smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(C(=O)[O-])c(NC(=O)c2ccccc2)cc1NC(=O)c1ccccc1 ZINC000000754759 557076461 /nfs/dbraw/zinc/07/64/61/557076461.db2.gz UUDYZUDTQPLDDP-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 in-vitro HHAARL COc1ccc(Br)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000003246556 557463497 /nfs/dbraw/zinc/46/34/97/557463497.db2.gz MGDQEQXWCWEDQG-UHFFFAOYSA-N -2 0 420.668 3.610 50 0 HHAARL CCOc1cc2[n-]c(=S)n(CC3CCC(C(=O)[O-])CC3)c(=O)c2cc1OCC ZINC000003010411 568838019 /nfs/dbraw/zinc/83/80/19/568838019.db2.gz SSQURAVFFFLTJG-UHFFFAOYSA-N -2 0 406.504 3.747 50 0 HHAARL Cc1n[nH]c(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[O-])n1 ZINC000006129832 569014079 /nfs/dbraw/zinc/01/40/79/569014079.db2.gz PWRXMDIWLVSXSY-LICLKQGHSA-N -2 0 411.439 3.608 50 0 HHAARL CCCN(CCC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(CC)cc1 ZINC000064843758 569107757 /nfs/dbraw/zinc/10/77/57/569107757.db2.gz CHCRXHSWPCUIOD-UHFFFAOYSA-N -2 0 405.520 3.769 50 0 HHAARL Cc1cc(-c2ccc(NC(=O)CCC(=O)[O-])c(C)c2)ccc1NC(=O)CCC(=O)[O-] ZINC000000721766 557071026 /nfs/dbraw/zinc/07/10/26/557071026.db2.gz FMLIJUCXKOYSFK-UHFFFAOYSA-N -2 0 412.442 3.577 50 0 HHAARL O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1cccc(F)c1)c1ccc(F)cc1 ZINC000012813145 558475026 /nfs/dbraw/zinc/47/50/26/558475026.db2.gz ULNGBVAXZAGBSW-UHFFFAOYSA-N -2 0 424.450 3.566 50 0 HHAARL CCN(CC)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)[O-] ZINC000033253647 558921880 /nfs/dbraw/zinc/92/18/80/558921880.db2.gz MSNUBOKGZCTGFI-UHFFFAOYSA-N -2 0 412.895 3.694 50 0 HHAARL CN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000032962079 523354913 /nfs/dbraw/zinc/35/49/13/523354913.db2.gz OCHQIRVJIFLPOI-UHFFFAOYSA-N -2 0 402.497 3.884 50 0 HHAARL O=C([O-])c1cc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc(C(=O)[O-])c1 ZINC000000857569 557103317 /nfs/dbraw/zinc/10/33/17/557103317.db2.gz GPHOMBJJVYMPDC-UHFFFAOYSA-N -3 0 405.362 3.701 50 0 HHAARL Cc1n[nH]c(SC(=Cc2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)[O-])n1 ZINC000009350922 571250578 /nfs/dbraw/zinc/25/05/78/571250578.db2.gz FSTMVTJCUXGKFP-AUWJEWJLSA-N -2 0 405.819 3.943 50 0 HHAARL O=C([O-])c1ccc(/C=C\c2nc3ccccc3c(=O)n2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000096845485 969052566 /nfs/dbraw/zinc/05/25/66/969052566.db2.gz WDWQWWBBZIPCBE-AUWJEWJLSA-N -2 0 412.401 3.953 50 0 HHAARL O=C([O-])c1ccc(C(=O)[O-])c(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 ZINC000000725046 568467106 /nfs/dbraw/zinc/46/71/06/568467106.db2.gz ORMBMIAXHZHUEQ-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 HHAARL O=C([O-])c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000000754368 568471950 /nfs/dbraw/zinc/47/19/50/568471950.db2.gz RXGNLKDXFQJQCN-UHFFFAOYSA-N -2 0 420.450 3.872 50 0 HHAARL CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2C(=O)[O-])cc1 ZINC000033007322 568510182 /nfs/dbraw/zinc/51/01/82/568510182.db2.gz HQXREWQKCQULGX-UHFFFAOYSA-N -2 0 402.516 3.984 50 0 HHAARL Cc1n[nH]c(SC(=Cc2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)[O-])n1 ZINC000009360080 571251401 /nfs/dbraw/zinc/25/14/01/571251401.db2.gz PXLGCFRWPKKBDY-YVLHZVERSA-N -2 0 411.439 3.608 50 0 HHAARL O=c1oc2ccccc2c([O-])c1C(c1cncs1)c1c(=O)oc2ccccc2c1[O-] ZINC000009831804 571287557 /nfs/dbraw/zinc/28/75/57/571287557.db2.gz CPYSSKWEUHMWEG-UHFFFAOYSA-N -2 0 419.414 3.947 50 0 HHAARL Cn1cc(S(=O)(=O)[N-]c2ccc(-c3nc4ccccc4s3)cc2)cc1C(=O)[O-] ZINC000032765618 527289623 /nfs/dbraw/zinc/28/96/23/527289623.db2.gz XNFFQDBMCPQKKK-UHFFFAOYSA-N -2 0 413.480 3.801 50 0 HHAARL O=C([O-])c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000000850612 568712019 /nfs/dbraw/zinc/71/20/19/568712019.db2.gz JXOCRSHFYHADGX-UHFFFAOYSA-N -2 0 403.346 3.676 50 0 HHAARL O=c1c2ccc(F)cc2[n-]c([O-])c1-c1nc(-c2ccccc2Br)no1 ZINC000096398062 568746730 /nfs/dbraw/zinc/74/67/30/568746730.db2.gz ZLKHMEFFJXANCW-UHFFFAOYSA-N -2 0 402.179 3.852 50 0 HHAARL O=c1c2ccc(F)cc2[n-]c([O-])c1-c1nc(-c2cccc(Br)c2)no1 ZINC000096398063 568746835 /nfs/dbraw/zinc/74/68/35/568746835.db2.gz JOYRKNSEZJETIK-UHFFFAOYSA-N -2 0 402.179 3.852 50 0 HHAARL O=S(=O)([N-]c1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000096997117 568766220 /nfs/dbraw/zinc/76/62/20/568766220.db2.gz OIMPHYRQUMETCR-UHFFFAOYSA-N -2 0 424.450 3.566 50 0 HHAARL O=C([O-])c1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C(=O)[O-])c1 ZINC000004542422 569012534 /nfs/dbraw/zinc/01/25/34/569012534.db2.gz NCFBSNJESIUISJ-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 HHAARL CCCCN(CC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(CC)cc1 ZINC000064843965 569107850 /nfs/dbraw/zinc/10/78/50/569107850.db2.gz MZVMQUJSPOHAMC-UHFFFAOYSA-N -2 0 405.520 3.769 50 0 HHAARL Cc1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c1 ZINC000007051245 569213477 /nfs/dbraw/zinc/21/34/77/569213477.db2.gz HVUISARYLARWRL-UHFFFAOYSA-N -2 0 410.451 3.746 50 0 HHAARL Cc1ccc(S(=O)(=O)c2[n-]c(-c3ccccc3)nc2S[C@@H](C)C(=O)[O-])cc1 ZINC000008606693 571092168 /nfs/dbraw/zinc/09/21/68/571092168.db2.gz ZIPCOMALHKMNIL-ZDUSSCGKSA-N -2 0 402.497 3.783 50 0 HHAARL O=C([O-])c1ccc(Oc2ccc(C(=O)c3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1 ZINC000000754400 960456271 /nfs/dbraw/zinc/45/62/71/960456271.db2.gz CVKVBRPYFZIZDG-UHFFFAOYSA-N -3 0 406.346 3.805 50 0 HHAARL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)s2)cnc1N1CCCCCC1 ZINC000035397427 569034894 /nfs/dbraw/zinc/03/48/94/569034894.db2.gz RKJHFVIQNPVWGA-UHFFFAOYSA-N -2 0 415.924 3.676 50 0 HHAARL COc1ccc(C(C)(C)C)cc1[N-]S(=O)(=O)c1cc(/C=C\C(=O)[O-])ccc1OC ZINC000096753075 969051218 /nfs/dbraw/zinc/05/12/18/969051218.db2.gz XFNHKWZGVWZLRP-XFFZJAGNSA-N -2 0 419.499 3.900 50 0 HHAARL O=C([O-])c1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1 ZINC000000754639 557076267 /nfs/dbraw/zinc/07/62/67/557076267.db2.gz OZTGEJJJJHPYJZ-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 HHAARL O=C([O-])c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)[O-])cc3)cc2)cc1 ZINC000003150492 557451577 /nfs/dbraw/zinc/45/15/77/557451577.db2.gz UZSSRHAULVYOBH-UHFFFAOYSA-N -2 0 406.346 3.521 50 0 HHAARL Cc1cc([O-])c(C(c2ccc(Br)cc2)c2c([O-])cc(C)oc2=O)c(=O)o1 ZINC000004178292 568949058 /nfs/dbraw/zinc/94/90/58/568949058.db2.gz DULHDJHQUBLSBH-UHFFFAOYSA-N -2 0 419.227 3.564 50 0 HHAARL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCC2)cc1C ZINC000064843799 569107692 /nfs/dbraw/zinc/10/76/92/569107692.db2.gz BQMOIGYDXMIYTR-UHFFFAOYSA-N -2 0 417.531 3.886 50 0 HHAARL CCOc1ccc(C(=O)[O-])cc1C=C1C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000096448572 568695797 /nfs/dbraw/zinc/69/57/97/568695797.db2.gz NALIJBAHUAKSMN-BOPFTXTBSA-N -2 0 408.410 3.907 50 0 HHAARL CCCCN(C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(C)c(C)cc1C ZINC000035479665 569038645 /nfs/dbraw/zinc/03/86/45/569038645.db2.gz WQKGBQYBJXLMJM-UHFFFAOYSA-N -2 0 405.520 3.742 50 0 HHAARL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCCC2)cc1C ZINC000064844018 569107841 /nfs/dbraw/zinc/10/78/41/569107841.db2.gz HIMOOEKRWOCNDV-UHFFFAOYSA-N -2 0 417.531 3.968 50 0 HHAARL Cc1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000036395095 569168593 /nfs/dbraw/zinc/16/85/93/569168593.db2.gz RFRNJUWWUHKIEC-UHFFFAOYSA-N -2 0 410.451 3.746 50 0 HHAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(/C=C\c2ccccn2)c1 ZINC000096742813 969050351 /nfs/dbraw/zinc/05/03/51/969050351.db2.gz YIVQVOQEOLEJIP-NTMALXAHSA-N -2 0 410.451 3.760 50 0 HHAARL COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1 ZINC000013345482 560804775 /nfs/dbraw/zinc/80/47/75/560804775.db2.gz UNUWOBOHSIRRLW-UHFFFAOYSA-N -2 0 420.668 3.610 50 0 HHAARL O=S(=O)([N-]c1cc(Cl)cc(Br)c1O)c1cccc(Cl)c1[O-] ZINC000549719284 568278212 /nfs/dbraw/zinc/27/82/12/568278212.db2.gz YIOGFPAUHZNPBH-UHFFFAOYSA-N -2 0 413.076 3.968 50 0 HHAARL CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(C)cc1C(=O)[O-] ZINC000058433796 568699701 /nfs/dbraw/zinc/69/97/01/568699701.db2.gz LNMQUSNJVPZSGY-UHFFFAOYSA-N -2 0 414.277 3.655 50 0 HHAARL CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1C