smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(C(N)=O)cc3)ccc2Cl)CC1 ZINC000216871598 557160580 /nfs/dbraw/zinc/16/05/80/557160580.db2.gz WBIPOTUGWRHFJL-UHFFFAOYSA-N 0 0 436.921 1.627 40 70 IDIBRN Cc1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1 ZINC000216887375 557162049 /nfs/dbraw/zinc/16/20/49/557162049.db2.gz LYAYLSTYTHULRH-UHFFFAOYSA-N 0 0 431.558 1.881 40 70 IDIBRN CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000217392669 557168983 /nfs/dbraw/zinc/16/89/83/557168983.db2.gz OBNBHYQEYRONSE-XDWAVFMPSA-N 0 0 438.429 1.457 40 70 IDIBRN COC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000217802509 557174008 /nfs/dbraw/zinc/17/40/08/557174008.db2.gz GECBPMWPXOXFKH-CROMWVBPSA-N 0 0 437.452 1.182 40 70 IDIBRN COc1cccc(-c2noc(CNC(=O)CN(c3cccc(OC)c3)S(C)(=O)=O)n2)c1 ZINC000218254594 557185216 /nfs/dbraw/zinc/18/52/16/557185216.db2.gz ZFMRTFRTPJFAGE-UHFFFAOYSA-N 0 0 446.485 1.836 40 70 IDIBRN CN(c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)S(C)(=O)=O ZINC000218340424 557193856 /nfs/dbraw/zinc/19/38/56/557193856.db2.gz GDJJJRHPQMOPBS-UHFFFAOYSA-N 0 0 437.543 1.229 40 70 IDIBRN O=C(NCCCN1CCOCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000218438938 557199678 /nfs/dbraw/zinc/19/96/78/557199678.db2.gz GYSCWRFBBFKKSE-OAQYLSRUSA-N 0 0 445.541 1.481 40 70 IDIBRN CN(C)S(=O)(=O)N1CCC(C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000218565036 557207992 /nfs/dbraw/zinc/20/79/92/557207992.db2.gz ZVTHFYAEJMAUMX-UHFFFAOYSA-N 0 0 427.914 1.525 40 70 IDIBRN COc1ccc(-c2noc(CNC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)n2)cc1 ZINC000218772813 557215242 /nfs/dbraw/zinc/21/52/42/557215242.db2.gz OEIUFYMPANQFMS-UHFFFAOYSA-N 0 0 445.501 1.918 40 70 IDIBRN COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OC)cc1 ZINC000216786558 557153844 /nfs/dbraw/zinc/15/38/44/557153844.db2.gz HWDXNIGJAOVPOC-UHFFFAOYSA-N 0 0 447.557 1.612 40 70 IDIBRN COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216786060 557153908 /nfs/dbraw/zinc/15/39/08/557153908.db2.gz JLSGEHUIIDSWNA-UHFFFAOYSA-N 0 0 447.513 1.290 40 70 IDIBRN CNS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)ccc1N1CCN(C)CC1 ZINC000216791504 557154267 /nfs/dbraw/zinc/15/42/67/557154267.db2.gz HYBVNQKNHFLDBV-UHFFFAOYSA-N 0 0 446.529 1.385 40 70 IDIBRN CNS(=O)(=O)c1cc(C(=O)Nc2ccc(NC(C)=O)cc2)ccc1N1CCN(C)CC1 ZINC000216791933 557154641 /nfs/dbraw/zinc/15/46/41/557154641.db2.gz JUOFSSATJKAELP-UHFFFAOYSA-N 0 0 445.545 1.557 40 70 IDIBRN CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(N)=O)cc2)ccc1N1CCN(C)CC1 ZINC000216794819 557155258 /nfs/dbraw/zinc/15/52/58/557155258.db2.gz MOPKULLAXMOYMJ-UHFFFAOYSA-N 0 0 445.545 1.088 40 70 IDIBRN CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)c2)CC1 ZINC000216879142 557160729 /nfs/dbraw/zinc/16/07/29/557160729.db2.gz DGRVWEJZDBXVFP-UHFFFAOYSA-N 0 0 436.921 1.627 40 70 IDIBRN COc1cccc(-c2noc(CNC(=O)CN3C(=O)c4ccccc4S3(=O)=O)n2)c1 ZINC000218329562 557193144 /nfs/dbraw/zinc/19/31/44/557193144.db2.gz BXRJFXQLQZVVQW-UHFFFAOYSA-N 0 0 428.426 1.206 