV-UHFFFAOYSA-N -2 3 505.376 4.743 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)c(Cl)c1Cl ZINC000001145119 551618200 /nfs/dbraw/zinc/61/82/00/551618200.db2.gz LKLHTCTUVBHHQO-UHFFFAOYSA-N -2 3 501.413 4.912 50 0 KJAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc([N-]S(=O)(=O)c4ccc(NC(C)=O)cc4)cc3)cc2)cc1 ZINC000002131827 551772829 /nfs/dbraw/zinc/77/28/29/551772829.db2.gz BUMRZQBXTQQPAD-UHFFFAOYSA-N -2 3 594.671 4.997 50 0 KJAAHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000002220432 551795968 /nfs/dbraw/zinc/79/59/68/551795968.db2.gz XUPFICUFELQUSG-UHFFFAOYSA-N -2 3 501.449 4.729 50 0 KJAAHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)c(C)c1 ZINC000002368744 552104821 /nfs/dbraw/zinc/10/48/21/552104821.db2.gz IBXDZNNQMHBCJG-UHFFFAOYSA-N -2 3 501.449 4.729 50 0 KJAAHL Cc1ccccc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3C)c2)c1 ZINC000002468817 552124665 /nfs/dbraw/zinc/12/46/65/552124665.db2.gz KGAMALJFNVSUIS-UHFFFAOYSA-N -2 3 556.687 4.738 50 0 KJAAHL O=C([O-])[C@H](Cc1ccc([O-])c(I)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002560021 552129722 /nfs/dbraw/zinc/12/97/22/552129722.db2.gz ZRJAMVZQFHAZAE-NRFANRHFSA-N -2 3 529.330 4.531 50 0 KJAAHL CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4ccc(NC(C)=O)cc4)ccc2-3)cc1 ZINC000002690046 552158388 /nfs/dbraw/zinc/15/83/88/552158388.db2.gz ABESPIRPDDGAAB-UHFFFAOYSA-N -2 3 590.683 4.776 50 0 KJAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000002820003 552196914 /nfs/dbraw/zinc/19/69/14/552196914.db2.gz GUMKHKHMDFGRDK-UHFFFAOYSA-N -4 3 580.640 4.968 50 0 KJAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Cc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000002820004 1066211744 /nfs/dbraw/zinc/21/17/44/1066211744.db2.gz OUSHWCDFFOETNY-UHFFFAOYSA-N -3 3 594.667 4.892 50 0 KJAAHL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(Sc3ccc(S(=O)(=O)[N-]c4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000002836059 552197386 /nfs/dbraw/zinc/19/73/86/552197386.db2.gz ZNESJDOWFDOBRH-UHFFFAOYSA-N -4 3 584.653 4.836 50 0 KJAAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Sc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000002836060 1066211713 /nfs/dbraw/zinc/21/17/13/1066211713.db2.gz CDLPMSWDQPOISE-UHFFFAOYSA-N -4 3 584.653 4.836 50 0 KJAAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Sc3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000002836060 1066211700 /nfs/dbraw/zinc/21/17/00/1066211700.db2.gz CDLPMSWDQPOISE-UHFFFAOYSA-N -3 3 584.653 4.836 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)c(Cl)c1Cl ZINC000002838299 552198223 /nfs/dbraw/zinc/19/82/23/552198223.db2.gz FWNAJGGMIHEBDM-UHFFFAOYSA-N -2 3 501.413 4.912 50 0 KJAAHL CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000002869333 552206373 /nfs/dbraw/zinc/20/63/73/552206373.db2.gz WADYJEXAFFRPHL-UHFFFAOYSA-N -2 3 513.460 4.773 50 0 KJAAHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2C)c(C)c1 ZINC000002881634 552208856 /nfs/dbraw/zinc/20/88/56/552208856.db2.gz DFPWPJYQFVYHBE-UHFFFAOYSA-N -2 3 556.691 4.922 50 0 KJAAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2CNc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000002883665 552209104 /nfs/dbraw/zinc/20/91/04/552209104.db2.gz IUOPCAQPTQXRQU-UHFFFAOYSA-N -2 3 537.667 4.616 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1Cl ZINC000002884445 552209076 /nfs/dbraw/zinc/20/90/76/552209076.db2.gz WGNUKCXFLIFMPK-UHFFFAOYSA-N -2 3 501.413 4.912 50 0 KJAAHL Cc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)cc3)c3cccc4c3c2NC4=O)cc1 ZINC000002955021 552230406 /nfs/dbraw/zinc/23/04/06/552230406.db2.gz QWHFSWWRFMBEOY-UHFFFAOYSA-N -2 3 507.593 4.624 50 0 KJAAHL CCOc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(OCC)cc3)c3cccc4c3c2NC4=O)cc1 ZINC000002957438 552232991 /nfs/dbraw/zinc/23/29/91/552232991.db2.gz PRCJKQYBPJSPPY-UHFFFAOYSA-N -2 3 567.645 4.805 50 0 KJAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cc3ccc([N-]S(=O)(=O)c4ccc(NC(C)=O)cc4)cc3)cc2)cc1 ZINC000003143759 552296176 /nfs/dbraw/zinc/29/61/76/552296176.db2.gz FWCSYYIHJSBQPG-UHFFFAOYSA-N -2 3 592.699 4.796 50 0 KJAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000003144430 552297005 /nfs/dbraw/zinc/29/70/05/552297005.db2.gz MVESUFUMZSQZGG-UHFFFAOYSA-N -2 3 556.687 4.738 50 0 KJAAHL CCOC(=O)[C@]([O-])(c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F ZINC000003169399 552299025 /nfs/dbraw/zinc/29/90/25/552299025.db2.gz XPXATMMKDBLMQR-RUZDIDTESA-N -2 3 560.554 4.796 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)c3cccc4c3c2SC4=O)cc1 ZINC000003259405 552325295 /nfs/dbraw/zinc/32/52/95/552325295.db2.gz MOBCMSUKDQLMKY-UHFFFAOYSA-N -2 3 556.643 4.705 50 0 KJAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 ZINC000003269958 552331572 /nfs/dbraw/zinc/33/15/72/552331572.db2.gz OXACILKCFCSOKQ-UHFFFAOYSA-N -2 3 501.413 4.994 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000003320605 552355198 /nfs/dbraw/zinc/35/51/98/552355198.db2.gz CIHLTXOPXSLLGS-UHFFFAOYSA-N -2 3 520.938 4.969 50 0 KJAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000003321863 552355781 /nfs/dbraw/zinc/35/57/81/552355781.db2.gz BGGNOBAJHPARRG-UHFFFAOYSA-N -2 3 539.639 4.988 50 0 KJAAHL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)[N-]c4ccc(C)cc4)ccc3C)cc2)c1C ZINC000003340745 552362759 /nfs/dbraw/zinc/36/27/59/552362759.db2.gz AXPNAJOOKUXSOW-UHFFFAOYSA-N -2 3 554.650 4.762 