ZINC000003373581 568891067 /nfs/dbraw/zinc/89/10/67/568891067.db2.gz MEUKQGAVLUMHPZ-UHFFFAOYSA-N -2 0 414.277 3.655 50 0 HHAARL Cc1ccc(S(=O)(=O)[N-]C(=O)N(c2n[n-]c(=S)s2)c2ccccc2)cc1 ZINC000004110144 568910001 /nfs/dbraw/zinc/91/00/01/568910001.db2.gz YEAGYPGDUOSPCT-UHFFFAOYSA-N -2 0 406.514 3.746 50 0 HHAARL CC(C)CN(CC(C)C)c1ncc([N-]S(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000035397516 569034975 /nfs/dbraw/zinc/03/49/75/569034975.db2.gz MUWAWODJOGKKJH-UHFFFAOYSA-N -2 0 411.549 3.761 50 0 HHAARL CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OCC(=O)[O-])cc2)C1 ZINC000006349171 960889640 /nfs/dbraw/zinc/88/96/40/960889640.db2.gz MUTSHSJCPLRPNX-LFIBNONCSA-N -2 0 418.449 3.773 50 0 HHAARL COc1ccc(/C=C\C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc(C3CC3)nc2c1 ZINC000222078379 970100875 /nfs/dbraw/zinc/10/08/75/970100875.db2.gz TYXNDGSWPSLCEY-OQFOIZHKSA-N -2 0 414.439 3.612 50 0 HHAARL C[C@@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1)c1ccccc1 ZINC000013349805 558530354 /nfs/dbraw/zinc/53/03/54/558530354.db2.gz RONPNTGWKQDGJI-OAHLLOKOSA-N -2 0 424.478 3.677 50 0 HHAARL Cc1sc2nc3c([S-])cc(C(=O)c4cc(F)ccc4[O-])cn3c(=O)c2c1C ZINC000005938245 568831184 /nfs/dbraw/zinc/83/11/84/568831184.db2.gz QVLWQBSCVCPRHH-UHFFFAOYSA-N -2 0 400.456 3.890 50 0 HHAARL CN(C)c1c(Cl)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC000063877615 569033206 /nfs/dbraw/zinc/03/32/06/569033206.db2.gz GSZBHNJOKBWDBQ-UHFFFAOYSA-N -2 0 407.250 3.698 50 0 HHAARL Cc1ccc(S(=O)(=O)c2[n-]c(-c3ccccc3)nc2S[C@H](C)C(=O)[O-])cc1 ZINC000008606694 571092351 /nfs/dbraw/zinc/09/23/51/571092351.db2.gz ZIPCOMALHKMNIL-CYBMUJFWSA-N -2 0 402.497 3.783 50 0 HHAARL CCOc1cc2c(cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1)O[C@@H](C)C2 ZINC000022244864 558471876 /nfs/dbraw/zinc/47/18/76/558471876.db2.gz LJVHHMYCKGJDEN-JTQLQIEISA-N -2 0 411.863 3.561 50 0 HHAARL CCOc1cc2c(cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1)O[C@H](C)C2 ZINC000022244862 558471921 /nfs/dbraw/zinc/47/19/21/558471921.db2.gz LJVHHMYCKGJDEN-SNVBAGLBSA-N -2 0 411.863 3.561 50 0 HHAARL COc1cc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)c(C(=O)[O-])cc1OC ZINC000060561842 558913836 /nfs/dbraw/zinc/91/38/36/558913836.db2.gz DUHFIXUOMDAEFN-UHFFFAOYSA-N -2 0 412.272 3.571 50 0 HHAARL COc1cc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c(OC)cc1Cl ZINC000013349783 560804907 /nfs/dbraw/zinc/80/49/07/560804907.db2.gz NUXMPPCMXKKNTR-UHFFFAOYSA-N -2 0 406.243 3.510 50 0 HHAARL C#CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000002989095 568834514 /nfs/dbraw/zinc/83/45/14/568834514.db2.gz HCLXWQCYMNTYSM-WJDWOHSUSA-N -2 0 424.796 3.557 50 0 HHAARL O=C([O-])c1cccc([N-][NH+]=Cc2ccc(C=NNc3cccc(C(=O)[O-])c3)cc2)c1 ZINC000254400595 970571746 /nfs/dbraw/zinc/57/17/46/970571746.db2.gz RNFCHCIXDJIZSO-UHFFFAOYSA-N -2 0 402.410 3.975 50 0 HHAARL O=C([O-])c1ccc(Oc2ccc(NC(=O)COc3ccccc3)cc2)cc1C(=O)[O-] ZINC000004954459 557617040 /nfs/dbraw/zinc/61/70/40/557617040.db2.gz IZBVCBWBKOJQFM-UHFFFAOYSA-N -2 0 407.378 3.893 50 0 HHAARL O=C([O-])c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)[O-])cc3)c2)cc1 ZINC000000754749 568471912 /nfs/dbraw/zinc/47/19/12/568471912.db2.gz OJOJQNVPASBTBQ-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 biogenic HHAARL COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(Cl)c(C(=O)[O-])c1 ZINC000057996795 568498578 /nfs/dbraw/zinc/49/85/78/568498578.db2.gz STFVCOUSDZOIHA-UHFFFAOYSA-N -2 0 420.668 3.610 50 0 HHAARL O=C([O-])c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000000758691 569060186 /nfs/dbraw/zinc/06/01/86/569060186.db2.gz RBWLNPUCKIHUDH-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 biogenic HHAARL Cc1cc(C)cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCCC2)c1 ZINC000064844040 569107824 /nfs/dbraw/zinc/10/78/24/569107824.db2.gz JFXZEBPDDXOHDV-UHFFFAOYSA-N -2 0 417.531 3.968 50 0 HHAARL CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1C ZINC000014097280 569258644 /nfs/dbraw/zinc/25/86/44/569258644.db2.gz