smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Br)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000003246556 557463509 /nfs/dbraw/zinc/46/35/09/557463509.db2.gz MGDQEQXWCWEDQG-UHFFFAOYSA-N -1 2 420.668 3.610 50 0 HHAALM CCOc1cc2[nH]c(=S)n(CC3CCC(C(=O)[O-])CC3)c(=O)c2cc1OCC ZINC000003010411 568838021 /nfs/dbraw/zinc/83/80/21/568838021.db2.gz SSQURAVFFFLTJG-UHFFFAOYSA-N -1 2 406.504 3.747 50 0 HHAALM COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3)C2=C1O ZINC000101291891 560790754 /nfs/dbraw/zinc/79/07/54/560790754.db2.gz VVIUAAGTRIKSQP-WBVHZDCISA-N -1 2 405.237 3.603 50 0 HHAALM CN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000032962079 523354927 /nfs/dbraw/zinc/35/49/27/523354927.db2.gz OCHQIRVJIFLPOI-UHFFFAOYSA-N -1 2 402.497 3.884 50 0 HHAALM O=C([O-])c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000000754368 568471951 /nfs/dbraw/zinc/47/19/51/568471951.db2.gz RXGNLKDXFQJQCN-UHFFFAOYSA-N -1 2 420.450 3.872 50 0 HHAALM Cc1ccc(N=C2SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2C)cc1C ZINC000254752534 569255324 /nfs/dbraw/zinc/25/53/24/569255324.db2.gz NTGRRDGHAHXCOW-KRWDZBQOSA-N -1 2 411.483 3.592 50 0 HHAALM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2S[C@@H](C)C(=O)[O-])cc1 ZINC000008606693 571092176 /nfs/dbraw/zinc/09/21/76/571092176.db2.gz ZIPCOMALHKMNIL-ZDUSSCGKSA-N -1 2 402.497 3.783 50 0 HHAALM Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2S[C@@H](C)C(=O)[O-])cc1 ZINC000008606693 571092180 /nfs/dbraw/zinc/09/21/80/571092180.db2.gz ZIPCOMALHKMNIL-ZDUSSCGKSA-N -1 2 402.497 3.783 50 0 HHAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCCCCC1 ZINC000035397427 569034895 /nfs/dbraw/zinc/03/48/95/569034895.db2.gz RKJHFVIQNPVWGA-UHFFFAOYSA-N -1 2 415.924 3.676 50 0 HHAALM COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1cc(/C=C\C(=O)[O-])ccc1OC ZINC000096753075 969051234 /nfs/dbraw/zinc/05/12/34/969051234.db2.gz XFNHKWZGVWZLRP-XFFZJAGNSA-N -1 2 419.499 3.900 50 0 HHAALM CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1ccccc1C(=O)[O-] ZINC000105981010 560877956 /nfs/dbraw/zinc/87/79/56/560877956.db2.gz FIOBGKKSNWAJDF-XNTDXEJSSA-N -1 2 400.232 3.866 50 0 HHAALM CCOc1ccc(C(=O)[O-])cc1C=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000096448572 568695802 /nfs/dbraw/zinc/69/58/02/568695802.db2.gz NALIJBAHUAKSMN-BOPFTXTBSA-N -1 2 408.410 3.907 50 0 HHAALM Cc1ccc(N=C2SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2C)cc1C ZINC000254752536 569255312 /nfs/dbraw/zinc/25/53/12/569255312.db2.gz NTGRRDGHAHXCOW-QGZVFWFLSA-N -1 2 411.483 3.592 50 0 HHAALM CC(C)CN(CC(C)C)c1ncc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000035397516 569034976 /nfs/dbraw/zinc/03/49/76/569034976.db2.gz MUWAWODJOGKKJH-UHFFFAOYSA-N -1 2 411.549 3.761 50 0 HHAALM CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OCC(=O)[O-])cc2)C1 