50 0 KJAAHL O=S(=O)([N-]c1cccc(O)c1)c1ccc2oc3ccc(S(=O)(=O)[N-]c4cccc(O)c4)cc3c2c1 ZINC000003640355 552399913 /nfs/dbraw/zinc/39/99/13/552399913.db2.gz YCCPLBUJZHPUIB-UHFFFAOYSA-N -2 3 510.549 4.599 50 0 KJAAHL O=C([O-])Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1 ZINC000004217580 552450419 /nfs/dbraw/zinc/45/04/19/552450419.db2.gz UOWZUVNAGUAEQC-UHFFFAOYSA-N -2 3 621.934 4.625 50 0 world KJAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)c([O-])c3c2)cc1 ZINC000004647423 552470763 /nfs/dbraw/zinc/47/07/63/552470763.db2.gz ZOGFBVWFAKVQPC-SFHVURJKSA-N -2 3 547.633 4.715 50 0 KJAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)c(=O)c3c2)cc1 ZINC000004647423 552470760 /nfs/dbraw/zinc/47/07/60/552470760.db2.gz ZOGFBVWFAKVQPC-SFHVURJKSA-N -2 3 547.633 4.715 50 0 KJAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)c([O-])c3c2)cc1 ZINC000004647439 552470823 /nfs/dbraw/zinc/47/08/23/552470823.db2.gz ZOGFBVWFAKVQPC-GOSISDBHSA-N -2 3 547.633 4.715 50 0 KJAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)c(=O)c3c2)cc1 ZINC000004647439 552470822 /nfs/dbraw/zinc/47/08/22/552470822.db2.gz ZOGFBVWFAKVQPC-GOSISDBHSA-N -2 3 547.633 4.715 50 0 KJAAHL CCOC(=O)[C@@]([O-])(c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F ZINC000004647556 552470815 /nfs/dbraw/zinc/47/08/15/552470815.db2.gz XPXATMMKDBLMQR-VWLOTQADSA-N -2 3 560.554 4.796 50 0 KJAAHL CC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)[N-]c4ccc(C(C)=O)cc4)ccc2-3)cc1 ZINC000005345003 552497613 /nfs/dbraw/zinc/49/76/13/552497613.db2.gz UGENPOHXIQADRF-UHFFFAOYSA-N -2 3 574.636 4.905 50 0 KJAAHL COc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc(Br)c1[O-] ZINC000006010211 552518376 /nfs/dbraw/zinc/51/83/76/552518376.db2.gz YAMKYELYNHITHA-UHFFFAOYSA-N -3 3 537.318 4.968 50 0 KJAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1cccs1)CCC2 ZINC000006146095 552547679 /nfs/dbraw/zinc/54/76/79/552547679.db2.gz RHAIOKLUKOTWOG-UHFFFAOYSA-N -2 3 500.627 4.963 50 0 KJAAHL CCOC(=O)c1sc2nc([C@@H](C)OC(=O)c3ccc([N-]S(=O)(=O)c4cccc(F)c4C)cc3)[n-]c(=O)c2c1C ZINC000006153381 552551814 /nfs/dbraw/zinc/55/18/14/552551814.db2.gz HXMNUXIJLZSJKG-OAHLLOKOSA-N -2 3 573.624 4.636 50 0 KJAAHL CCOC(=O)c1sc2nc([C@H](C)OC(=O)c3ccc([N-]S(=O)(=O)c4cccc(F)c4C)cc3)[n-]c(=O)c2c1C ZINC000006153383 552551774 /nfs/dbraw/zinc/55/17/74/552551774.db2.gz HXMNUXIJLZSJKG-HNNXBMFYSA-N -2 3 573.624 4.636 50 0 KJAAHL Cc1ccc(S(=O)(=O)[N-]c2nn[n-]c2-c2c(Br)cc(Br)cc2Br)cc1 ZINC000006173453 552558951 /nfs/dbraw/zinc/55/89/51/552558951.db2.gz CEJKNJHVYYCYHJ-UHFFFAOYSA-N -2 3 551.058 4.868 50 0 KJAAHL O=C(NCc1ccccc1Cl)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000006181409 552561680 /nfs/dbraw/zinc/56/16/80/552561680.db2.gz YFSHQIJUCBUPRI-UHFFFAOYSA-N -2 3 535.931 4.931 50 0 KJAAHL O=C(NCc1ccccc1Cl)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181409 552561679 /nfs/dbraw/zinc/56/16/79/552561679.db2.gz YFSHQIJUCBUPRI-UHFFFAOYSA-N -2 3 535.931 4.931 50 0 KJAAHL Cc1ccc(CNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2[O-])cc1 ZINC000006181410 552561577 /nfs/dbraw/zinc/56/15/77/552561577.db2.gz WAEATDIRBMTTQW-UHFFFAOYSA-N -2 3 515.513 4.586 50 0 KJAAHL Cc1ccc(CNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2=O)cc1 ZINC000006181410 552561575 /nfs/dbraw/zinc/56/15/75/552561575.db2.gz WAEATDIRBMTTQW-UHFFFAOYSA-N -2 3 515.513 4.586 50 0 KJAAHL C[C@H](NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-])c1ccccc1 ZINC000006181411 552561654 /nfs/dbraw/zinc/56/16/54/552561654.db2.gz VRYXLRRCBYRYFR-HNNXBMFYSA-N -2 3 515.513 4.839 50 0 KJAAHL C[C@H](NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O)c1ccccc1 ZINC000006181411 552561653 /nfs/dbraw/zinc/56/16/53/552561653.db2.gz VRYXLRRCBYRYFR-HNNXBMFYSA-N -2 3 515.513 4.839 50 0 KJAAHL C[C@@H](NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-])c1ccccc1 ZINC000006181412 552561619 /nfs/dbraw/zinc/56/16/19/552561619.db2.gz VRYXLRRCBYRYFR-OAHLLOKOSA-N -2 3 515.513 4.839 50 0 KJAAHL C[C@@H](NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O)c1ccccc1 ZINC000006181412 552561617 /nfs/dbraw/zinc/56/16/17/552561617.db2.gz VRYXLRRCBYRYFR-OAHLLOKOSA-N -2 3 515.513 4.839 50 0 KJAAHL Cc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2[O-])cc1 ZINC000006181418 552561569 /nfs/dbraw/zinc/56/15/69/552561569.db2.gz OAMILZIOVPXMTG-UHFFFAOYSA-N -2 3 529.540 4.629 50 0 KJAAHL Cc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2=O)cc1 ZINC000006181418 552561568 /nfs/dbraw/zinc/56/15/68/552561568.db2.gz OAMILZIOVPXMTG-UHFFFAOYSA-N -2 3 529.540 4.629 50 0 KJAAHL O=C(c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-])N1CCc2ccccc2C1 ZINC000006181420 552562070 /nfs/dbraw/zinc/56/20/70/552562070.db2.gz FICNQQBNPCMEKE-UHFFFAOYSA-N -2 3 527.524 4.546 50 0 KJAAHL O=C(c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O)N1CCc2ccccc2C1 ZINC000006181420 552562067 /nfs/dbraw/zinc/56/20/67/552562067.db2.gz FICNQQBNPCMEKE-UHFFFAOYSA-N -2 3 527.524 4.546 50 0 KJAAHL CN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000006181421 552562326 /nfs/dbraw/zinc/56/23/26/552562326.db2.gz FZTHXHPXUUGSBQ-UHFFFAOYSA-N -2 3 515.513 4.620 50 0 KJAAHL CN(Cc1ccccc1)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181421 552562324 /nfs/dbraw/zinc/56/23/24/552562324.db2.gz FZTHXHPXUUGSBQ-UHFFFAOYSA-N -2 3 515.513 4.620 50 0 KJAAHL Cc1cccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2[O-])c1 ZINC000006181424 552562318 /nfs/dbraw/zinc/56/23/18/552562318.db2.gz BAAXQYMRNAKMOZ-UHFFFAOYSA-N -2 3 529.540 4.629 50 0 KJAAHL Cc1cccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2=O)c1 ZINC000006181424 552562317 /nfs/dbraw/zinc/56/23/17/552562317.db2.gz BAAXQYMRNAKMOZ-UHFFFAOYSA-N -2 3 529.540 4.629 50 0 KJAAHL C[C@H](NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-])c1ccc2c(c1)OCCO2 ZINC000006181426 552562112 /nfs/dbraw/zinc/56/21/12/552562112.db2.gz SNXUQFRMWBMIPE-HNNXBMFYSA-N -2 3 573.549 4.610 50 0 KJAAHL C[C@H](NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O)c1ccc2c(c1)OCCO2 ZINC000006181426 552562109 /nfs/dbraw/zinc/56/21/09/552562109.db2.gz SNXUQFRMWBMIPE-HNNXBMFYSA-N -2 3 573.549 4.610 50 0 KJAAHL C[C@@H](NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-])c1ccc2c(c1)OCCO2 ZINC000006181427 552562311 /nfs/dbraw/zinc/56/23/11/552562311.db2.gz SNXUQFRMWBMIPE-OAHLLOKOSA-N -2 3 573.549 4.610 50 0 KJAAHL C[C@@H](NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O)c1ccc2c(c1)OCCO2 ZINC000006181427 552562310 /nfs/dbraw/zinc/56/23/10/552562310.db2.gz SNXUQFRMWBMIPE-OAHLLOKOSA-N -2 3 573.549 4.610 50 0 KJAAHL CSc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccc(Cl)cc4)c([O-])c3c2)c1 ZINC000006181430 552562364 /nfs/dbraw/zinc/56/23/64/552562364.db2.gz KKYCALPJHJMINP-UHFFFAOYSA-N -2 3 528.055 4.677 50 0 KJAAHL CSc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCc4ccc(Cl)cc4)c(=O)c3c2)c1 ZINC000006181430 552562363 /nfs/dbraw/zinc/56/23/63/552562363.db2.gz KKYCALPJHJMINP-UHFFFAOYSA-N -2 3 528.055 4.677 50 0 KJAAHL Cc1cccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4ccc(C(C)C)cc4)cc3c2[O-])c1 ZINC000006181471 552562200 /nfs/dbraw/zinc/56/22/00/552562200.db2.gz FINGQBRFGSEBGY-UHFFFAOYSA-N -2 3 503.624 4.733 50 0 KJAAHL Cc1cccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4ccc(C(C)C)cc4)cc3c2=O)c1 ZINC000006181471 552562198 /nfs/dbraw/zinc/56/21/98/552562198.db2.gz FINGQBRFGSEBGY-UHFFFAOYSA-N -2 3 503.624 4.733 50 0 KJAAHL Cc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4ccc(C(C)C)cc4)cc3c2[O-])cc1 ZINC000006181474 552562185 /nfs/dbraw/zinc/56/21/85/552562185.db2.gz NCUOTLNDUHCXQY-UHFFFAOYSA-N -2 3 503.624 4.733 50 0 KJAAHL Cc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4ccc(C(C)C)cc4)cc3c2=O)cc1 ZINC000006181474 552562182 /nfs/dbraw/zinc/56/21/82/552562182.db2.gz NCUOTLNDUHCXQY-UHFFFAOYSA-N -2 3 503.624 4.733 50 0 KJAAHL Cc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cccc(Cl)c4C)cc3c2[O-])cc1 ZINC000006181485 552562357 /nfs/dbraw/zinc/56/23/57/552562357.db2.gz GRJSQVXBVYJXCU-UHFFFAOYSA-N -2 3 510.015 4.572 50 0 KJAAHL Cc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cccc(Cl)c4C)cc3c2=O)cc1 ZINC000006181485 552562356 /nfs/dbraw/zinc/56/23/56/552562356.db2.gz GRJSQVXBVYJXCU-UHFFFAOYSA-N -2 3 510.015 4.572 50 0 KJAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccc(Cl)cc4)c([O-])c3c2)cc1 ZINC000006181494 552562343 /nfs/dbraw/zinc/56/23/43/552562343.db2.gz REDGEXIESNJJJY-UHFFFAOYSA-N -2 3 510.015 4.517 50 0 KJAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCc4ccc(Cl)cc4)c(=O)c3c2)cc1 ZINC000006181494 552562342 /nfs/dbraw/zinc/56/23/42/552562342.db2.gz REDGEXIESNJJJY-UHFFFAOYSA-N -2 3 510.015 4.517 50 0 KJAAHL CCCCSCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2c1[O-] ZINC000006181534 552562655 /nfs/dbraw/zinc/56/26/55/552562655.db2.gz IKFOPYBKCUNXGY-UHFFFAOYSA-N -2 3 501.674 4.599 50 0 KJAAHL CCCCSCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2c1=O ZINC000006181534 552562653 /nfs/dbraw/zinc/56/26/53/552562653.db2.gz IKFOPYBKCUNXGY-UHFFFAOYSA-N -2 3 501.674 4.599 50 0 KJAAHL CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000006268714 552575759 /nfs/dbraw/zinc/57/57/59/552575759.db2.gz JWGFACBDPNYLEU-UHFFFAOYSA-N -2 3 547.964 4.783 50 0 KJAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000008384215 552989220 /nfs/dbraw/zinc/98/92/20/552989220.db2.gz DILIPEZWNOGARO-UHFFFAOYSA-N -2 3 503.342 4.876 50 0 KJAAHL CN(C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-])C1CCCCC1 ZINC000008583463 553079510 /nfs/dbraw/zinc/07/95/10/553079510.db2.gz HPCNZTOLAPDYNV-UHFFFAOYSA-N -2 3 507.534 4.752 50 0 KJAAHL CN(C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O)C1CCCCC1 ZINC000008583463 553079505 /nfs/dbraw/zinc/07/95/05/553079505.db2.gz HPCNZTOLAPDYNV-UHFFFAOYSA-N -2 3 507.534 4.752 50 0 KJAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCCSC4CCCCC4)c([O-])c3c2)c1 ZINC000008813192 553150607 /nfs/dbraw/zinc/15/06/07/553150607.db2.gz QGGBONNOLCEFTM-UHFFFAOYSA-N -2 3 529.684 4.523 50 0 KJAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCSC4CCCCC4)c(=O)c3c2)c1 ZINC000008813192 553150604 /nfs/dbraw/zinc/15/06/04/553150604.db2.gz QGGBONNOLCEFTM-UHFFFAOYSA-N -2 3 529.684 4.523 50 0 KJAAHL CCCCSCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(CC)cc3)cc2c1[O-] ZINC000008813442 553150879 /nfs/dbraw/zinc/15/08/79/553150879.db2.gz YRNBMCBVWQZBSX-UHFFFAOYSA-N -2 3 501.674 4.545 50 0 KJAAHL CCCCSCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(CC)cc3)cc2c1=O ZINC000008813442 553150878 /nfs/dbraw/zinc/15/08/78/553150878.db2.gz YRNBMCBVWQZBSX-UHFFFAOYSA-N -2 3 501.674 4.545 50 0 KJAAHL COc1ccc2cc(S(=O)(=O)[N-]c3ccccc3F)ccc2c1S(=O)(=O)[N-]c1ccccc1F ZINC000008834406 553161053 /nfs/dbraw/zinc/16/10/53/553161053.db2.gz ATPHKNVOZCBEOA-UHFFFAOYSA-N -2 3 504.536 4.728 50 0 KJAAHL CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000009291436 