SUQFSYPFFCTMRV-UHFFFAOYSA-N -2 0 414.277 3.655 50 0 HHAARL C[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(F)ccc2F)C1 ZINC000032971145 524246589 /nfs/dbraw/zinc/24/65/89/524246589.db2.gz VECCGJRIEOELDL-GFCCVEGCSA-N -2 0 410.442 3.700 50 0 HHAARL CSc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)c1 ZINC000032585606 526137937 /nfs/dbraw/zinc/13/79/37/526137937.db2.gz GIBGWNDFICRIPN-UHFFFAOYSA-N -2 0 408.320 3.732 50 0 HHAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c(Br)s1 ZINC000032586182 526355548 /nfs/dbraw/zinc/35/55/48/526355548.db2.gz SUMVZFNAECZXFH-UHFFFAOYSA-N -2 0 414.661 3.802 50 0 HHAARL O=C([O-])c1ccc(C(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1C(=O)[O-] ZINC000003146358 557451251 /nfs/dbraw/zinc/45/12/51/557451251.db2.gz QUNJPWQIAQHVOR-AWNIVKPZSA-N -2 0 415.401 3.966 50 0 HHAARL O=c1oc2ccccc2c([O-])c1C(c1ccncc1)c1c([O-])c2ccccc2oc1=O ZINC000004701008 557583824 /nfs/dbraw/zinc/58/38/24/557583824.db2.gz AJQRDMVKOFZTNT-UHFFFAOYSA-N -2 0 413.385 3.886 50 0 biogenic HHAARL Cc1ccc([N-]S(=O)(=O)c2cccs2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000011851880 558289635 /nfs/dbraw/zinc/28/96/35/558289635.db2.gz IIZRPKIRSOGLAT-UHFFFAOYSA-N -2 0 414.555 3.720 50 0 HHAARL CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000013278937 558528613 /nfs/dbraw/zinc/52/86/13/558528613.db2.gz HFRVDOSXOUFALE-UHFFFAOYSA-N -2 0 408.320 3.732 50 0 HHAARL COc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1CC(=O)[O-] ZINC000095459930 568620039 /nfs/dbraw/zinc/62/00/39/568620039.db2.gz FCMTYGAWYCPEOD-UHFFFAOYSA-N -2 0 413.451 3.915 50 0 HHAARL CCCN(CCC)c1ncc([N-]S(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-] ZINC000035397391 569034844 /nfs/dbraw/zinc/03/48/44/569034844.db2.gz FWEDNGFKOCVDPA-UHFFFAOYSA-N -2 0 411.911 3.860 50 0 HHAARL Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCC2)c1 ZINC000064843780 569107676 /nfs/dbraw/zinc/10/76/76/569107676.db2.gz BRDVRSHLBHWKIO-UHFFFAOYSA-N -2 0 403.504 3.578 50 0 HHAARL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCCC2)c(C)c1 ZINC000064844015 569107865 /nfs/dbraw/zinc/10/78/65/569107865.db2.gz HLEBQZFEOJYVIJ-UHFFFAOYSA-N -2 0 417.531 3.968 50 0 HHAARL Cc1c(C(=O)[O-])sc2nc3c(Cl)cc(C(=O)c4ccccc4[O-])cn3c(=O)c12 ZINC000008941575 571168527 /nfs/dbraw/zinc/16/85/27/571168527.db2.gz YDJNEUDQCFWGIO-UHFFFAOYSA-N -2 0 414.826 3.506 50 0 HHAARL COc1ccc(C(C)(C)C)cc1[N-]S(=O)(=O)c1cc(/C=C/C(=O)[O-])ccc1OC ZINC000012557017 962291550 /nfs/dbraw/zinc/29/15/50/962291550.db2.gz XFNHKWZGVWZLRP-YRNVUSSQSA-N -2 0 419.499 3.900 50 0 HHAARL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1Br ZINC000032586609 524758480 /nfs/dbraw/zinc/75/84/80/524758480.db2.gz KSNFJYHKEJNLMO-UHFFFAOYSA-N -2 0 410.698 3.971 50 0 HHAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cc(F)ccc2F)ccc1N1CCCCCC1 ZINC000032962108 526352735 /nfs/dbraw/zinc/35/27/35/526352735.db2.gz HDUUZGOKJQPQQV-UHFFFAOYSA-N -2 0 410.442 3.844 50 0 HHAARL O=C([O-])c1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000000858202 557103314 /nfs/dbraw/zinc/10/33/14/557103314.db2.gz RDLGOYXBOAXCEV-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 HHAARL O=c1oc2ccccc2c([O-])c1C(c1ccccn1)c1c([O-])c2ccccc2oc1=O ZINC000013132969 558520594 /nfs/dbraw/zinc/52/05/94/558520594.db2.gz ALIUDFBNLXBOKF-UHFFFAOYSA-N -2 0 413.385 3.886 50 0 HHAARL O=C([O-])COc1ccc2c(=O)c(Oc3ccc(C(=O)[O-])cc3)c(C(F)(F)F)oc2c1 ZINC000000947947 568754690 /nfs/dbraw/zinc/75/46/90/568754690.db2.gz WBYRKSOPGXONJF-UHFFFAOYSA-N -2 0 424.283 3.766 50 0 HHAARL CCCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397258 569034791 /nfs/dbraw/zinc/03/47/91/569034791.db2.gz BATCWWQQLQPQKK-UHFFFAOYSA-N -2 0 403.913 3.532 50 0 HHAARL CC(C)CN(CC(C)C)c1ncc([N-]S(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-] ZINC000035397522 569034950 /nfs/dbraw/zinc/03/49/50/569034950.db2.gz AUKHTEOJPMWLBO-UHFFFAOYSA-N -2 0 423.510 3.838 50 0 HHAARL Cc1cc(C)cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCC2)c1 ZINC000064843805 569107745 /nfs/dbraw/zinc/10/77/45/569107745.db2.gz