ZINC000006349171 960889653 /nfs/dbraw/zinc/88/96/53/960889653.db2.gz MUTSHSJCPLRPNX-LFIBNONCSA-N -1 2 418.449 3.773 50 0 HHAALM CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OCC(=O)[O-])cc2)C1 ZINC000006349171 960889669 /nfs/dbraw/zinc/88/96/69/960889669.db2.gz MUTSHSJCPLRPNX-LFIBNONCSA-N -1 2 418.449 3.773 50 0 HHAALM Cc1sc2nc3c([S-])cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C ZINC000005938245 568831188 /nfs/dbraw/zinc/83/11/88/568831188.db2.gz QVLWQBSCVCPRHH-UHFFFAOYSA-N -1 2 400.456 3.890 50 0 HHAALM Cc1cc2c(c(=O)n1C)[C@H](c1ccc(-c3cc(C(=O)[O-])ccc3Cl)o1)CC(=O)O2 ZINC000524735330 569291860 /nfs/dbraw/zinc/29/18/60/569291860.db2.gz SNSSSNZMNYAYPP-ZDUSSCGKSA-N -1 2 413.813 3.746 50 0 HHAALM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2S[C@H](C)C(=O)[O-])cc1 ZINC000008606694 571092359 /nfs/dbraw/zinc/09/23/59/571092359.db2.gz ZIPCOMALHKMNIL-CYBMUJFWSA-N -1 2 402.497 3.783 50 0 HHAALM Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2S[C@H](C)C(=O)[O-])cc1 ZINC000008606694 571092360 /nfs/dbraw/zinc/09/23/60/571092360.db2.gz ZIPCOMALHKMNIL-CYBMUJFWSA-N -1 2 402.497 3.783 50 0 HHAALM COc1cc(NS(=O)(=O)c2cc(Cl)sc2Cl)c(C(=O)[O-])cc1OC ZINC000060561842 558913840 /nfs/dbraw/zinc/91/38/40/558913840.db2.gz DUHFIXUOMDAEFN-UHFFFAOYSA-N -1 2 412.272 3.571 50 0 HHAALM C#CCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000002989095 568834517 /nfs/dbraw/zinc/83/45/17/568834517.db2.gz HCLXWQCYMNTYSM-WJDWOHSUSA-N -1 2 424.796 3.557 50 0 HHAALM C[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cc(F)ccc2F)C1 ZINC000032971145 524246596 /nfs/dbraw/zinc/24/65/96/524246596.db2.gz VECCGJRIEOELDL-GFCCVEGCSA-N -1 2 410.442 3.700 50 0 HHAALM CSc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])sc2Br)c1 ZINC000032585606 526137946 /nfs/dbraw/zinc/13/79/46/526137946.db2.gz GIBGWNDFICRIPN-UHFFFAOYSA-N -1 2 408.320 3.732 50 0 HHAALM CSc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1ccc(Br)s1 ZINC000013278937 558528616 /nfs/dbraw/zinc/52/86/16/558528616.db2.gz HFRVDOSXOUFALE-UHFFFAOYSA-N -1 2 408.320 3.732 50 0 HHAALM COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1cc(/C=C/C(=O)[O-])ccc1OC ZINC000012557017 962291568 /nfs/dbraw/zinc/29/15/68/962291568.db2.gz XFNHKWZGVWZLRP-YRNVUSSQSA-N -1 2 419.499 3.900 50 0 HHAALM Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(C(=O)[O-])sc1Br ZINC000032586609 524758493 /nfs/dbraw/zinc/75/84/93/524758493.db2.gz KSNFJYHKEJNLMO-UHFFFAOYSA-N -1 2 410.698 3.971 50 0 HHAALM CCCCN(C)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397258 569034792 /nfs/dbraw/zinc/03/47/92/569034792.db2.gz BATCWWQQLQPQKK-UHFFFAOYSA-N -1 2 403.913 3.532 50 0 HHAALM O=C([O-])c1ccc(NC(=O)CC2SC(=NN=C3CCCCCC3)NC2=O)cc1 ZINC000005944710 569256005 /nfs/dbraw/zinc/25/60/05/569256005.db2.gz HUWAQCDHUNRZBL-OAHLLOKOSA-N -1 2 402.476 3.852 50 0 HHAALM