553234646 /nfs/dbraw/zinc/23/46/46/553234646.db2.gz MFMQLAJBLUGMMX-NXCFDTQHSA-N -2 3 516.550 4.623 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000011852754 553345669 /nfs/dbraw/zinc/34/56/69/553345669.db2.gz BBHNQZWXTDWNNP-UHFFFAOYSA-N -2 3 524.620 4.972 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)ccc2N2CCCC2)cc1 ZINC000012657365 553410765 /nfs/dbraw/zinc/41/07/65/553410765.db2.gz FHUPCIVEPCPNHM-UHFFFAOYSA-N -2 3 529.684 4.822 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cc1 ZINC000013115417 553448937 /nfs/dbraw/zinc/44/89/37/553448937.db2.gz AXMDPRFIMFLHSV-UHFFFAOYSA-N -2 3 500.520 4.624 50 0 KJAAHL CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000013810814 553492421 /nfs/dbraw/zinc/49/24/21/553492421.db2.gz MFMQLAJBLUGMMX-CYXNTTPDSA-N -2 3 516.550 4.623 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3)c([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000014360048 553513843 /nfs/dbraw/zinc/51/38/43/553513843.db2.gz VCSSGAIWROFGQL-UHFFFAOYSA-N -2 3 522.048 4.550 50 0 KJAAHL COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(C)ccc2C)ccc1N1CCCCC1 ZINC000014360060 553513807 /nfs/dbraw/zinc/51/38/07/553513807.db2.gz OQJAIMGGLZALBA-UHFFFAOYSA-N -2 3 529.684 4.904 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)[N-]c3ccc(SC(F)F)cc3)c2)cc1 ZINC000015911444 553541251 /nfs/dbraw/zinc/54/12/51/553541251.db2.gz XNRGHYJDFLCECK-UHFFFAOYSA-N -2 3 514.597 4.920 50 0 KJAAHL Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)cc2)c1 ZINC000016349764 553560917 /nfs/dbraw/zinc/56/09/17/553560917.db2.gz RJJKGBGAYXTBJK-UHFFFAOYSA-N -2 3 521.620 4.849 50 0 KJAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000016362979 553561372 /nfs/dbraw/zinc/56/13/72/553561372.db2.gz KMKBTBVISVEWDR-UHFFFAOYSA-N -2 3 521.620 4.849 50 0 KJAAHL O=C(Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000017576849 553598251 /nfs/dbraw/zinc/59/82/51/553598251.db2.gz QHJHZMGPAXDRGP-UHFFFAOYSA-N -2 3 564.085 4.663 50 0 KJAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000019799832 553617427 /nfs/dbraw/zinc/61/74/27/553617427.db2.gz GSWXUYIYHPVPJJ-UHFFFAOYSA-N -2 3 503.342 4.876 50 0 KJAAHL C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000020726456 553690241 /nfs/dbraw/zinc/69/02/41/553690241.db2.gz IVHDPUCURXTLBA-VLIAUNLRSA-N -2 3 507.534 4.656 50 0 KJAAHL C[C@@H]1CCCC[C@@H]1NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000020726456 553690237 /nfs/dbraw/zinc/69/02/37/553690237.db2.gz IVHDPUCURXTLBA-VLIAUNLRSA-N -2 3 507.534 4.656 50 0 KJAAHL C[C@H]1CCCC[C@@H]1NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000020726462 553690361 /nfs/dbraw/zinc/69/03/61/553690361.db2.gz IVHDPUCURXTLBA-XOBRGWDASA-N -2 3 507.534 4.656 50 0 KJAAHL C[C@H]1CCCC[C@@H]1NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000020726462 553690358 /nfs/dbraw/zinc/69/03/58/553690358.db2.gz IVHDPUCURXTLBA-XOBRGWDASA-N -2 3 507.534 4.656 50 0 KJAAHL C[C@@H]1CCCC[C@H]1NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000020726466 553690224 /nfs/dbraw/zinc/69/02/24/553690224.db2.gz IVHDPUCURXTLBA-JLTOFOAXSA-N -2 3 507.534 4.656 50 0 KJAAHL C[C@@H]1CCCC[C@H]1NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000020726466 553690221 /nfs/dbraw/zinc/69/02/21/553690221.db2.gz IVHDPUCURXTLBA-JLTOFOAXSA-N -2 3 507.534 4.656 50 0 KJAAHL C[C@H]1CCCC[C@H]1NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000020726471 553690206 /nfs/dbraw/zinc/69/02/06/553690206.db2.gz IVHDPUCURXTLBA-VBKZILBWSA-N -2 3 507.534 4.656 50 0 KJAAHL C[C@H]1CCCC[C@H]1NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000020726471 553690201 /nfs/dbraw/zinc/69/02/01/553690201.db2.gz IVHDPUCURXTLBA-VBKZILBWSA-N -2 3 507.534 4.656 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(C)c(C)c3)ccc2N2CCCCC2)cc1 ZINC000025396162 553808133 /nfs/dbraw/zinc/80/81/33/553808133.db2.gz KXDFWJZORSPJBG-UHFFFAOYSA-N -2 3 529.684 4.904 50 0 KJAAHL CCOC(=O)c1[n-]c(-c2ccc(-c3[n-]c(C(=O)OCC)c(C)c3C(=O)OCC)o2)c(C(=O)OCC)c1C ZINC000025783419 553813828 /nfs/dbraw/zinc/81/38/28/553813828.db2.gz YBWDRFVINUETQI-UHFFFAOYSA-N -2 3 514.531 4.593 50 0 KJAAHL COc1cc([C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)c2c([O-])c3ccccc3oc2=O)cc(I)c1[O-] ZINC000029747829 553848897 /nfs/dbraw/zinc/84/88/97/553848897.db2.gz NVQXZIMNXQIBMS-QHCPKHFHSA-N -2 3 610.404 4.795 50 0 KJAAHL COc1cc([C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)c2c([O-])c3ccccc3oc2=O)cc(I)c1[O-] ZINC000029747830 553848921 /nfs/dbraw/zinc/84/89/21/553848921.db2.gz NVQXZIMNXQIBMS-HSZRJFAPSA-N -2 3 610.404 4.795 50 0 KJAAHL CCN(CCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1[O-])c1ccccc1 ZINC000029749774 553852815 /nfs/dbraw/zinc/85/28/15/553852815.db2.gz MSBOZMFHJVCLJF-UHFFFAOYSA-N -2 3 532.666 4.709 50 0 KJAAHL CCN(CCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1=O)c1ccccc1 ZINC000029749774 553852809 /nfs/dbraw/zinc/85/28/09/553852809.db2.gz MSBOZMFHJVCLJF-UHFFFAOYSA-N -2 3 532.666 4.709 50 0 KJAAHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)c1ccc(Br)cc1 ZINC000032111879 553863610 /nfs/dbraw/zinc/86/36/10/553863610.db2.gz MFNGSSSKTIOVSH-UHFFFAOYSA-N -2 3 501.811 4.704 50 0 KJAAHL O=C(c1ccc2ccccc2c1[O-])N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000032738034 553874523 /nfs/dbraw/zinc/87/45/23/553874523.db2.gz LDAWRAXAXNWJPL-UHFFFAOYSA-N -2 3 502.621 4.530 50 0 KJAAHL CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(C5CCCCC5)cc4)ccc3n2)CC1 