MLSORGFXOGJTHD-UHFFFAOYSA-N -2 0 403.504 3.578 50 0 HHAARL Cc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000007051124 569213481 /nfs/dbraw/zinc/21/34/81/569213481.db2.gz MVWXUEOGVPSJEM-UHFFFAOYSA-N -2 0 410.451 3.746 50 0 HHAARL COc1ccccc1[N-]S(=O)(=O)c1ccc2oc([N-]c3cc(C)on3)nc2c1 ZINC000009338438 571249525 /nfs/dbraw/zinc/24/95/25/571249525.db2.gz PKYBAPWRZCOIEC-UHFFFAOYSA-N -2 0 400.416 3.677 50 0 HHAARL O=C([O-])c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(=O)[O-])c3)cc2)c1 ZINC000000754748 557076548 /nfs/dbraw/zinc/07/65/48/557076548.db2.gz IVVHCUMBWWVAOK-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 HHAARL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(-c3cnco3)cc2)c(Br)c1 ZINC000097465114 557808458 /nfs/dbraw/zinc/80/84/58/557808458.db2.gz FQWGXQIOUHTWJX-UHFFFAOYSA-N -2 0 423.244 3.603 50 0 HHAARL Cc1cc(S(=O)(=O)[N-]c2ccccc2S(=O)(=O)[N-]c2ccccc2)c(C)s1 ZINC000024756047 558610402 /nfs/dbraw/zinc/61/04/02/558610402.db2.gz LEEHEGVJHCSHEO-UHFFFAOYSA-N -2 0 422.553 3.967 50 0 HHAARL CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(C)CC2)cc1 ZINC000064843707 569107702 /nfs/dbraw/zinc/10/77/02/569107702.db2.gz PZEYUIXCHPEKKW-UHFFFAOYSA-N -2 0 417.531 3.940 50 0 HHAARL CCCCN(CC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)cc1C ZINC000064843950 569107711 /nfs/dbraw/zinc/10/77/11/569107711.db2.gz MOQWWUBQYAOEQG-UHFFFAOYSA-N -2 0 405.520 3.824 50 0 HHAARL O=C([O-])c1cc2c(cc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)OCCCO2 ZINC000010657346 558885597 /nfs/dbraw/zinc/88/55/97/558885597.db2.gz GKDRCHUVVPJISD-UHFFFAOYSA-N -2 0 418.254 3.654 50 0 HHAARL CSc1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)cc1 ZINC000013033078 560791574 /nfs/dbraw/zinc/79/15/74/560791574.db2.gz VKKXQEBSRFOVTC-UHFFFAOYSA-N -2 0 402.291 3.670 50 0 HHAARL CC(C)(Oc1ccc2c(c1)CC/C(=C\c1cccc(OCCC(=O)[O-])c1)C2=O)C(=O)[O-] ZINC000089621068 969037686 /nfs/dbraw/zinc/03/76/86/969037686.db2.gz QZQSLOFMUOILPM-SFQUDFHCSA-N -2 0 424.449 3.995 50 0 HHAARL O=C([O-])c1cc(F)ccc1[N-]S(=O)(=O)c1ccc(Br)cc1Cl ZINC000032596899 526348026 /nfs/dbraw/zinc/34/80/26/526348026.db2.gz JLSHSYBKHHPIKZ-UHFFFAOYSA-N -2 0 408.632 3.741 50 0 HHAARL O=C([O-])c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)[O-])cc3)cc2)cc1 ZINC000000758695 557077383 /nfs/dbraw/zinc/07/73/83/557077383.db2.gz YMHCRCLTDUMGCW-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 HHAARL O=C([O-])c1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C(=O)[O-] ZINC000004178076 557525147 /nfs/dbraw/zinc/52/51/47/557525147.db2.gz DKCKVYZVRRUUQF-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 HHAARL Cc1cccc([N-]S(=O)(=O)c2cccs2)c1[N-]S(=O)(=O)c1cccs1 ZINC000011851886 558289617 /nfs/dbraw/zinc/28/96/17/558289617.db2.gz UECPUFGKLLFABG-UHFFFAOYSA-N -2 0 414.555 3.720 50 0 HHAARL COc1cc(C(=O)[O-])cc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)c1OC ZINC000072306290 558765566 /nfs/dbraw/zinc/76/55/66/558765566.db2.gz TZGCQNRZUPIYHL-UHFFFAOYSA-N -2 0 406.243 3.510 50 0 HHAARL O=S(=O)([N-]c1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000001646491 557278553 /nfs/dbraw/zinc/27/85/53/557278553.db2.gz WETQLXXWXKXJQU-UHFFFAOYSA-N -2 0 422.915 3.942 50 0 HHAARL Cc1oc(C)c(C(=O)Nc2cccc(C(=O)[O-])c2)c1C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000003889357 557502925 /nfs/dbraw/zinc/50/29/25/557502925.db2.gz YTOWGYFIAJFZTR-UHFFFAOYSA-N -2 0 422.393 3.797 50 0 HHAARL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccccc1C(=O)[O-] ZINC000017293269 560706115 /nfs/dbraw/zinc/70/61/15/560706115.db2.gz FIOBGKKSNWAJDF-GDNBJRDFSA-N -2 0 400.232 3.866 50 0 HHAARL COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000024227576 568510649 /nfs/dbraw/zinc/51/06/49/568510649.db2.gz WXKVBIAYNLJLIK-UHFFFAOYSA-N -2 0 420.668 3.610 50 0 HHAARL CCCCN(CC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OCC)cc1 ZINC000064843968 569107838 /nfs/dbraw/zinc/10/78/38/569107838.db2.gz SUGJORRSFUXGLL-UHFFFAOYSA-N -2 0 421.519 3.606 50 0 HHAARL CC1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000032971109 