smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H](NC(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)C(=O)[O-])cc1 ZINC000776650184 939096038 /nfs/dbraw/zinc/09/60/38/939096038.db2.gz CNNRKTKQJVHHPF-OAQYLSRUSA-N -1 0 408.454 3.667 20 10 HHCDRM COC(=O)Cc1sc([N-]S(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000071565006 968853352 /nfs/dbraw/zinc/85/33/52/968853352.db2.gz DRHABRXEXQIMFQ-UHFFFAOYSA-N -1 0 422.915 3.980 20 10 HHCDRM COCCn1c(C)c(C)c2cc(C(=O)Nc3cccc(-c4n[nH]c(=O)[n-]4)c3)ccc21 ZINC000552261993 1012271565 /nfs/dbraw/zinc/27/15/65/1012271565.db2.gz ZVICYFQMWIXFPU-UHFFFAOYSA-N -1 0 405.458 3.648 20 10 HHCDRM Cc1sc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)nc1-c1ccc(C)cc1 ZINC000906463563 1071995726 /nfs/dbraw/zinc/99/57/26/1071995726.db2.gz FCIWVDODVKGVEA-UHFFFAOYSA-N -1 0 415.496 3.673 20 10 HHCDRM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3nc(-c4ccc(C)cc4)cs3)ccc21 ZINC000302812229 971331653 /nfs/dbraw/zinc/33/16/53/971331653.db2.gz JHPGUJBRZGRETH-UHFFFAOYSA-N -1 0 413.524 3.828 20 10 HHCDRM O=C([O-])CN1C(=O)/C(=C/c2ccc(-c3cccc(Br)c3)o2)SC1=S ZINC000002897832 960475038 /nfs/dbraw/zinc/47/50/38/960475038.db2.gz SDIYUXPHUZQZOX-QPEQYQDCSA-N -1 0 424.297 3.995 20 10 HHCDRM CN1C(=O)/C(=C\c2cc(Br)c([O-])c(Br)c2)SC1=S ZINC000006574746 960928008 /nfs/dbraw/zinc/92/80/08/960928008.db2.gz YAPZIQCVCHLLCR-XBXARRHUSA-N -1 0 409.124 3.748 20 10 HHCDRM CN(Cc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000013313363 962385917 /nfs/dbraw/zinc/38/59/17/962385917.db2.gz RKSZHAUTPLBFCZ-UHFFFAOYSA-N -1 0 416.543 3.515 20 10 HHCDRM CCCOc1c(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cccc1OCC ZINC000013362924 962390782 /nfs/dbraw/zinc/39/07/82/962390782.db2.gz GKLQNTOGIBFUMQ-QINSGFPZSA-N -1 0 409.529 3.940 20 10 HHCDRM CCOc1ccc(-c2csc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000040945798 966517983 /nfs/dbraw/zinc/51/79/83/966517983.db2.gz NPUWVGYIPWKFRX-UHFFFAOYSA-N -1 0 405.457 3.918 20 10 HHCDRM CCOC(=O)c1cc(S(=O)(=O)[N-]c2nc(-c3ccc(F)c(C)c3)cs2)cn1C ZINC000760599258 1074148378 /nfs/dbraw/zinc/14/83/78/1074148378.db2.gz ANNRUBRSJNGNAH-UHFFFAOYSA-N -1 0 423.491 3.574 20 10 HHCDRM CCN(CC)c1ccc(CNC(=O)N[C@H](C(=O)[O-])c2cc(F)ccc2F)cc1F ZINC000797720318 939182250 /nfs/dbraw/zinc/18/22/50/939182250.db2.gz VQPRRZXSGJVSKH-SFHVURJKSA-N -1 0 409.408 3.575 20 10 HHCDRM Cc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc(C)c1OC(F)F ZINC000007166665 961045408 /nfs/dbraw/zinc/04/54/08/961045408.db2.gz USTGSKRFCHGUIQ-WQLSENKSSA-N -1 0 401.456 3.971 20 10 HHCDRM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3nc(-c4cccs4)cs3)ccc21 ZINC000007323629 961127783 /nfs/dbraw/zinc/12/77/83/961127783.db2.gz FBBYVPFHYBLIRH-UHFFFAOYSA-N -1 0 405.526 3.581 20 10 HHCDRM COC(=O)c1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(F)c(F)c3)cs2)cc1 