ZINC000032985204 553886031 /nfs/dbraw/zinc/88/60/31/553886031.db2.gz SWSOLYVIJDGUCH-UHFFFAOYSA-N -2 3 508.644 4.533 50 0 KJAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(C5CCCCC5)cc4)ccc3n2)CC1 ZINC000032985205 553885881 /nfs/dbraw/zinc/88/58/81/553885881.db2.gz NJOZFVGMYZYDAI-UHFFFAOYSA-N -2 3 522.671 4.923 50 0 KJAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000032985217 553885858 /nfs/dbraw/zinc/88/58/58/553885858.db2.gz RZFWHXWPPZRHIB-UHFFFAOYSA-N -2 3 516.623 4.677 50 0 KJAAHL Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN([C@H](C)CC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000032985264 553886306 /nfs/dbraw/zinc/88/63/06/553886306.db2.gz ZYBGXLBWZNKAHO-LJQANCHMSA-N -2 3 528.650 4.738 50 0 KJAAHL Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN([C@@H](C)CC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000032985265 553886174 /nfs/dbraw/zinc/88/61/74/553886174.db2.gz ZYBGXLBWZNKAHO-IBGZPJMESA-N -2 3 528.650 4.738 50 0 KJAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(Cl)c(Cl)c4)ccc3n2)CC1 ZINC000032985283 553886161 /nfs/dbraw/zinc/88/61/61/553886161.db2.gz MKMVQXADZNIWAL-UHFFFAOYSA-N -2 3 523.442 4.573 50 0 KJAAHL Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc3nc(N4CCN([C@H](C)CC(C)C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985292 553886362 /nfs/dbraw/zinc/88/63/62/553886362.db2.gz NVVUFXBIIZTNFR-OAQYLSRUSA-N -2 3 524.687 4.907 50 0 KJAAHL Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc3nc(N4CCN([C@@H](C)CC(C)C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985293 553886238 /nfs/dbraw/zinc/88/62/38/553886238.db2.gz NVVUFXBIIZTNFR-NRFANRHFSA-N -2 3 524.687 4.907 50 0 KJAAHL COc1cc2c(c(Cl)c1[O-])Oc1c(Cl)c([O-])c(OC)cc1C21OC(=O)c2cc(C(=O)[O-])ccc21 ZINC000034326616 553981223 /nfs/dbraw/zinc/98/12/23/553981223.db2.gz AVDYNPKNLYWWHE-UHFFFAOYSA-N -3 3 505.262 4.688 50 0 KJAAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1[O-] ZINC000038160089 554273688 /nfs/dbraw/zinc/27/36/88/554273688.db2.gz SFKVWKAAWRCTTB-NVNXTCNLSA-N -2 3 506.296 4.519 50 0 KJAAHL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C=O)c(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 ZINC000049538616 554323404 /nfs/dbraw/zinc/32/34/04/554323404.db2.gz BBNQHOMJRFAQBN-SSJZMWBASA-N -2 3 725.788 4.567 50 0 KJAAHL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(C=O)c(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 ZINC000049538616 554323402 /nfs/dbraw/zinc/32/34/02/554323402.db2.gz BBNQHOMJRFAQBN-SSJZMWBASA-N -2 3 725.788 4.567 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1I ZINC000059620668 554414251 /nfs/dbraw/zinc/41/42/51/554414251.db2.gz XCQHJDOYBMBBTI-UHFFFAOYSA-N -2 3 572.446 4.518 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c(OC)c1 ZINC000059620871 554414504 /nfs/dbraw/zinc/41/45/04/554414504.db2.gz CZCJDXJADDKYGV-UHFFFAOYSA-N -2 3 581.672 4.866 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)cc2)cc1 ZINC000059626702 554415183 /nfs/dbraw/zinc/41/51/83/554415183.db2.gz VNYYFVWXZZFLPK-UHFFFAOYSA-N -2 3 537.619 4.549 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)cc1I ZINC000059627318 554415894 /nfs/dbraw/zinc/41/58/94/554415894.db2.gz TWJDIBPNNLGSLR-UHFFFAOYSA-N -2 3 572.446 4.518 50 0 KJAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)cc2)cc1 ZINC000059627361 554415883 /nfs/dbraw/zinc/41/58/83/554415883.db2.gz WRLPEHMGSAEMCC-UHFFFAOYSA-N -2 3 539.610 4.988 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1Br ZINC000059651313 554418246 /nfs/dbraw/zinc/41/82/46/554418246.db2.gz PYFHLDCKLHIUON-UHFFFAOYSA-N -2 3 525.446 4.676 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000059651325 554418283 /nfs/dbraw/zinc/41/82/83/554418283.db2.gz OLPIZELZQCKCQW-UHFFFAOYSA-N -2 3 520.938 4.969 50 0 KJAAHL C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c([O-])c2C(=O)O1)[C@H](c1ccccc1OCC(=O)[O-])CC(=O)O3 ZINC000079193936 553668987 /nfs/dbraw/zinc/66/89/87/553668987.db2.gz WGDQYZNWTBNEKJ-AVZDTCQSSA-N -2 3 522.550 4.778 50 0 KJAAHL C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c([O-])c2C(=O)O1)[C@@H](c1ccccc1OCC(=O)[O-])CC(=O)O3 ZINC000079193945 553669058 /nfs/dbraw/zinc/66/90/58/553669058.db2.gz WGDQYZNWTBNEKJ-QFUYHPTKSA-N -2 3 522.550 4.778 50 0 KJAAHL COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2)ccc1N1CCCCC1 ZINC000096021983 553718701 /nfs/dbraw/zinc/71/87/01/553718701.db2.gz UPFUIKYLJUVETD-UHFFFAOYSA-N -2 3 537.610 4.565 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cccc([N-]S(=O)(=O)c3cc(Br)ccc3Br)c2)cc1 ZINC000096022117 553719596 /nfs/dbraw/zinc/71/95/96/553719596.db2.gz JZFNVNPXMQTUEI-UHFFFAOYSA-N -2 3 576.288 4.822 50 0 KJAAHL COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096113810 553724754 /nfs/dbraw/zinc/72/47/54/553724754.db2.gz TYNYCSOSLCJTDP-LJQANCHMSA-N -2 3 506.507 4.592 50 0 biogenic KJAAHL COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096113811 553724690 /nfs/dbraw/zinc/72/46/90/553724690.db2.gz TYNYCSOSLCJTDP-IBGZPJMESA-N -2 3 506.507 4.592 50 0 biogenic KJAAHL COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114637 553725300 /nfs/dbraw/zinc/72/53/00/553725300.db2.gz PTHYNMZBIILQPW-FQEVSTJZSA-N -2 3 523.541 4.827 50 0 biogenic KJAAHL COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114638 553725412 /nfs/dbraw/zinc/72/54/12/553725412.db2.gz PTHYNMZBIILQPW-HXUWFJFHSA-N -2 3 523.541 4.827 50 0 biogenic KJAAHL