521042024 /nfs/dbraw/zinc/04/20/24/521042024.db2.gz RDRGXCYPQWMUFF-UHFFFAOYSA-N -2 0 410.442 3.700 50 0 HHAARL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)cc1Cl ZINC000032585614 525296135 /nfs/dbraw/zinc/29/61/35/525296135.db2.gz CUBWTXFVJZJMCK-UHFFFAOYSA-N -2 0 410.698 3.971 50 0 HHAARL COc1cc(OC)c([N-]S(=O)(=O)c2cc(Cl)sc2Cl)c(C(=O)[O-])c1 ZINC000060362440 558888226 /nfs/dbraw/zinc/88/82/26/558888226.db2.gz XFIDFHPPKRDPIP-UHFFFAOYSA-N -2 0 412.272 3.571 50 0 HHAARL O=C([O-])c1ccccc1NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)cs1 ZINC000096602582 558981781 /nfs/dbraw/zinc/98/17/81/558981781.db2.gz CVBCTXBLIPRVNL-UHFFFAOYSA-N -2 0 420.443 3.639 50 0 HHAARL O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2Cl)cnc1N1CCCCCC1 ZINC000035397437 569034868 /nfs/dbraw/zinc/03/48/68/569034868.db2.gz FMONDKICUFJTFU-UHFFFAOYSA-N -2 0 409.895 3.614 50 0 HHAARL O=C([O-])c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000013087031 569408848 /nfs/dbraw/zinc/40/88/48/569408848.db2.gz WDWQWWBBZIPCBE-VGOFMYFVSA-N -2 0 412.401 3.953 50 0 HHAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc(C(C)(C)C)nc2c1 ZINC000046303795 558805995 /nfs/dbraw/zinc/80/59/95/558805995.db2.gz DEGPFSIGIQKCOB-UHFFFAOYSA-N -2 0 404.444 3.633 50 0 HHAARL O=C([O-])c1cc([N-]S(=O)(=O)c2csc(-c3ccc(F)cc3)n2)c(F)cc1F ZINC000058366534 558922234 /nfs/dbraw/zinc/92/22/34/558922234.db2.gz GBVZPLAIRLPRGL-UHFFFAOYSA-N -2 0 414.386 3.726 50 0 HHAARL CCN(CC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000033254055 558922483 /nfs/dbraw/zinc/92/24/83/558922483.db2.gz DBBIRQATHMPIDV-UHFFFAOYSA-N -2 0 412.895 3.694 50 0 HHAARL O=c1c2ccccc2[n-]c([O-])c1-c1nc(-c2ccc(F)c(Br)c2)no1 ZINC000096398053 568746827 /nfs/dbraw/zinc/74/68/27/568746827.db2.gz RGIMAIPOJYDTDN-UHFFFAOYSA-N -2 0 402.179 3.852 50 0 HHAARL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1Br ZINC000032585748 525778490 /nfs/dbraw/zinc/77/84/90/525778490.db2.gz VLSUFUDTNRDXDE-UHFFFAOYSA-N -2 0 410.698 3.971 50 0 HHAARL C[C@H](CC[C@@H](C)OC(=O)c1ccccc1C(=O)[O-])OC(=O)c1ccccc1C(=O)[O-] ZINC000003138288 557450467 /nfs/dbraw/zinc/45/04/67/557450467.db2.gz UQEBTLIDRMHQII-ZIAGYGMSSA-N -2 0 414.410 3.654 50 0 HHAARL COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1Cl ZINC000003227346 557459985 /nfs/dbraw/zinc/45/99/85/557459985.db2.gz BIUWYBFALMYJQC-UHFFFAOYSA-N -2 0 406.243 3.510 50 0 HHAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)NCC1(CC(=O)[O-])CCCCC1 ZINC000013624595 558550745 /nfs/dbraw/zinc/55/07/45/558550745.db2.gz OFGMAXBESBCIPS-UHFFFAOYSA-N -2 0 421.877 3.544 50 0 HHAARL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(Cl)cc1Br ZINC000096305772 559109051 /nfs/dbraw/zinc/10/90/51/559109051.db2.gz MQKHGBSDNOAEFU-UHFFFAOYSA-N -2 0 404.669 3.910 50 0 HHAARL O=c1oc2ccccc2c([O-])c1C(c1cccnc1)c1c([O-])c2ccccc2oc1=O ZINC000005174554 559288582 /nfs/dbraw/zinc/28/85/82/559288582.db2.gz GWSQNOUPFNPZPT-UHFFFAOYSA-N -2 0 413.385 3.886 50 0 biogenic HHAARL COc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)cc(OC)c1 ZINC000020218850 560882737 /nfs/dbraw/zinc/88/27/37/560882737.db2.gz KGRDXRXLGKAXQP-UHFFFAOYSA-N -2 0 406.243 3.510 50 0 HHAARL O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc(NC(=O)Nc3ccccc3)cc2)c1 ZINC000012557194 568856086 /nfs/dbraw/zinc/85/60/86/568856086.db2.gz CDGIKXMZXRITMQ-UHFFFAOYSA-N -2 0 417.468 3.891 50 0 HHAARL Cc1cc([O-])c(CC(Cc2c([O-])cc(C)oc2=O)c2ccc(Cl)cc2)c(=O)o1 ZINC000016756399 558805791 /nfs/dbraw/zinc/80/57/91/558805791.db2.gz FARGOKFOMSZSMY-UHFFFAOYSA-N -2 0 402.830 3.843 50 0 HHAARL COc1cc2[n-]c([O-])c(C(=O)Nc3ccccc3C(F)(F)F)c(=O)c2cc1OC ZINC000018023067 560771876 /nfs/dbraw/zinc/77/18/76/560771876.db2.gz VULXUCWSKKVRSG-UHFFFAOYSA-N -2 0 408.332 3.522 50 0 HHAARL CCOc1cc2c(cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C)O[C@H](C)C2 ZINC000012560607 568858304 /nfs/dbraw/zinc/85/83/04/568858304.db2.gz QSBKITJFFBXFDC-GFCCVEGCSA-N -2 0 405.472 3.525 50 0 HHAARL CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCC(=O)[O-])cc2)C1 