smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(NS(=O)(=O)c2cc(C(=O)[O-])c(OC)cc2Cl)c1 ZINC000790382693 1078009828 /nfs/dbraw/zinc/00/98/28/1078009828.db2.gz ZCBNAEDVBFCRPT-UHFFFAOYSA-N -1 2 401.824 2.865 20 0 HFADLM CNC(=O)Oc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)c(Cl)c2F)c1 ZINC000793464150 1078179932 /nfs/dbraw/zinc/17/99/32/1078179932.db2.gz MFFIZEFKUJPYGA-UHFFFAOYSA-N -1 2 420.777 2.835 20 0 HFADLM O=C(OCCOCCOC(=O)c1c(F)cc(O)cc1F)c1c(F)cc([O-])cc1F ZINC000746985418 1077320052 /nfs/dbraw/zinc/32/00/52/1077320052.db2.gz JIHNBAVYJOTIDI-UHFFFAOYSA-N -1 2 418.295 2.685 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(F)c(F)c(C(=O)[O-])c1 ZINC000788763756 1077280876 /nfs/dbraw/zinc/28/08/76/1077280876.db2.gz YMWMPBDMZBXAKM-UHFFFAOYSA-N -1 2 423.191 2.630 20 0 HFADLM COC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c(N(C)C)c1 ZINC000790410378 1078020791 /nfs/dbraw/zinc/02/07/91/1078020791.db2.gz SEUPUJOBXMBPJK-UHFFFAOYSA-N -1 2 412.851 2.692 20 0 HFADLM COc1cc(C(F)(F)F)ncc1NS(=O)(=O)c1cc(F)c(F)c(C(=O)[O-])c1 ZINC000790425029 1078023225 /nfs/dbraw/zinc/02/32/25/1078023225.db2.gz TYOUJQLWRBKMTR-UHFFFAOYSA-N -1 2 412.292 2.886 20 0 HFADLM O=C([N-]OC[C@H]1CCOC1)C1=NN(c2ccc(Cl)cc2C(F)(F)F)CC1=O ZINC000788592006 1077215579 /nfs/dbraw/zinc/21/55/79/1077215579.db2.gz MVXLMLLWTHAGHO-VIFPVBQESA-N -1 2 405.760 2.948 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1F ZINC000788761846 1077279890 /nfs/dbraw/zinc/27/98/90/1077279890.db2.gz NTKXBLYXRRMGFO-UHFFFAOYSA-N -1 2 419.228 2.799 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(C)c(F)c(C(=O)[O-])c1 ZINC000788763532 1077280150 /nfs/dbraw/zinc/28/01/50/1077280150.db2.gz UAVZQENNURSOMC-UHFFFAOYSA-N -1 2 419.228 2.799 20 0 HFADLM COc1cc(C(=O)[O-])c(NS(=O)(=O)C2=Cc3ccccc3OC2)c(OC)c1OC ZINC000788743239 1077287033 /nfs/dbraw/zinc/28/70/33/1077287033.db2.gz GHSSEDJPOXQRTH-UHFFFAOYSA-N -1 2 421.427 2.586 20 0 HFADLM COc1c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc(Cl)cc1C(N)=O ZINC000790097979 1077948250 /nfs/dbraw/zinc/94/82/50/1077948250.db2.gz NSXGRRSVOCBWEQ-UHFFFAOYSA-N -1 2 419.242 2.600 20 0 HFADLM COC(=O)c1c(F)cccc1NS(=O)(=O)c1cc(C(=O)[O-])c(OC)cc1Cl ZINC000790387988 1078012044 /nfs/dbraw/zinc/01/20/44/1078012044.db2.gz CPOAXWOELVJYJO-UHFFFAOYSA-N -1 2 417.798 2.773 20 0 HFADLM COC(=O)c1cc(F)ccc1NS(=O)(=O)c1cc(C(=O)[O-])c(OC)cc1Cl ZINC000790394778 1078014343 /nfs/dbraw/zinc/01/43/43/1078014343.db2.gz VVNAOMRCMNXFBL-UHFFFAOYSA-N -1 2 417.798 2.773 20 0 HFADLM COc1cc(Cl)c(S(=O)(=O)Nc2cccc3c2OCCC3=O)cc1C(=O)[O-] ZINC000790406994 1078019543 /nfs/dbraw/zinc/01/95/43/1078019543.db2.gz ZSCLQDAUYBPGDB-UHFFFAOYSA-N -1 2 411.819 2.813 