ZINC000007323597 961128405 /nfs/dbraw/zinc/12/84/05/961128405.db2.gz SAZDGDAALQTDJF-UHFFFAOYSA-N -1 0 410.423 3.676 20 10 HHCDRM CCOC(=O)c1c(NC(=O)C[C@@](C)(C(=O)[O-])c2ccccc2)sc2c1CCC2 ZINC000013255669 962380023 /nfs/dbraw/zinc/38/00/23/962380023.db2.gz FSCGZGJYZXGUFX-OAQYLSRUSA-N -1 0 401.484 3.785 20 10 HHCDRM Cc1nn(-c2ccccc2)c(C)c1/C=C1\CCn2c1nc1cc(C(=O)[O-])ccc1c2=O ZINC000020987707 963409602 /nfs/dbraw/zinc/40/96/02/963409602.db2.gz SNKCNBJIOAOYFA-FOWTUZBSSA-N -1 0 412.449 3.842 20 10 HHCDRM CCOc1ccc(-c2csc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])n2)cc1 ZINC000040945620 966517823 /nfs/dbraw/zinc/51/78/23/966517823.db2.gz LXDSQPRBSWFEDL-UHFFFAOYSA-N -1 0 405.457 3.918 20 10 HHCDRM CN(C)c1ccc(CNC(=O)c2cccc([N-]S(=O)(=O)c3cccs3)c2)cc1 ZINC000044944932 967316076 /nfs/dbraw/zinc/31/60/76/967316076.db2.gz ZOVABJXWYNZGIK-UHFFFAOYSA-N -1 0 415.540 3.545 20 10 HHCDRM O=S(=O)([N-]c1cccc(N2CCCC2)c1)c1cc(Br)cnc1Cl ZINC000320844285 972685492 /nfs/dbraw/zinc/68/54/92/972685492.db2.gz SGNXRWUASXAYEQ-UHFFFAOYSA-N -1 0 416.728 3.899 20 10 HHCDRM CCS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2nc(-c3ccc(C)cc3)cs2)c1 ZINC000760305573 1072234409 /nfs/dbraw/zinc/23/44/09/1072234409.db2.gz SOMRHCNCSZLRCB-UHFFFAOYSA-N -1 0 422.553 3.713 20 10 HHCDRM COc1ccsc1S(=O)(=O)[N-]c1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1 ZINC000760311920 1072243915 /nfs/dbraw/zinc/24/39/15/1072243915.db2.gz WRXKEACXOHZNCH-UHFFFAOYSA-N -1 0 411.486 3.898 20 10 HHCDRM O=S(=O)([N-]c1ccc(-c2cn3ccsc3n2)cc1)c1cccc2nsnc21 ZINC000019108064 963349669 /nfs/dbraw/zinc/34/96/69/963349669.db2.gz ODZVNTVTMBGBRU-UHFFFAOYSA-N -1 0 413.509 3.868 20 10 HHCDRM O=S(=O)([N-]c1nc(-c2cccnc2)cs1)c1cccc(OC(F)(F)F)c1 ZINC000097098310 969090703 /nfs/dbraw/zinc/09/07/03/969090703.db2.gz YDOSXBIMEUUYIM-UHFFFAOYSA-N -1 0 401.391 3.905 20 10 HHCDRM COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(OC)c1 ZINC000209501236 970022009 /nfs/dbraw/zinc/02/20/09/970022009.db2.gz KPOXKWAMJQQADY-LZYBPNLTSA-N -1 0 401.465 3.808 20 10 HHCDRM CN(C)c1ccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)SC2=S)cc1 ZINC000212056675 970031492 /nfs/dbraw/zinc/03/14/92/970031492.db2.gz HGURCLSVRGTNDJ-YBEGLDIGSA-N -1 0 401.469 3.772 20 10 HHCDRM Cc1cc(C(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c(C)n1-c1cc(C)cc(C)c1 ZINC000237655169 970330435 /nfs/dbraw/zinc/33/04/35/970330435.db2.gz AJPZEJSNSGPULF-UHFFFAOYSA-N -1 0 419.481 3.778 20 10 HHCDRM Cc1c(Br)cc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(Cl)c1 ZINC000323001732 972705611 /nfs/dbraw/zinc/70/56/11/972705611.db2.gz DDLKGXYAMWSVCU-UHFFFAOYSA-N -1 0 420.668 3.616 20 10 HHCDRM O=C([O-])c1ccc2c(=O)n3c(nc2c1)/C(=C\c1c(C2CC2)nc2sccn12)CC3 ZINC000539197125 1007494595 /nfs/dbraw/zinc/49/45/95/1007494595.db2.gz MSDZARIQYIQXDE-BENRWUELSA-N -1 0 404.451 3.626 