O=C([O-])c1ccc(NC(=O)C[C@H]2SC(=NN=C3CCCCCC3)NC2=O)cc1 ZINC000005944710 569256007 /nfs/dbraw/zinc/25/60/07/569256007.db2.gz HUWAQCDHUNRZBL-OAHLLOKOSA-N -1 2 402.476 3.852 50 0 HHAALM COc1cc(C(=O)[O-])cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1OC ZINC000072306290 558765570 /nfs/dbraw/zinc/76/55/70/558765570.db2.gz TZGCQNRZUPIYHL-UHFFFAOYSA-N -1 2 406.243 3.510 50 0 HHAALM CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1ccccc1C(=O)[O-] ZINC000017293269 560706117 /nfs/dbraw/zinc/70/61/17/560706117.db2.gz FIOBGKKSNWAJDF-GDNBJRDFSA-N -1 2 400.232 3.866 50 0 HHAALM CC1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000032971109 521042033 /nfs/dbraw/zinc/04/20/33/521042033.db2.gz RDRGXCYPQWMUFF-UHFFFAOYSA-N -1 2 410.442 3.700 50 0 HHAALM COc1cc(OC)c(NS(=O)(=O)c2cc(Cl)sc2Cl)c(C(=O)[O-])c1 ZINC000060362440 558888228 /nfs/dbraw/zinc/88/82/28/558888228.db2.gz XFIDFHPPKRDPIP-UHFFFAOYSA-N -1 2 412.272 3.571 50 0 HHAALM O=c1[nH]c2ccccc2c([O-])c1-c1nc(-c2ccc(F)c(Br)c2)no1 ZINC000096398053 568746828 /nfs/dbraw/zinc/74/68/28/568746828.db2.gz RGIMAIPOJYDTDN-UHFFFAOYSA-N -1 2 402.179 3.852 50 0 HHAALM O=c1c2ccccc2[nH]c([O-])c1-c1nc(-c2ccc(F)c(Br)c2)no1 ZINC000096398053 568746829 /nfs/dbraw/zinc/74/68/29/568746829.db2.gz RGIMAIPOJYDTDN-UHFFFAOYSA-N -1 2 402.179 3.852 50 0 HHAALM Cc1c(Cl)cccc1NS(=O)(=O)c1cc(C(=O)[O-])sc1Br ZINC000032585748 525778497 /nfs/dbraw/zinc/77/84/97/525778497.db2.gz VLSUFUDTNRDXDE-UHFFFAOYSA-N -1 2 410.698 3.971 50 0 HHAALM COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1Cl ZINC000003227346 557459990 /nfs/dbraw/zinc/45/99/90/557459990.db2.gz BIUWYBFALMYJQC-UHFFFAOYSA-N -1 2 406.243 3.510 50 0 HHAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)NCC1(CC(=O)[O-])CCCCC1 ZINC000013624595 558550747 /nfs/dbraw/zinc/55/07/47/558550747.db2.gz OFGMAXBESBCIPS-UHFFFAOYSA-N -1 2 421.877 3.544 50 0 HHAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)c1 ZINC000012557194 568856090 /nfs/dbraw/zinc/85/60/90/568856090.db2.gz CDGIKXMZXRITMQ-UHFFFAOYSA-N -1 2 417.468 3.891 50 0 HHAALM COc1cc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(Br)c1O ZINC000000755742 560725597 /nfs/dbraw/zinc/72/55/97/560725597.db2.gz GEHDHVOPJLNBOV-UHFFFAOYSA-N -1 2 408.292 3.739 50 0 HHAALM CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCC(=O)[O-])cc2)C1 ZINC000034851697 569047970 /nfs/dbraw/zinc/04/79/70/569047970.db2.gz MUTSHSJCPLRPNX-WJDWOHSUSA-N -1 2 418.449 3.773 50 0 HHAALM CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCC(=O)[O-])cc2)C1 ZINC000034851697 569047971 /nfs/dbraw/zinc/04/79/71/569047971.db2.gz MUTSHSJCPLRPNX-WJDWOHSUSA-N -1 2 418.449 3.773 50 0 HHAALM O=C([O-])c1ccc(Cn2c(=O)c3sc4ccc([N+](=O)[O-])cc4c3[nH]c2=S)cc1 ZINC000002961792 568830404 /nfs/dbraw/zinc/83/04/04/568830404.db2.gz CMCFSXWJRNMJJR-UHFFFAOYSA-N -1 2 413.436 3.928 50 0 HHAALM