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(C)cc(C(=O)[O-])c1F ZINC000788762807 1077280428 /nfs/dbraw/zinc/28/04/28/1077280428.db2.gz SAIRVQVRBAMFGR-UHFFFAOYSA-N -1 2 419.228 2.799 20 0 HFADLM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccc(C(N)=O)c(OC(C)C)c2)c1F ZINC000788493834 1077180784 /nfs/dbraw/zinc/18/07/84/1077180784.db2.gz LIMGTWUGGPVBDC-UHFFFAOYSA-N -1 2 410.423 2.519 20 0 HFADLM COC(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2Cl)c1O ZINC000790004980 1077901018 /nfs/dbraw/zinc/90/10/18/1077901018.db2.gz HWEGFWVQRWVWRA-UHFFFAOYSA-N -1 2 413.835 2.948 20 0 HFADLM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(C[C@@H]3CCCO3)c2)cc(Cl)c1Cl ZINC000746695866 1076863634 /nfs/dbraw/zinc/86/36/34/1076863634.db2.gz SDWXTCKLPRVNEX-JTQLQIEISA-N -1 2 420.274 2.868 20 0 HFADLM Cc1c(Br)cc(NS(=O)(=O)c2cnc(Cl)n2C)cc1C(=O)[O-] ZINC000790071883 1077921995 /nfs/dbraw/zinc/92/19/95/1077921995.db2.gz UHJOIDIAXHYIOR-UHFFFAOYSA-N -1 2 408.661 2.643 20 0 HFADLM COc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)c(C(=O)[O-])c2)c(OC)n1 ZINC000746696515 1076862290 /nfs/dbraw/zinc/86/22/90/1076862290.db2.gz YRRNLCYXPLAXGF-UHFFFAOYSA-N -1 2 407.231 2.905 20 0 HFADLM Cc1cc(F)c(S(=O)(=O)Nc2ccc(C(N)=O)c(OC(C)C)c2)cc1C(=O)[O-] ZINC000788493771 1077180577 /nfs/dbraw/zinc/18/05/77/1077180577.db2.gz KRNMNBHEPSKYQB-UHFFFAOYSA-N -1 2 410.423 2.519 20 0 HFADLM CCc1ccc(S(=O)(=O)Nc2ccc(Br)nc2OC)cc1C(=O)[O-] ZINC000788759354 1077278530 /nfs/dbraw/zinc/27/85/30/1077278530.db2.gz CCIADXRCNPTLPF-UHFFFAOYSA-N -1 2 415.265 2.914 20 0 HFADLM COc1ccc(Cn2cc(NS(=O)(=O)c3ccc(F)c(C(=O)[O-])c3)cn2)cc1 ZINC000790098585 1077948062 /nfs/dbraw/zinc/94/80/62/1077948062.db2.gz SNXDGAFWEVMANC-UHFFFAOYSA-N -1 2 405.407 2.578 20 0 HFADLM COc1cc(Cl)c(S(=O)(=O)Nc2cnn(CC(F)(F)F)c2)cc1C(=O)[O-] ZINC000790388778 1078012382 /nfs/dbraw/zinc/01/23/82/1078012382.db2.gz HMRJQCCNVLKCIP-UHFFFAOYSA-N -1 2 413.761 2.606 20 0 HFADLM COc1ccc(Cn2cc(NS(=O)(=O)c3cc(F)c(F)c(C(=O)[O-])c3)cn2)cc1 ZINC000790092086 1077946365 /nfs/dbraw/zinc/94/63/65/1077946365.db2.gz ZUBQAOBMTVLJEM-UHFFFAOYSA-N -1 2 423.397 2.717 20 0 HFADLM O=S(=O)(c1ccccc1)N1CCN(CCNc2cc([S-])cc(S)c2)CC1 ZINC001170108619 1077609267 /nfs/dbraw/zinc/60/92/67/1077609267.db2.gz SVLCUMVMHRHZAK-UHFFFAOYSA-N -1 2 409.602 2.682 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000788763560 1077280855 /nfs/dbraw/zinc/28/08/55/1077280855.db2.gz VDIBHBVXWBCZTQ-UHFFFAOYSA-N -1 2 401.238 2.660 20 0 HFADLM COC(=O)c1cc(C)ccc1NS(=O)(=O)c1cc(C(=O)[O-])c(OC)cc1Cl ZINC000790393966 1078013956 /nfs/dbraw/zinc/01/39/56/1078013956.db2.gz NNLJACWHAOAWHF-UHFFFAOYSA-N -1 2 413.835 2.943 20 0 HFADLM CN1C(=O)Cc2cc(NS(=O)(=O)c3cc(C(=O)[O-])c(F)c(Cl)c3F)ccc21 