40 70 IDIBRN CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(N(C)S(C)(=O)=O)cc1 ZINC000218332750 557193495 /nfs/dbraw/zinc/19/34/95/557193495.db2.gz LYQHFYPQKQPORO-UHFFFAOYSA-N 0 0 437.543 1.536 40 70 IDIBRN COc1ccc(-c2noc(CNC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)n2)cc1 ZINC000218420891 557198293 /nfs/dbraw/zinc/19/82/93/557198293.db2.gz JMONTXGFRQORLB-UHFFFAOYSA-N 0 0 445.501 1.674 40 70 IDIBRN O=C(NCCN1CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000218438663 557199598 /nfs/dbraw/zinc/19/95/98/557199598.db2.gz WODMKUOZTMJRSP-FQEVSTJZSA-N 0 0 431.514 1.091 40 70 IDIBRN C[C@@H](C(=O)NCCCN1CCOCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000218492484 557203308 /nfs/dbraw/zinc/20/33/08/557203308.db2.gz OOUMXWWQQPHSRU-ZDUSSCGKSA-N 0 0 438.377 1.986 40 70 IDIBRN COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccc2c(c1)OCO2 ZINC000216788875 557154222 /nfs/dbraw/zinc/15/42/22/557154222.db2.gz ZYEZMZMNXAJNKN-UHFFFAOYSA-N 0 0 447.513 1.290 40 70 IDIBRN CNS(=O)(=O)c1cc(C(=O)NCCc2ccc(OC)cc2)ccc1N1CCN(C)CC1 ZINC000216789684 557154229 /nfs/dbraw/zinc/15/42/29/557154229.db2.gz LKDQBWYDADJAHM-UHFFFAOYSA-N 0 0 446.573 1.328 40 70 IDIBRN CNS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1N1CCN(C)CC1 ZINC000216792182 557154558 /nfs/dbraw/zinc/15/45/58/557154558.db2.gz XMWRKPLKLVXOIM-UHFFFAOYSA-N 0 0 446.529 1.005 40 70 IDIBRN COC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1C ZINC000216866821 557159595 /nfs/dbraw/zinc/15/95/95/557159595.db2.gz JHTUAWJJKWTTOW-UHFFFAOYSA-N 0 0 431.514 1.970 40 70 IDIBRN O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000217747202 557173697 /nfs/dbraw/zinc/17/36/97/557173697.db2.gz NLGHURMCHHOXBA-JZXOWHBKSA-N 0 0 438.459 1.444 40 70 IDIBRN COc1ccc(OC[C@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 ZINC000218352360 557194490 /nfs/dbraw/zinc/19/44/90/557194490.db2.gz WTXLIIJBWKFOOY-AWEZNQCLSA-N 0 0 436.486 1.774 40 70 IDIBRN CS(=O)(=O)N(CC(=O)NCc1nc(-c2ccccc2)no1)c1ccc2c(c1)OCO2 ZINC000218352550 557194680 /nfs/dbraw/zinc/19/46/80/557194680.db2.gz HTJLBZUKFNXCKK-UHFFFAOYSA-N 0 0 430.442 1.548 40 70 IDIBRN Cc1c(NS(C)(=O)=O)cccc1C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000218576899 557208296 /nfs/dbraw/zinc/20/82/96/557208296.db2.gz VXVUERKZMAJUBU-UHFFFAOYSA-N 0 0 437.543 1.820 40 70 IDIBRN C[C@@H](C(=O)NCCN(C)c1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000218647896 557212275 /nfs/dbraw/zinc/21/22/75/557212275.db2.gz UPBORBDYRLWXHD-INIZCTEOSA-N 0 0 433.530 1.865 40 70 IDIBRN CN1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccccc3)S(C)(=O)=O)cc2)CC1 ZINC000216806713 557156245 /nfs/dbraw/zinc/15/62/45/557156245.db2.gz ZQLWBSUBIUJXCH-UHFFFAOYSA-N 0 0 444.557 1.475 40 70 IDIBRN CCOC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)CC1 ZINC000216856443 557157703 /nfs/dbraw/zinc/15/77/03/557157703.db2.gz YAUMVAAUHRWBPV-UHFFFAOYSA-N 0 0 437.562 1.346 40 70 IDIBRN CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)CC1 ZINC000216862562 557158880 /nfs/dbraw/zinc/15/88/80/557158880.db2.gz