O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096114639 553725317 /nfs/dbraw/zinc/72/53/17/553725317.db2.gz UEMDYFFUZCEBSB-QFIPXVFZSA-N -2 3 525.557 4.680 50 0 biogenic KJAAHL O=C(C[C@H](C1=Cc2ccccc2OC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096114640 553725460 /nfs/dbraw/zinc/72/54/60/553725460.db2.gz UEMDYFFUZCEBSB-JOCHJYFZSA-N -2 3 525.557 4.680 50 0 biogenic KJAAHL O=C(C[C@@H](c1ccc2ncccc2c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096114721 553725344 /nfs/dbraw/zinc/72/53/44/553725344.db2.gz XJNQCXAJBGETAF-QFIPXVFZSA-N -2 3 522.557 4.800 50 0 biogenic KJAAHL O=C(C[C@H](c1ccc2ncccc2c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096114722 553725363 /nfs/dbraw/zinc/72/53/63/553725363.db2.gz XJNQCXAJBGETAF-JOCHJYFZSA-N -2 3 522.557 4.800 50 0 biogenic KJAAHL O=C(C[C@@H](c1cccc2cccnc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096115662 553726161 /nfs/dbraw/zinc/72/61/61/553726161.db2.gz JBYQFYZFYDSNHA-QFIPXVFZSA-N -2 3 522.557 4.800 50 0 biogenic KJAAHL O=C(C[C@H](c1cccc2cccnc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096115663 553726065 /nfs/dbraw/zinc/72/60/65/553726065.db2.gz JBYQFYZFYDSNHA-JOCHJYFZSA-N -2 3 522.557 4.800 50 0 biogenic KJAAHL O=C(C[C@@H](c1ccnc2ccccc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096115911 553726628 /nfs/dbraw/zinc/72/66/28/553726628.db2.gz QNFNJDGCJLAEQS-QFIPXVFZSA-N -2 3 522.557 4.800 50 0 biogenic KJAAHL O=C(C[C@H](c1ccnc2ccccc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096115912 553726475 /nfs/dbraw/zinc/72/64/75/553726475.db2.gz QNFNJDGCJLAEQS-JOCHJYFZSA-N -2 3 522.557 4.800 50 0 biogenic KJAAHL COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116055 553726599 /nfs/dbraw/zinc/72/65/99/553726599.db2.gz KUIYBDKAPLJVQY-LJQANCHMSA-N -2 3 506.507 4.592 50 0 biogenic KJAAHL COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116056 553726500 /nfs/dbraw/zinc/72/65/00/553726500.db2.gz KUIYBDKAPLJVQY-IBGZPJMESA-N -2 3 506.507 4.592 50 0 biogenic KJAAHL COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c(=O)cc([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096116125 553726866 /nfs/dbraw/zinc/72/68/66/553726866.db2.gz USOOJYAIUPMIIB-QGZVFWFLSA-N -2 3 514.486 4.681 50 0 biogenic KJAAHL COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(=O)cc([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096116126 553726908 /nfs/dbraw/zinc/72/69/08/553726908.db2.gz USOOJYAIUPMIIB-KRWDZBQOSA-N -2 3 514.486 4.681 50 0 biogenic KJAAHL COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116180 553726749 /nfs/dbraw/zinc/72/67/49/553726749.db2.gz KSWCBOFSTRPINJ-QFIPXVFZSA-N -2 3 523.541 4.827 50 0 biogenic KJAAHL COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116181 553726855 /nfs/dbraw/zinc/72/68/55/553726855.db2.gz KSWCBOFSTRPINJ-JOCHJYFZSA-N -2 3 523.541 4.827 50 0 biogenic KJAAHL COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000097953973 553820458 /nfs/dbraw/zinc/82/04/58/553820458.db2.gz AOSMQUGFTDUVIK-XJUOHMSHSA-N -2 3 543.359 4.760 50 0 KJAAHL CN1CCN(C(=O)C[C@@H](c2cccc3cccnc32)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097971937 553964209 /nfs/dbraw/zinc/96/42/09/553964209.db2.gz WBOCVRCHAPVQAK-QHCPKHFHSA-N -2 3 535.600 4.715 50 0 biogenic KJAAHL CN1CCN(C(=O)C[C@H](c2cccc3cccnc32)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097971938 553964268 /nfs/dbraw/zinc/96/42/68/553964268.db2.gz WBOCVRCHAPVQAK-HSZRJFAPSA-N -2 3 535.600 4.715 50 0 biogenic KJAAHL CN1CCN(C(=O)C[C@@H](c2ccnc3ccccc32)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097971947 553964336 /nfs/dbraw/zinc/96/43/36/553964336.db2.gz WGMDXMMGLCJBMZ-QHCPKHFHSA-N -2 3 535.600 4.715 50 0 biogenic KJAAHL CN1CCN(C(=O)C[C@H](c2ccnc3ccccc32)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097971948 553964325 /nfs/dbraw/zinc/96/43/25/553964325.db2.gz WGMDXMMGLCJBMZ-HSZRJFAPSA-N -2 3 535.600 4.715 50 0 biogenic KJAAHL CN1CCN(C(=O)C[C@@H](c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)C2=Cc3ccccc3OC2)CC1 ZINC000097971955 553964215 /nfs/dbraw/zinc/96/42/15/553964215.db2.gz NWPLIHJNYNWKJR-HSZRJFAPSA-N -2 3 538.600 4.595 50 0 biogenic KJAAHL CN1CCN(C(=O)C[C@H](c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)C2=Cc3ccccc3OC2)CC1 ZINC000097971956 553964251 /nfs/dbraw/zinc/96/42/51/553964251.db2.gz NWPLIHJNYNWKJR-QHCPKHFHSA-N -2 3 538.600 4.595 50 0 biogenic KJAAHL CN1CCN(C(=O)C[C@@H](c2ccc3ncccc3c2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097972000 553965098 /nfs/dbraw/zinc/96/50/98/553965098.db2.gz HUZUYCCBHFNGKF-QHCPKHFHSA-N -2 3 535.600 4.715 50 0 biogenic KJAAHL CN1CCN(C(=O)C[C@H](c2ccc3ncccc3c2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097972001 553965019 /nfs/dbraw/zinc/96/50/19/553965019.db2.gz HUZUYCCBHFNGKF-HSZRJFAPSA-N -2 3 535.600 4.715 50 0 biogenic KJAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)cc1 ZINC000097981279 553992566 /nfs/dbraw/zinc/99/25/66/553992566.db2.gz ZDEFEOOIAQBEBD-UHFFFAOYSA-N -2 3 525.446 4.758 50 0 KJAAHL CCOc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2C)cc1Br ZINC000097981281 553992558 /nfs/dbraw/zinc/99/25/58/553992558.db2.gz UNDVXHCTHZPKOK-UHFFFAOYSA-N -2 3 525.446 4.758 50 0 KJAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cccc(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)cc1 ZINC000097982858 554005232 /nfs/dbraw/zinc/00/52/32/554005232.db2.gz FDKXSVPVBFINPV-UHFFFAOYSA-N -2 3 581.672 4.948 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)c2)cc1 