ZINC000788488679 1077178018 /nfs/dbraw/zinc/17/80/18/1077178018.db2.gz DQQZNZHWXOIWHY-UHFFFAOYSA-N -1 2 416.789 2.636 20 0 HFADLM COc1ccc(Cn2cc(NS(=O)(=O)c3cc(C(=O)[O-])cc(F)c3F)cn2)cc1 ZINC000790092023 1077946327 /nfs/dbraw/zinc/94/63/27/1077946327.db2.gz XPEZUVQCONBLON-UHFFFAOYSA-N -1 2 423.397 2.717 20 0 HFADLM COCCOc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])c(OC)cc1Cl ZINC000790392731 1078013815 /nfs/dbraw/zinc/01/38/15/1078013815.db2.gz XQHJMMNMMYPTCI-UHFFFAOYSA-N -1 2 415.851 2.873 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(C(=O)[O-])c(C)cc1C ZINC000788761462 1077279288 /nfs/dbraw/zinc/27/92/88/1077279288.db2.gz KVMHDDYPFXVUIG-UHFFFAOYSA-N -1 2 415.265 2.969 20 0 HFADLM COc1ccc(Cn2cc(NS(=O)(=O)c3cc(C)c(F)c(C(=O)[O-])c3)cn2)cc1 ZINC000790096756 1077947244 /nfs/dbraw/zinc/94/72/44/1077947244.db2.gz AAPWDZGWGSMRCA-UHFFFAOYSA-N -1 2 419.434 2.887 20 0 HFADLM COCc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2F)cc(C(=O)OC)c1 ZINC000793452894 1078176106 /nfs/dbraw/zinc/17/61/06/1078176106.db2.gz MRQIHSSCQXRNIK-UHFFFAOYSA-N -1 2 411.407 2.566 20 0 HFADLM Cc1onc(OC(F)F)c1NS(=O)(=O)c1c(C)cc(C)c(CC(=O)[O-])c1C ZINC000788130175 1077061227 /nfs/dbraw/zinc/06/12/27/1077061227.db2.gz FFGUVNLCISNPBZ-UHFFFAOYSA-N -1 2 404.391 2.938 20 0 HFADLM COC(=O)c1sccc1NS(=O)(=O)c1cc(C(=O)[O-])c(OC)cc1Cl ZINC000790385483 1078011303 /nfs/dbraw/zinc/01/13/03/1078011303.db2.gz HRAXBHVEEHZKIG-UHFFFAOYSA-N -1 2 405.837 2.696 20 0 HFADLM COc1cc(C(=O)[O-])c(NS(=O)(=O)c2ccc(Cl)nc2C)c(OC)c1OC ZINC000806633367 1079887760 /nfs/dbraw/zinc/88/77/60/1079887760.db2.gz NDTGEFQHOQHNRB-UHFFFAOYSA-N -1 2 416.839 2.568 20 0 HFADLM COc1ccc(Cn2ccc(NS(=O)(=O)c3cc(C(=O)[O-])c(F)cc3C)n2)cc1 ZINC000793411107 1078158793 /nfs/dbraw/zinc/15/87/93/1078158793.db2.gz YKEZVAMSROJNIM-UHFFFAOYSA-N -1 2 419.434 2.887 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000788761842 1077279806 /nfs/dbraw/zinc/27/98/06/1077279806.db2.gz NOZMZPNSPGFGRG-UHFFFAOYSA-N -1 2 415.265 2.671 20 0 HFADLM Cc1cc(=O)[nH]c(C(C)(C)[NH2+]CC(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)n1 ZINC001170274709 1077926196 /nfs/dbraw/zinc/92/61/96/1077926196.db2.gz YLPZDTGHGHOOFN-HOTGVXAUSA-N -1 2 413.522 2.568 20 0 HFADLM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(C[C@H]3CCCO3)c2)cc(Cl)c1Cl ZINC000746695869 1076863793 /nfs/dbraw/zinc/86/37/93/1076863793.db2.gz SDWXTCKLPRVNEX-SNVBAGLBSA-N -1 2 420.274 2.868 20 0 HFADLM Cc1cc(F)c(S(=O)(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)cc1C(=O)[O-] ZINC000788061528 1077045802 /nfs/dbraw/zinc/04/58/02/1077045802.db2.gz IIEHSDQNKDWSHD-UHFFFAOYSA-N -1 2 421.855 2.690 20 0 HFADLM