ZINC000034851697 569047969 /nfs/dbraw/zinc/04/79/69/569047969.db2.gz MUTSHSJCPLRPNX-WJDWOHSUSA-N -2 0 418.449 3.773 50 0 HHAARL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)c1Br ZINC000089585559 569070763 /nfs/dbraw/zinc/07/07/63/569070763.db2.gz CJYIFLIJQPYJFB-UHFFFAOYSA-N -2 0 406.204 3.535 50 0 HHAARL CC(C)CN(CC(C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000064843974 569107843 /nfs/dbraw/zinc/10/78/43/569107843.db2.gz LWODIYYALLGXPZ-UHFFFAOYSA-N -2 0 423.510 3.838 50 0 HHAARL CSc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)cc1 ZINC000032589125 526043312 /nfs/dbraw/zinc/04/33/12/526043312.db2.gz SAFUSBKQTNFRDO-UHFFFAOYSA-N -2 0 408.320 3.732 50 0 HHAARL C[C@@H](CC[C@H](C)OC(=O)c1ccccc1C(=O)[O-])OC(=O)c1ccccc1C(=O)[O-] ZINC000003138289 557450560 /nfs/dbraw/zinc/45/05/60/557450560.db2.gz UQEBTLIDRMHQII-KBPBESRZSA-N -2 0 414.410 3.654 50 0 HHAARL COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc(C3CC3)nc2c1 ZINC000032097267 523399950 /nfs/dbraw/zinc/39/99/50/523399950.db2.gz TYXNDGSWPSLCEY-YCRREMRBSA-N -2 0 414.439 3.612 50 0 HHAARL O=C([O-])c1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C(=O)[O-])c3)c2)c1 ZINC000000754752 557076583 /nfs/dbraw/zinc/07/65/83/557076583.db2.gz IFJMMXLLAWHUJO-UHFFFAOYSA-N -2 0 404.378 3.588 50 0 HHAARL C[C@H](CC[C@H](C)OC(=O)c1ccccc1C(=O)[O-])OC(=O)c1ccccc1C(=O)[O-] ZINC000003138287 557450543 /nfs/dbraw/zinc/45/05/43/557450543.db2.gz UQEBTLIDRMHQII-OKILXGFUSA-N -2 0 414.410 3.654 50 0 HHAARL CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccccc1Br ZINC000013278925 558528678 /nfs/dbraw/zinc/52/86/78/558528678.db2.gz MHVKXRCDCDHYGR-UHFFFAOYSA-N -2 0 402.291 3.670 50 0 HHAARL Cc1c(C(=O)[O-])c2cc(OCC(=O)[O-])c(Br)cc2n1Cc1ccccc1 ZINC000038839037 558818289 /nfs/dbraw/zinc/81/82/89/558818289.db2.gz ZFHSAGUVBZLPGY-UHFFFAOYSA-N -2 0 418.243 3.922 50 0 HHAARL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2)c1 ZINC000071772077 558911234 /nfs/dbraw/zinc/91/12/34/558911234.db2.gz HQCSLVYEWMDWIZ-UHFFFAOYSA-N -4 0 406.346 3.813 50 0 HHAARL Cc1n[nH]c(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[O-])n1 ZINC000006129865 560739898 /nfs/dbraw/zinc/73/98/98/560739898.db2.gz PWRXMDIWLVSXSY-YVLHZVERSA-N -2 0 411.439 3.608 50 0 HHAARL O=C([O-])c1ccc(C(=O)[O-])c(OC(=O)c2ccc(OC(=O)c3ccccc3)cc2)c1 ZINC000004991895 559224801 /nfs/dbraw/zinc/22/48/01/559224801.db2.gz OGRSYSBBLFHKLH-UHFFFAOYSA-N -2 0 406.346 3.521 50 0 HHAARL O=C([O-])c1ccc(Cn2c(=O)c3sc4ccc([N+](=O)[O-])cc4c3[n-]c2=S)cc1 ZINC000002961792 568830402 /nfs/dbraw/zinc/83/04/02/568830402.db2.gz CMCFSXWJRNMJJR-UHFFFAOYSA-N -2 0 413.436 3.928 50 0 HHAARL C[C@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(F)ccc2F)C1 ZINC000032971146 524105723 /nfs/dbraw/zinc/10/57/23/524105723.db2.gz VECCGJRIEOELDL-LBPRGKRZSA-N -2 0 410.442 3.700 50 0 HHAARL Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1Br ZINC000032585727 524900771 /nfs/dbraw/zinc/90/07/71/524900771.db2.gz IVDNJUCTALZKCK-UHFFFAOYSA-N -2 0 410.698 3.971 50 0 HHAARL COc1cc(OC)c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1Cl ZINC000003223895 557459500 /nfs/dbraw/zinc/45/95/00/557459500.db2.gz NPCYOHALOPYPFV-UHFFFAOYSA-N -2 0 406.243 3.510 50 0 HHAARL COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc(C(C)(C)C)nc2c1 ZINC000057117646 568824196 /nfs/dbraw/zinc/82/41/96/568824196.db2.gz FIOOQINKZZXMKL-UHFFFAOYSA-N -2 0 418.471 3.562 50 0 HHAARL CCCCN(CC)c1ncc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397491 569034967 /nfs/dbraw/zinc/03/49/67/569034967.db2.gz XEJHVESPTLZBKP-UHFFFAOYSA-N -2 0 417.940 3.922 50 0 HHAARL CC1CCN(c2ncc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1 ZINC000064843257 569107090 /nfs/dbraw/zinc/10/70/90/569107090.db2.gz SQYQKMIJYOREBV-UHFFFAOYSA-N -2 0 415.924 3.532 50 0 HHAARL CC(C)C(=O)Nc1ccc(-c2ccc(NC(=O)C(C)C)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000002087551 569279883 /nfs/dbraw/zinc/27/98/83/569279883.db2.gz ZPAHUDFMFHDEOF-UHFFFAOYSA-N -2 0 412.442 3.939 50 0 biogenic HHAARL O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1ccccc1F)c1ccc(F)cc1 