C[C@H]1CCCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cc(F)ccc2F)C1 ZINC000032971146 524105748 /nfs/dbraw/zinc/10/57/48/524105748.db2.gz VECCGJRIEOELDL-LBPRGKRZSA-N -1 2 410.442 3.700 50 0 HHAALM CCCCN(CC)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397491 569034968 /nfs/dbraw/zinc/03/49/68/569034968.db2.gz XEJHVESPTLZBKP-UHFFFAOYSA-N -1 2 417.940 3.922 50 0 HHAALM CC1CCN(c2ncc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1 ZINC000064843257 569107091 /nfs/dbraw/zinc/10/70/91/569107091.db2.gz SQYQKMIJYOREBV-UHFFFAOYSA-N -1 2 415.924 3.532 50 0 HHAALM CC(=NNC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254852915 970581662 /nfs/dbraw/zinc/58/16/62/970581662.db2.gz ACIJYBUBBHFWBM-UHFFFAOYSA-N -1 2 423.691 3.964 50 0 HHAALM COc1cc(C(=O)[O-])cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1OC ZINC000072306289 558765551 /nfs/dbraw/zinc/76/55/51/558765551.db2.gz LIENEKWKSLAFJJ-UHFFFAOYSA-N -1 2 406.243 3.510 50 0 HHAALM CCCN(CCC)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397381 569034877 /nfs/dbraw/zinc/03/48/77/569034877.db2.gz QUJAJFYGQYWBAW-UHFFFAOYSA-N -1 2 417.940 3.922 50 0 HHAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c1 ZINC000015244659 569321804 /nfs/dbraw/zinc/32/18/04/569321804.db2.gz NSFCJSDNYOWGMR-UHFFFAOYSA-N -1 2 405.482 3.623 50 0 HHAALM O=C([O-])c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 ZINC000002372028 557341535 /nfs/dbraw/zinc/34/15/35/557341535.db2.gz XNEWJTWDFDVKQV-UHFFFAOYSA-N -1 2 420.450 3.872 50 0 HHAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc(SCc3cccnc3)cc2)c1 ZINC000012507960 568839939 /nfs/dbraw/zinc/83/99/39/568839939.db2.gz VRUJSDWAKKPEFD-UHFFFAOYSA-N -1 2 406.510 3.934 50 0 HHAALM COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c(OC)cc1Cl ZINC000013349779 560804861 /nfs/dbraw/zinc/80/48/61/560804861.db2.gz FIIPWVFNGABKQV-UHFFFAOYSA-N -1 2 406.243 3.510 50 0 HHAALM Cc1cc2c(c(=O)n1C)[C@@H](c1ccc(-c3cc(C(=O)[O-])ccc3Cl)o1)CC(=O)O2 ZINC000524735329 569291775 /nfs/dbraw/zinc/29/17/75/569291775.db2.gz SNSSSNZMNYAYPP-CYBMUJFWSA-N -1 2 413.813 3.746 50 0 HHAALM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCCC(=O)[O-])cc1 ZINC000008606699 571092417 /nfs/dbraw/zinc/09/24/17/571092417.db2.gz BCJIMOMPBMBBAM-UHFFFAOYSA-N -1 2 402.497 3.785 50 0 HHAALM Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCCC(=O)[O-])cc1 ZINC000008606699 571092422 /nfs/dbraw/zinc/09/24/22/571092422.db2.gz BCJIMOMPBMBBAM-UHFFFAOYSA-N -1 2 402.497 3.785 50 0 HHAALM O=C([O-])c1ccc(NC(=O)CC2SC(=NN=C3CCCCCC3)NC2=O)cc1 ZINC000005944711 569256019 /nfs/dbraw/zinc/25/60/19/569256019.db2.gz HUWAQCDHUNRZBL-HNNXBMFYSA-N -1 2 402.476 3.852 50 0 HHAALM O=C([O-])c1ccc(NC(=O)C[C@@H]2SC(=NN=C3CCCCCC3)NC2=O)cc1 ZINC000005944711 569256020 /nfs/dbraw/zinc/25/60/20/569256020.db2.gz HUWAQCDHUNRZBL-HNNXBMFYSA-N -1 2 402.476 3.852 50 0 HHAALM