COC(=O)c1cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc(Cl)c1F ZINC000790425949 1078023348 /nfs/dbraw/zinc/02/33/48/1078023348.db2.gz YJFABFKSTQPROQ-UHFFFAOYSA-N -1 2 405.762 2.904 20 0 HFADLM CCOC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000788501681 1077183737 /nfs/dbraw/zinc/18/37/37/1077183737.db2.gz ZAEIPGDBNGVCPS-UHFFFAOYSA-N -1 2 402.428 2.854 20 0 HFADLM COC(=O)NCCc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])c(C)cc2C)s1 ZINC000788082908 1077054690 /nfs/dbraw/zinc/05/46/90/1077054690.db2.gz LFZUZNPHHYHIBV-UHFFFAOYSA-N -1 2 412.489 2.762 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(C)c(C)c(C(=O)[O-])c1 ZINC000788763780 1077280838 /nfs/dbraw/zinc/28/08/38/1077280838.db2.gz YXLFXNQWWALONS-UHFFFAOYSA-N -1 2 415.265 2.969 20 0 HFADLM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccc(-n3ccc(=O)cc3)nc2)c1Cl ZINC000790006379 1077901256 /nfs/dbraw/zinc/90/12/56/1077901256.db2.gz ZAWSKBXRRXNZDZ-UHFFFAOYSA-N -1 2 419.846 2.693 20 0 HFADLM O=C([O-])c1cc(S(=O)(=O)Nc2cccc(N3CCC3=O)c2)c(F)c(Cl)c1F ZINC000790351472 1078002123 /nfs/dbraw/zinc/00/21/23/1078002123.db2.gz VHTUHQQMSSCOSE-UHFFFAOYSA-N -1 2 416.789 2.854 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cccc(C(=O)[O-])c1C ZINC000788761553 1077279240 /nfs/dbraw/zinc/27/92/40/1077279240.db2.gz KTIKRKDQAGRCOM-UHFFFAOYSA-N -1 2 401.238 2.660 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(C(=O)[O-])c(F)cc1C ZINC000793426069 1078179029 /nfs/dbraw/zinc/17/90/29/1078179029.db2.gz AMJDNQXLRDZXKT-UHFFFAOYSA-N -1 2 419.228 2.799 20 0 HFADLM COC(=O)NCCc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C(=O)[O-])s1 ZINC000788055490 1077043609 /nfs/dbraw/zinc/04/36/09/1077043609.db2.gz SWDJHWIMKPUILL-UHFFFAOYSA-N -1 2 412.489 2.762 20 0 HFADLM CCNC(=O)Nc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)c1C ZINC000788488076 1077177592 /nfs/dbraw/zinc/17/75/92/1077177592.db2.gz DEPLHFKILINKBP-UHFFFAOYSA-N -1 2 413.402 2.914 20 0 HFADLM O=C([N-]OC[C@@H]1CCOC1)C1=NN(c2ccc(Cl)cc2C(F)(F)F)CC1=O ZINC000788592003 1077215508 /nfs/dbraw/zinc/21/55/08/1077215508.db2.gz MVXLMLLWTHAGHO-SECBINFHSA-N -1 2 405.760 2.948 20 0 HFADLM CCOC(=O)c1cc(COC)cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000793451825 1078175175 /nfs/dbraw/zinc/17/51/75/1078175175.db2.gz ISVNUSLVRASBDI-UHFFFAOYSA-N -1 2 411.407 2.648 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(C(=O)[O-])c(C)cc1F ZINC000788761475 1077279203 /nfs/dbraw/zinc/27/92/03/1077279203.db2.gz LJCKXGAPJFBDPC-UHFFFAOYSA-N -1 2 419.228 2.799 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000788761692 1077279869 /nfs/dbraw/zinc/27/98/69/1077279869.db2.gz NMESUOZOODVVOJ-UHFFFAOYSA-N -1 2 415.265 2.969 