ZINC000012525979 569291589 /nfs/dbraw/zinc/29/15/89/569291589.db2.gz NPFDFNJMOJZYEC-UHFFFAOYSA-N -2 0 424.450 3.566 50 0 HHAARL CC(C)CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1 ZINC000024431971 558597364 /nfs/dbraw/zinc/59/73/64/558597364.db2.gz SRHCOCZZUHPZDS-UHFFFAOYSA-N -2 0 410.879 3.824 50 0 HHAARL COc1cc(C(=O)[O-])cc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1OC ZINC000072306289 558765547 /nfs/dbraw/zinc/76/55/47/558765547.db2.gz LIENEKWKSLAFJJ-UHFFFAOYSA-N -2 0 406.243 3.510 50 0 HHAARL CCOc1cc2c(cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C)O[C@@H](C)C2 ZINC000012560608 568858274 /nfs/dbraw/zinc/85/82/74/568858274.db2.gz QSBKITJFFBXFDC-LBPRGKRZSA-N -2 0 405.472 3.525 50 0 HHAARL COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000012737508 568925257 /nfs/dbraw/zinc/92/52/57/568925257.db2.gz SNIVZYQZYLGRRO-UHFFFAOYSA-N -2 0 420.668 3.610 50 0 HHAARL CCCN(CCC)c1ncc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397381 569034876 /nfs/dbraw/zinc/03/48/76/569034876.db2.gz QUJAJFYGQYWBAW-UHFFFAOYSA-N -2 0 417.940 3.922 50 0 HHAARL O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc(-c3cn4ccsc4n3)cc2)c1 ZINC000015244659 569321803 /nfs/dbraw/zinc/32/18/03/569321803.db2.gz NSFCJSDNYOWGMR-UHFFFAOYSA-N -2 0 405.482 3.623 50 0 HHAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000001122426 557192292 /nfs/dbraw/zinc/19/22/92/557192292.db2.gz AAQVEBBIFDPQSU-UHFFFAOYSA-N -2 0 410.451 3.746 50 0 HHAARL O=C([O-])c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1 ZINC000002372028 557341527 /nfs/dbraw/zinc/34/15/27/557341527.db2.gz XNEWJTWDFDVKQV-UHFFFAOYSA-N -2 0 420.450 3.872 50 0 HHAARL O=c1[nH]c2ccccc2c([O-])c1C(c1ccccc1)c1c(=O)[nH]c2ccccc2c1[O-] ZINC000007343682 557739435 /nfs/dbraw/zinc/73/94/35/557739435.db2.gz BGRCSERCPPTQAP-UHFFFAOYSA-N -2 0 410.429 3.961 50 0 HHAARL COc1cc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)c(C(=O)[O-])cc1OC ZINC000013263150 560804459 /nfs/dbraw/zinc/80/44/59/560804459.db2.gz YMIZJPIXAXCAKU-UHFFFAOYSA-N -2 0 406.243 3.510 50 0 HHAARL O=c1c2ccc(F)cc2[n-]c([O-])c1-c1nc(-c2ccc(Br)cc2)no1 ZINC000096398064 568746831 /nfs/dbraw/zinc/74/68/31/568746831.db2.gz KWXBERNVUZSPRF-UHFFFAOYSA-N -2 0 402.179 3.852 50 0 HHAARL O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc(SCc3cccnc3)cc2)c1 ZINC000012507960 568839938 /nfs/dbraw/zinc/83/99/38/568839938.db2.gz VRUJSDWAKKPEFD-UHFFFAOYSA-N -2 0 406.510 3.934 50 0 HHAARL CCCCN(CC)c1ncc([N-]S(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-] ZINC000035397500 569034994 /nfs/dbraw/zinc/03/49/94/569034994.db2.gz CWOQCSBQRNVMHZ-UHFFFAOYSA-N -2 0 411.911 3.860 50 0 HHAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(/C=C/c2ccccn2)c1 ZINC000013262319 962381175 /nfs/dbraw/zinc/38/11/75/962381175.db2.gz YIVQVOQEOLEJIP-CSKARUKUSA-N -2 0 410.451 3.760 50 0 HHAARL O=C([O-])c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2C(=O)[O-])C3=O)cc1 ZINC000003150503 560746699 /nfs/dbraw/zinc/74/66/99/560746699.db2.gz KLXWVBNNRZRIPP-UHFFFAOYSA-N -2 0 403.346 3.676 50 0 HHAARL COc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c(OC)cc1Cl ZINC000013349779 560804858 /nfs/dbraw/zinc/80/48/58/560804858.db2.gz FIIPWVFNGABKQV-UHFFFAOYSA-N -2 0 406.243 3.510 50 0 HHAARL Cc1ccc(S(=O)(=O)c2[n-]c(-c3ccccc3)nc2SCCC(=O)[O-])cc1 ZINC000008606699 571092409 /nfs/dbraw/zinc/09/24/09/571092409.db2.gz BCJIMOMPBMBBAM-UHFFFAOYSA-N -2 0 402.497 3.785 50 0 HHAARL CC1CCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])CC1 ZINC000032962071 521044465 /nfs/dbraw/zinc/04/44/65/521044465.db2.gz BGJRNTPXXLEGMM-UHFFFAOYSA-N -2 0 410.442 3.700 50 0 HHAARL C[C@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1)c1ccccc1 ZINC000013349809 558530291 /nfs/dbraw/zinc/53/02/91/558530291.db2.gz RONPNTGWKQDGJI-HNNXBMFYSA-N -2 0 424.478 3.677 50 0 HHAARL Cc1n[nH]c(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[O-])n1 ZINC000006129834 569014110 /nfs/dbraw/zinc/01/41/10/569014110.db2.gz GRLWAWCWEBPNEF-VGOFMYFVSA-N -2 0 405.819 3.943 50 0 HHAARL