ZINC000097982859 554005157 /nfs/dbraw/zinc/00/51/57/554005157.db2.gz IDJYPXYOTUKANA-UHFFFAOYSA-N -2 3 555.609 4.688 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3C)c2)cc1 ZINC000097982861 554005747 /nfs/dbraw/zinc/00/57/47/554005747.db2.gz ASGTUCRBHNVEBD-UHFFFAOYSA-N -2 3 569.636 4.997 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)c(F)c3)c2)cc1 ZINC000097982862 554005639 /nfs/dbraw/zinc/00/56/39/554005639.db2.gz QSFZWEVQDLAKAF-UHFFFAOYSA-N -2 3 573.599 4.827 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)ccc2C)cc1 ZINC000097982887 554005542 /nfs/dbraw/zinc/00/55/42/554005542.db2.gz SYOXOSUQGSZOMB-UHFFFAOYSA-N -2 3 569.636 4.997 50 0 KJAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2N2CCOCC2)cc1 ZINC000097982898 554006040 /nfs/dbraw/zinc/00/60/40/554006040.db2.gz OBRUSZBBYBMAHF-UHFFFAOYSA-N -2 3 666.778 4.784 50 0 KJAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2C)c1 ZINC000097982899 554006018 /nfs/dbraw/zinc/00/60/18/554006018.db2.gz ZNDMFQQZDBRMAM-UHFFFAOYSA-N -2 3 654.742 4.833 50 0 KJAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)ccc2[O-])cc1 ZINC000097982902 554006024 /nfs/dbraw/zinc/00/60/24/554006024.db2.gz VSNRFHFEHLYQMC-UHFFFAOYSA-N -3 3 597.671 4.653 50 0 KJAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2[O-])cc1 ZINC000097982902 554006023 /nfs/dbraw/zinc/00/60/23/554006023.db2.gz VSNRFHFEHLYQMC-UHFFFAOYSA-N -2 3 597.671 4.653 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)c3ccccc3[N-]S(=O)(=O)c3cc(C)ccc3C)c2)cc1 ZINC000097982904 554006012 /nfs/dbraw/zinc/00/60/12/554006012.db2.gz SYBLLUBSOKFMAY-UHFFFAOYSA-N -3 3 581.672 4.872 50 0 KJAAHL COc1ccc(NS(=O)(=O)c2ccc([O-])c(NC(=O)c3ccccc3[N-]S(=O)(=O)c3cc(C)ccc3C)c2)cc1 ZINC000097982904 554006011 /nfs/dbraw/zinc/00/60/11/554006011.db2.gz SYBLLUBSOKFMAY-UHFFFAOYSA-N -2 3 581.672 4.872 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3C)c2)cc1 ZINC000097982905 554006198 /nfs/dbraw/zinc/00/61/98/554006198.db2.gz YUMBVXQLDGOMRG-UHFFFAOYSA-N -3 3 585.635 4.702 50 0 KJAAHL COc1ccc(NS(=O)(=O)c2ccc([O-])c(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3C)c2)cc1 ZINC000097982905 554006195 /nfs/dbraw/zinc/00/61/95/554006195.db2.gz YUMBVXQLDGOMRG-UHFFFAOYSA-N -2 3 585.635 4.702 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)c(F)c3)c2)cc1 ZINC000097982906 554006167 /nfs/dbraw/zinc/00/61/67/554006167.db2.gz MPMVMNFHDQOLPC-UHFFFAOYSA-N -3 3 589.598 4.533 50 0 KJAAHL COc1ccc(NS(=O)(=O)c2ccc([O-])c(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)c(F)c3)c2)cc1 ZINC000097982906 554006162 /nfs/dbraw/zinc/00/61/62/554006162.db2.gz MPMVMNFHDQOLPC-UHFFFAOYSA-N -2 3 589.598 4.533 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)ccc2N2CCOCC2)cc1 ZINC000097982911 554006122 /nfs/dbraw/zinc/00/61/22/554006122.db2.gz GFKJRTSRUVTLBI-UHFFFAOYSA-N -2 3 640.715 4.525 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3C)ccc2N2CCOCC2)cc1 ZINC000097982912 554006249 /nfs/dbraw/zinc/00/62/49/554006249.db2.gz XRKSZIMPGKNPPT-UHFFFAOYSA-N -2 3 654.742 4.833 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)c2)cc1 ZINC000097982918 554006093 /nfs/dbraw/zinc/00/60/93/554006093.db2.gz SFLLWUCFEYIPAU-UHFFFAOYSA-N -2 3 569.636 4.997 50 0 KJAAHL COc1cc([C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)c2c([O-])c3ccccc3oc2=O)cc(Br)c1[O-] ZINC000097986397 554023739 /nfs/dbraw/zinc/02/37/39/554023739.db2.gz WIMYUVYAFIFDDJ-HSZRJFAPSA-N -2 3 563.404 4.953 50 0 KJAAHL COc1cc([C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)c2c([O-])c3ccccc3oc2=O)cc(Br)c1[O-] ZINC000097986398 554023742 /nfs/dbraw/zinc/02/37/42/554023742.db2.gz WIMYUVYAFIFDDJ-QHCPKHFHSA-N -2 3 563.404 4.953 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)[N-]c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000097998424 554041404 /nfs/dbraw/zinc/04/14/04/554041404.db2.gz HHNZITRKLWKGOQ-UHFFFAOYSA-N -2 3 538.647 4.896 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccc(C)c(S(=O)(=O)[N-]c4ccc(OC)cc4)c3)ccc2C)cc1 ZINC000098002592 554053725 /nfs/dbraw/zinc/05/37/25/554053725.db2.gz WRONUURYKMSWCJ-UHFFFAOYSA-N -2 3 616.739 4.755 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2Cc2cc(OC)c(OC)cc2[N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC ZINC000098007097 554063298 /nfs/dbraw/zinc/06/32/98/554063298.db2.gz UYJHTOQXCSODAM-UHFFFAOYSA-N -2 3 718.803 4.948 50 0 KJAAHL O=C([O-])[C@@H](Cc1ccc([O-])c(I)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000100233765 554257790 /nfs/dbraw/zinc/25/77/90/554257790.db2.gz ZRJAMVZQFHAZAE-OAQYLSRUSA-N -2 3 529.330 4.531 50 0 KJAAHL COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000101081199 554578936 /nfs/dbraw/zinc/57/89/36/554578936.db2.gz AOSMQUGFTDUVIK-XPNTWCBSSA-N -2 3 543.359 4.760 50 0 KJAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCCSC4CCCCC4)c([O-])c3c2)cc1 ZINC000101630569 554811727 /nfs/dbraw/zinc/81/17/27/554811727.db2.gz PUGGZSDPGKBWHW-UHFFFAOYSA-N -2 3 543.711 4.913 50 0 KJAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCSC4CCCCC4)c(=O)c3c2)cc1 ZINC000101630569 554811725 /nfs/dbraw/zinc/81/17/25/554811725.db2.gz PUGGZSDPGKBWHW-UHFFFAOYSA-N -2 3 543.711 4.913 50 0 KJAAHL CC(C)C[C@@H](C)N1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)c(F)c4)ccc3n2)CC1 ZINC000101813849 554840026 /nfs/dbraw/zinc/84/00/26/554840026.db2.gz VWMANVOHXQWAKD-QGZVFWFLSA-N -2 3 532.613 4.569 50 0 KJAAHL CC(C)C[C@H](C)N1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)c(F)c4)ccc3n2)CC1 