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1cc(C(=O)[O-])cc(F)c1C ZINC000788760725 1077279579 /nfs/dbraw/zinc/27/95/79/1077279579.db2.gz KBCUHDYURZIMIZ-UHFFFAOYSA-N -1 2 419.228 2.799 20 0 HFADLM Cc1cc(=O)[nH]c(C(C)(C)[NH2+]CC(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)n1 ZINC001170274711 1077926126 /nfs/dbraw/zinc/92/61/26/1077926126.db2.gz YLPZDTGHGHOOFN-IYBDPMFKSA-N -1 2 413.522 2.568 20 0 HFADLM Cc1cc(=O)[nH]c(C(C)(C)[NH2+]CC(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)cc2)n1 ZINC001170274710 1077926206 /nfs/dbraw/zinc/92/62/06/1077926206.db2.gz YLPZDTGHGHOOFN-HZPDHXFCSA-N -1 2 413.522 2.568 20 0 HFADLM O=C([O-])C1(NC(=O)Nc2cccc(S(=O)(=O)Nc3nccs3)c2)CCCCC1 ZINC000581407574 939777987 /nfs/dbraw/zinc/77/79/87/939777987.db2.gz SGRRZGNQEVPQGP-UHFFFAOYSA-N -1 2 424.504 2.853 20 0 HFADLM COCc1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(C)cc2F)cc(C(=O)OC)c1 ZINC000793453459 1078191765 /nfs/dbraw/zinc/19/17/65/1078191765.db2.gz QLNFRUMLSPRTMJ-UHFFFAOYSA-N -1 2 411.407 2.566 20 0 HFADLM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)c1F ZINC000788063073 1077047549 /nfs/dbraw/zinc/04/75/49/1077047549.db2.gz SCDPRZWMNPLIPQ-UHFFFAOYSA-N -1 2 421.855 2.690 20 0 HFADLM CCc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(Br)nc1OC ZINC000788762696 1077280454 /nfs/dbraw/zinc/28/04/54/1077280454.db2.gz QOHBONRSZBPXPD-UHFFFAOYSA-N -1 2 415.265 2.914 20 0 HFADLM Cc1c(Br)cc(NS(=O)(=O)c2cnn(CC3CC3)c2)cc1C(=O)[O-] ZINC000790072022 1077921935 /nfs/dbraw/zinc/92/19/35/1077921935.db2.gz VGZHFBZTNMRMKW-UHFFFAOYSA-N -1 2 414.281 2.863 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000788763553 1077280060 /nfs/dbraw/zinc/28/00/60/1077280060.db2.gz UWHQCFRBEIMVPQ-UHFFFAOYSA-N -1 2 401.238 2.660 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1C ZINC000788762769 1077280336 /nfs/dbraw/zinc/28/03/36/1077280336.db2.gz RLRHOFJRHYDIHW-UHFFFAOYSA-N -1 2 401.238 2.660 20 0 HFADLM Cc1onc(OC(F)F)c1NS(=O)(=O)c1ccc(OCCCC(=O)[O-])c(C)c1 ZINC000788132569 1077061670 /nfs/dbraw/zinc/06/16/70/1077061670.db2.gz QHZRTDBXGYPYIM-UHFFFAOYSA-N -1 2 420.390 2.937 20 0 HFADLM COc1nc(Br)ccc1NS(=O)(=O)c1ccc(C)c(C(=O)[O-])c1C ZINC000788759673 1077279352 /nfs/dbraw/zinc/27/93/52/1077279352.db2.gz FJZDGCOHUFJVEN-UHFFFAOYSA-N -1 2 415.265 2.969 20 0 HFADLM CC(C)(C)OC(=O)C[C@H]1C[C@@H](CNc2ccc([P@@](=O)([O-])O)cc2)OC(C)(C)O1 ZINC001170211261 1077908114 /nfs/dbraw/zinc/90/81/14/1077908114.db2.gz URMKGINYPDXZRR-CABCVRRESA-N -1 2 415.423 2.544 20 0 HFADLM CC(C)(C)OC(=O)C[C@H]1C[C@@H](CNc2ccc([P@](=O)([O-])O)cc2)OC(C)(C)O1 ZINC001170211261 1077908115 /nfs/dbraw/zinc/90/81/15/1077908115.db2.gz URMKGINYPDXZRR-CABCVRRESA-N -1 2 415.423 2.544 20 0 HFADLM