20 10 HHCDRM CCOCCOc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000590469762 1073822644 /nfs/dbraw/zinc/82/26/44/1073822644.db2.gz HHGFDBRUXJOJHT-UHFFFAOYSA-N -1 0 413.908 3.561 20 10 HHCDRM CCN(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1cc(C)c(Cl)c(C(=O)[O-])c1 ZINC000761242523 1075720778 /nfs/dbraw/zinc/72/07/78/1075720778.db2.gz WZWYAUPOJDHHPW-UHFFFAOYSA-N -1 0 410.923 3.623 20 10 HHCDRM O=C([O-])CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000002700489 960474992 /nfs/dbraw/zinc/47/49/92/960474992.db2.gz CLHFOCNNCZBREZ-MLPAPPSSSA-N -1 0 424.843 3.794 20 10 HHCDRM COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000016914948 963130491 /nfs/dbraw/zinc/13/04/91/963130491.db2.gz ODXDFXCXJHGKCM-LICLKQGHSA-N -1 0 415.492 3.873 20 10 HHCDRM CN(c1ccc(CNC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1)C1CCCCC1 ZINC000072043681 968954654 /nfs/dbraw/zinc/95/46/54/968954654.db2.gz BHHROZBXEVIOIS-UHFFFAOYSA-N -1 0 415.559 3.757 20 10 HHCDRM O=C1OCc2ccc(S(=O)(=O)[N-]c3nc(-c4ccc(Cl)cc4)cs3)cc21 ZINC000195533900 970496792 /nfs/dbraw/zinc/49/67/92/970496792.db2.gz DHVJXGMWLWSADV-UHFFFAOYSA-N -1 0 406.872 3.935 20 10 HHCDRM CC(C)c1nc(/C=C2/CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)c2ccccn21 ZINC000532151848 1006675029 /nfs/dbraw/zinc/67/50/29/1006675029.db2.gz HSUKXPSZHRFFAH-KAMYIIQDSA-N -1 0 400.438 3.810 20 10 HHCDRM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1O)C1CCCCC1 ZINC000013251342 962378804 /nfs/dbraw/zinc/37/88/04/962378804.db2.gz LOLPLMZQJOCJQK-UHFFFAOYSA-N -1 0 403.500 3.922 20 10 HHCDRM O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)s2)SC1=S ZINC000025682300 964334390 /nfs/dbraw/zinc/33/43/90/964334390.db2.gz PGRBAEXONUWPGG-NTUHNPAUSA-N -1 0 406.466 3.609 20 10 HHCDRM O=C(Nc1ccccc1[N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000032098144 966193940 /nfs/dbraw/zinc/19/39/40/966193940.db2.gz FJXOZOHNPZZESF-UHFFFAOYSA-N -1 0 410.480 3.744 20 10 HHCDRM CCOc1ccc([N-]S(=O)(=O)c2cccc3nsnc32)c(C(F)(F)F)c1 ZINC000064375171 967160032 /nfs/dbraw/zinc/16/00/32/967160032.db2.gz NBLRSQDAXMWOFF-UHFFFAOYSA-N -1 0 403.407 3.910 20 10 HHCDRM O=S(=O)([N-]c1ccccc1OCc1cscn1)c1cccc2nsnc21 ZINC000523376161 1011854494 /nfs/dbraw/zinc/85/44/94/1011854494.db2.gz JMUDLVDKJWNOLV-UHFFFAOYSA-N -1 0 404.498 3.528 20 10 HHCDRM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2nc3c(s2)COc2ccccc2-3)c1 ZINC000913072958 1072324962 /nfs/dbraw/zinc/32/49/62/1072324962.db2.gz GGMFIWKTBRIJNY-UHFFFAOYSA-N -1 0 416.480 3.598 20 10 HHCDRM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2nc(-c3ccc(F)cc3)cs2)c1 ZINC000913072247 1072322807 /nfs/dbraw/zinc/32/28/07/1072322807.db2.gz KTYKNJIUYJHKRF-UHFFFAOYSA-N -1 0 406.460 3.845 20 10 HHCDRM CCOC(=O)c1cc(S(=O)(=O)[N-]c2nc(-c3ccc(C)cc3)c(C)s2)cn1C ZINC000760599441 1074151098 /nfs/dbraw/zinc/15/10/98/1074151098.db2.gz BPKNLCPJGPUZKU-UHFFFAOYSA-N -1 0 419.528 3.743 20 10 HHCDRM O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1O)N1CCc2ccsc2C1 ZINC000761047399 1075260074 /nfs/dbraw/zinc/26/00/74/1075260074.db2.gz VSIFJQLGUBWNJZ-UHFFFAOYSA-N -1 0 420.537 3.515 20 10 HHCDRM CCN(CC)c1ccc(CNC(=O)N[C@@H](C(=O)[O-])c2cc(F)ccc2F)cc1F ZINC000797720317 939182111 /nfs/dbraw/zinc/18/21/11/939182111.db2.gz VQPRRZXSGJVSKH-GOSISDBHSA-N -1 0 409.408 3.575 20 10 HHCDRM CC(=O)c1cccc(-n2c(C)cc(C=C3SC(=S)N(CC(=O)[O-])C3=O)c2C)c1 ZINC000007918944 961370959 /nfs/dbraw/zinc/37/09/59/961370959.db2.gz ZPUGBVMMKOJIKV-MFOYZWKCSA-N -1 0 414.508 3.583 20 10 HHCDRM COc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(OC)c1 ZINC000013058526 962361456 /nfs/dbraw/zinc/36/14/56/962361456.db2.gz KPOXKWAMJQQADY-PXNMLYILSA-N -1 0 401.465 3.808 20 10 HHCDRM CCCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1OCC ZINC000013343608 962387992 /nfs/dbraw/zinc/38/79/92/962387992.db2.gz SKAMZLLENKJSMX-VBKFSLOCSA-N -1 0 409.529 3.940 20 10 HHCDRM O=C(Nc1cccc([N-]S(=O)(=O)c2cccc3nsnc32)c1)c1cccs1 ZINC000024103305 963942652 /nfs/dbraw/zinc/94/26/52/963942652.db2.gz VZMALSDOXLBWAA-UHFFFAOYSA-N -1 0 416.509 3.806 20 10 HHCDRM O=C([O-])CN1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)s2)SC1=S ZINC000206109308 970007760 /nfs/dbraw/zinc/00/77/60/970007760.db2.gz PGRBAEXONUWPGG-QPEQYQDCSA-N -1 0 406.466 3.609 20 10 HHCDRM COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(OC)c1O ZINC000207577716 970014210 /nfs/dbraw/zinc/01/42/10/970014210.db2.gz FQLXQKPMKHHREZ-OVCLIPMQSA-N -1 0 417.464 3.513 20 10 HHCDRM COc1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1OCC(C)C ZINC000211652281 970029602 /nfs/dbraw/zinc/02/96/02/970029602.db2.gz IQKBIELDXHIWQN-MHWRWJLKSA-N -1 0 409.529 3.796 20 10 HHCDRM O=C([O-])CCCCCN1C(=O)/C(=C/c2cnn(Cc3ccccc3)c2)SC1=S ZINC000212602362 970035212 /nfs/dbraw/zinc/03/52/12/970035212.db2.gz BRYZVWFLELKACB-BOPFTXTBSA-N -1 0 415.540 3.778 20 10 HHCDRM O=C([O-])c1ccc2c(=O)n3c(nc2c1)/C(=C/c1c(C2CC2)nc2sccn12)CC3 ZINC000539197126 1007494501 /nfs/dbraw/zinc/49/45/01/1007494501.db2.gz MSDZARIQYIQXDE-ZRDIBKRKSA-N -1 0 404.451 3.626 20 10 HHCDRM CCS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2nc(-c3ccccc3C)cs2)c1 ZINC000760310864 1072233444 /nfs/dbraw/zinc/23/34/44/1072233444.db2.gz FWVRGOPBBPBSTM-UHFFFAOYSA-N -1 0 422.553 3.713 20 10 HHCDRM COc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000004341275 960582930 /nfs/dbraw/zinc/58/29/30/960582930.db2.gz NZXNQYIEJAEOGP-SXGWCWSVSA-N -1 0 401.465 3.808 20 10 HHCDRM COc1ccc(-c2nc(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)cs2)cc1 ZINC000013269117 962383006 /nfs/dbraw/zinc/38/30/06/962383006.db2.gz GOZILZTUHBBVBJ-ZROIWOOFSA-N -1 0 420.537 3.885 20 10 HHCDRM 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