ZINC000101813854 554839998 /nfs/dbraw/zinc/83/99/98/554839998.db2.gz VWMANVOHXQWAKD-KRWDZBQOSA-N -2 3 532.613 4.569 50 0 KJAAHL CC(C)C[C@@H](C)N1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 ZINC000101813862 554839897 /nfs/dbraw/zinc/83/98/97/554839897.db2.gz IEAISOOVVZZUDR-QGZVFWFLSA-N -2 3 532.613 4.569 50 0 KJAAHL CC(C)C[C@H](C)N1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 ZINC000101813867 554839987 /nfs/dbraw/zinc/83/99/87/554839987.db2.gz IEAISOOVVZZUDR-KRWDZBQOSA-N -2 3 532.613 4.569 50 0 KJAAHL CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000101873369 554845753 /nfs/dbraw/zinc/84/57/53/554845753.db2.gz SSMGMPZPFHVUMQ-UHFFFAOYSA-N -2 3 545.665 4.654 50 0 KJAAHL CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000101979049 554863381 /nfs/dbraw/zinc/86/33/81/554863381.db2.gz ISXAMOYWMVKMGW-UHFFFAOYSA-N -2 3 531.638 4.579 50 0 KJAAHL COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)c3ccc(C)c(S(=O)(=O)[N-]c4ccccc4OC)c3)c2)cc1 ZINC000102231013 554900255 /nfs/dbraw/zinc/90/02/55/554900255.db2.gz MZUFLOLDMMWSEA-UHFFFAOYSA-N -3 3 597.671 4.572 50 0 KJAAHL COc1ccc(NS(=O)(=O)c2ccc([O-])c(NC(=O)c3ccc(C)c(S(=O)(=O)[N-]c4ccccc4OC)c3)c2)cc1 ZINC000102231013 554900253 /nfs/dbraw/zinc/90/02/53/554900253.db2.gz MZUFLOLDMMWSEA-UHFFFAOYSA-N -2 3 597.671 4.572 50 0 KJAAHL O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(N2CCCC2)c([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000102243466 554903228 /nfs/dbraw/zinc/90/32/28/554903228.db2.gz CTENDCOUIKPCBO-UHFFFAOYSA-N -2 3 528.002 4.820 50 0 KJAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000102314085 554910281 /nfs/dbraw/zinc/91/02/81/554910281.db2.gz PYSKYNONPVJKJS-UHFFFAOYSA-N -2 3 530.650 4.986 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5cccc(C)c5C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314101 554910210 /nfs/dbraw/zinc/91/02/10/554910210.db2.gz NYYCRQIPPPBXBI-UHFFFAOYSA-N -2 3 546.649 4.686 50 0 KJAAHL COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5cc(C)ccc5C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314104 554910218 /nfs/dbraw/zinc/91/02/18/554910218.db2.gz HASAXRNPCPNZIC-UHFFFAOYSA-N -2 3 546.649 4.686 50 0 KJAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000102314359 554910519 /nfs/dbraw/zinc/91/05/19/554910519.db2.gz ZFKNBRNDJVCZCJ-UHFFFAOYSA-N -2 3 534.613 4.816 50 0 KJAAHL COc1ccccc1N1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(C)cc4C)ccc3n2)CC1 ZINC000102314365 554910621 /nfs/dbraw/zinc/91/06/21/554910621.db2.gz YZFFMWGENDZBCJ-UHFFFAOYSA-N -2 3 546.649 4.686 50 0 KJAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000102314381 554910544 /nfs/dbraw/zinc/91/05/44/554910544.db2.gz URLKCFVYXFOZTN-UHFFFAOYSA-N -2 3 534.613 4.816 50 0 KJAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000102314767 554911371 /nfs/dbraw/zinc/91/13/71/554911371.db2.gz ZLFGKMLESCCCDD-UHFFFAOYSA-N -2 3 530.650 4.986 50 0 KJAAHL COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102734928 555025006 /nfs/dbraw/zinc/02/50/06/555025006.db2.gz AOSMQUGFTDUVIK-MQSCRBSSSA-N -2 3 543.359 4.760 50 0 KJAAHL CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000102764880 555054248 /nfs/dbraw/zinc/05/42/48/555054248.db2.gz MFMQLAJBLUGMMX-TWJOJJKGSA-N -2 3 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CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)N[C@H](Cc3ccccc3)C(=O)[O-])s2)cc1 ZINC000252445529 572261157 /nfs/dbraw/zinc/26/11/57/572261157.db2.gz WSAJWXRLACABMU-OZNIXHKMSA-N -2 3 584.698 4.609 50 0 KJAAHL CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)N[C@H](Cc3ccccc3)C(=O)[O-])s2)cc1 ZINC000252445530 572261119 /nfs/dbraw/zinc/26/11/19/572261119.db2.gz WSAJWXRLACABMU-PKTNWEFCSA-N -2 3 584.698 4.609 50 0 KJAAHL O=C([O-])CCC(=N[N-]C(=O)c1nc(-c2ccccc2Br)n(-c2ccccc2)n1)c1ccccc1 ZINC000252602430 572267498 /nfs/dbraw/zinc/26/74/98/572267498.db2.gz FHYZOBIFLZPGSZ-UHFFFAOYSA-N -2 3 518.371 4.696 50 0 KJAAHL Cc1ccc(Nc2nc(N=NCc3cc(Br)c([O-])c(Br)c3[O-])nc(N3CCOCC3)n2)c(Br)c1 ZINC000252620682 572269360 /nfs/dbraw/zinc/26/93/60/572269360.db2.gz MJPPSSMPCDHQOQ-UHFFFAOYSA-N -2 3 658.149 4.905 50 0 KJAAHL Cc1ccc(Nc2nc(=NN=Cc3cc(Br)c([O-])c(Br)c3[O-])nc(N3CCOCC3)[nH]2)c(Br)c1 ZINC000252620682 572269359 /nfs/dbraw/zinc/26/93/59/572269359.db2.gz MJPPSSMPCDHQOQ-UHFFFAOYSA-N -2 3 658.149 4.905 50 0 KJAAHL COc1cc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)ccc1OCC(=O)[O-] ZINC000253412649 572288110 /nfs/dbraw/zinc/28/81/10/572288110.db2.gz RQCLPIKMMMSUBI-NRFANRHFSA-N -3 3 573.598 4.878 50 0 KJAAHL COc1cc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)ccc1OCC(=O)[O-] ZINC000253412650 572288113 /nfs/dbraw/zinc/28/81/13/572288113.db2.gz RQCLPIKMMMSUBI-OAQYLSRUSA-N -3 3 573.598 4.878 50 0 KJAAHL Cn1c2ccc([C@H](CC(=O)N3CCCCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)cc2n(C)c1=O ZINC000253414184 572288639 /nfs/dbraw/zinc/28/86/39/572288639.db2.gz WRLKNZSUIFFFTK-NRFANRHFSA-N -2 3 553.615 4.596 50 0 KJAAHL Cn1c2ccc([C@@H](CC(=O)N3CCCCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)cc2n(C)c1=O ZINC000253414185 572288678 /nfs/dbraw/zinc/28/86/78/572288678.db2.gz WRLKNZSUIFFFTK-OAQYLSRUSA-N -2 3 553.615 4.596 50 0 KJAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(NN=Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])c([N+](=O)[O-])c2)c(C)c1 ZINC000254578194 1067149435 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