JAXWCJFWOBMGAS-UHFFFAOYSA-N 0 0 437.562 1.346 40 70 IDIBRN COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c1 ZINC000216864023 557158940 /nfs/dbraw/zinc/15/89/40/557158940.db2.gz UWILIPMRMIYLDF-UHFFFAOYSA-N 0 0 431.514 1.970 40 70 IDIBRN CC(=O)Nc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1 ZINC000216885165 557161626 /nfs/dbraw/zinc/16/16/26/557161626.db2.gz AHCSASXQQWTMLJ-UHFFFAOYSA-N 0 0 430.530 1.975 40 70 IDIBRN CC(C)[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(=O)NCc1cccn1C ZINC000217682298 557172790 /nfs/dbraw/zinc/17/27/90/557172790.db2.gz SRCKMQOXVIGDOG-FVJLSDCUSA-N 0 0 425.533 1.657 40 70 IDIBRN COc1ccc2cnn(CC(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c(=O)c2c1OC ZINC000217987768 557175122 /nfs/dbraw/zinc/17/51/22/557175122.db2.gz SNDSMIGPHCWWCI-GOEBONIOSA-N 0 0 436.468 1.221 40 70 IDIBRN COc1ccc(-c2ccc(=O)n(CC(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)n2)cc1 ZINC000218090577 557176675 /nfs/dbraw/zinc/17/66/75/557176675.db2.gz WDSFJISVMMRFER-FUHWJXTLSA-N 0 0 432.480 1.727 40 70 IDIBRN COc1ccc(-c2noc(CNC(=O)CN(c3ccccc3F)S(C)(=O)=O)n2)cc1 ZINC000218263235 557185965 /nfs/dbraw/zinc/18/59/65/557185965.db2.gz UDPCLRIPFCPKQZ-UHFFFAOYSA-N 0 0 434.449 1.967 40 70 IDIBRN COc1cccc(-c2noc(CNC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)n2)c1 ZINC000218265346 557186084 /nfs/dbraw/zinc/18/60/84/557186084.db2.gz RBMLJBUSFFPVSK-UHFFFAOYSA-N 0 0 434.449 1.967 40 70 IDIBRN Cc1ccc(-c2noc(CN(C)C(=O)CN3C(=O)c4ccccc4S3(=O)=O)n2)cc1 ZINC000218330313 557193060 /nfs/dbraw/zinc/19/30/60/557193060.db2.gz BVNYPDGZNZAXCV-UHFFFAOYSA-N 0 0 426.454 1.848 40 70 IDIBRN Cc1cccc(-c2noc(CN(C)C(=O)CN3C(=O)c4ccccc4S3(=O)=O)n2)c1 ZINC000218330216 557193079 /nfs/dbraw/zinc/19/30/79/557193079.db2.gz RUBZSYCAEBVNII-UHFFFAOYSA-N 0 0 426.454 1.848 40 70 IDIBRN Cc1c(NS(C)(=O)=O)cccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000218576821 557208252 /nfs/dbraw/zinc/20/82/52/557208252.db2.gz RDCXPWRQDZGCII-UHFFFAOYSA-N 0 0 437.543 1.513 40 70 IDIBRN CN(Cc1ccc(OCC(=O)NCc2nc(-c3ccccc3)no2)cc1)S(C)(=O)=O ZINC000218763472 557214158 /nfs/dbraw/zinc/21/41/58/557214158.db2.gz OSGQPTYEIXGOIA-UHFFFAOYSA-N 0 0 430.486 1.823 40 70 IDIBRN COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1 ZINC000216783497 557153605 /nfs/dbraw/zinc/15/36/05/557153605.db2.gz ASISGERREITWMU-UHFFFAOYSA-N 0 0 447.557 1.612 40 70 IDIBRN COc1ccccc1CCCNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216867220 557159659 /nfs/dbraw/zinc/15/96/59/557159659.db2.gz UFTAUSLURDGXKQ-UHFFFAOYSA-N 0 0 431.558 1.994 40 70 IDIBRN CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)[C@@H]1CCCC[C@H]1O ZINC000216873193 557160600 /nfs/dbraw/zinc/16/06/00/557160600.db2.gz PWBDFKWCEQYLLF-IAGOWNOFSA-N 0 0 429.970 1.652 40 70 IDIBRN COC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000217802826 557173906 /nfs/dbraw/zinc/17/39/06/557173906.db2.gz MHVHYRDHICVICQ-QSNWEANLSA-N 0 0 441.415 1.013 40 70 IDIBRN COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000217802587 557173953 /nfs/dbraw/zinc/17/39/53/557173953.db2.gz GECBPMWPXOXFKH-GBPOLFSSSA-N 0 0 437.452 1.182 40 70 IDIBRN Cc1cccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccccc2)c1C ZINC000218310512 557192031 /nfs/dbraw/zinc/19/20/31/557192031.db2.gz JOEAVVBDGIFENB-UHFFFAOYSA-N 0 0 431.558 1.947 40 70 IDIBRN COc1ccc(OC[C@@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 ZINC000218352256 557194473 /nfs/dbraw/zinc/19/44/73/557194473.db2.gz WTXLIIJBWKFOOY-CQSZACIVSA-N 0 0 436.486 1.774 40 70 IDIBRN COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c(OC)c1OC ZINC000218416263 557197920 /nfs/dbraw/zinc/19/79/20/557197920.db2.gz BEKYVTYUVVTCRB-UHFFFAOYSA-N 0 0 437.518 1.642 40 70 IDIBRN CCN(Cc1nc(-c2cccs2)no1)C(=O)C1CCN(S(=O)(=O)N(C)C)CC1 ZINC000218565786 557207908 /nfs/dbraw/zinc/20/79/08/557207908.db2.gz CIAZUHCBPLMSTI-UHFFFAOYSA-N 0 0 427.552 1.665 40 70 IDIBRN CCS(=O)(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000218638267 557212100 /nfs/dbraw/zinc/21/21/00/557212100.db2.gz CPQCIOLQLDVYCU-UHFFFAOYSA-N 0 0 437.543 1.595 40 70 IDIBRN CN(Cc1ccc(OCC(=O)NCc2nc(-c3cccs3)no2)cc1)S(C)(=O)=O ZINC000218763669 557214361 /nfs/dbraw/zinc/21/43/61/557214361.db2.gz JQRZKQJYBHNMKF-UHFFFAOYSA-N 0 0 436.515 1.885 40 70 IDIBRN COc1cccc(-c2noc(CNC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)n2)c1 ZINC000218772690 557215228 /nfs/dbraw/zinc/21/52/28/557215228.db2.gz DGHYTYKMAICWEF-UHFFFAOYSA-N 0 0 445.501 1.918 40 70 IDIBRN Cc1cc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)ccc1NS(C)(=O)=O ZINC000218594138 568625859 /nfs/dbraw/zinc/62/58/59/568625859.db2.gz SBNYFRNFKFVXQE-UHFFFAOYSA-N 0 0 437.543 1.820 40 70 IDIBRN COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1OC ZINC000216866464 557159704 /nfs/dbraw/zinc/15/97/04/557159704.db2.gz IRXBAKDMPNVUAZ-UHFFFAOYSA-N 0 0 447.557 1.612 40 70 IDIBRN COC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1 ZINC000216882730 557161344 /nfs/dbraw/zinc/16/13/44/557161344.db2.gz XZELFCZDLQWMDF-UHFFFAOYSA-N 0 0 431.514 1.803 40 70 IDIBRN CC(C)[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)C(=O)NCCc1ccco1 ZINC000217859343 557174331 /nfs/dbraw/zinc/17/43/31/557174331.db2.gz WFWNXNCXCDXIDE-FVJLSDCUSA-N 0 0 426.517 1.954 40 70 IDIBRN COc1ccc(N2C[C@H](C(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)CC2=O)c(OC)c1 ZINC000217997855 557175174 /nfs/dbraw/zinc/17/51/74/557175174.db2.gz VGECYQHBVBLCSV-GVDBMIGSSA-N 0 0 437.496 1.864 40 70 IDIBRN COc1ccc(N(CC(=O)NCc2nc(-c3cccc(OC)c3)no2)S(C)(=O)=O)cc1 ZINC000218256285 557185521 /nfs/dbraw/zinc/18/55/21/557185521.db2.gz MVGRWMWUCVOKMS-UHFFFAOYSA-N 0 0 446.485 1.836 40 70 IDIBRN O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1nc(-c2ccccc2Cl)no1 ZINC000218329767 557193041 /nfs/dbraw/zinc/19/30/41/557193041.db2.gz OPDHTFANFFRPJF-UHFFFAOYSA-N 0 0 432.845 1.851 40 70 IDIBRN Cc1ccc(C(=O)NCc2nc(-c3ccccc3)no2)cc1S(=O)(=O)N1CCOCC1 ZINC000218522062 557205504 /nfs/dbraw/zinc/20/55/04/557205504.db2.gz QWNFDRGAOCHTPF-UHFFFAOYSA-N 0 0 442.497 1.996 40 70 IDIBRN 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