smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Br)c(S(=O)(=O)Nc2nncs2)cc1Cl ZINC000160569733 551582598 /nfs/dbraw/zinc/58/25/98/551582598.db2.gz GADGKWISKLUEFB-UHFFFAOYSA-N 0 2 384.664 2.763 20 70 GFIDLN CSc1nc2ncnc(N(C)Cc3nc(=O)c4sccc4[nH]3)c2s1 ZINC000160628161 551583313 /nfs/dbraw/zinc/58/33/13/551583313.db2.gz KNQDALBAGBMGPR-UHFFFAOYSA-N 0 2 376.492 2.743 20 70 GFIDLN COc1ccc(NS(=O)(=O)c2cc(F)c(Br)cc2F)cn1 ZINC000159927952 551573082 /nfs/dbraw/zinc/57/30/82/551573082.db2.gz ARVQZLGVNDQGIE-UHFFFAOYSA-N 0 2 379.182 2.932 20 70 GFIDLN CN(C)C(=O)c1cccc(S(=O)(=O)Nc2nnc(-c3ccsc3)s2)c1 ZINC000159926170 551573135 /nfs/dbraw/zinc/57/31/35/551573135.db2.gz GKBBCZHTDZXNFJ-UHFFFAOYSA-N 0 2 394.503 2.769 20 70 GFIDLN CCS(=O)(=O)c1cccc(S(=O)(=O)Nc2nc3ccccc3s2)c1 ZINC000159476310 551565716 /nfs/dbraw/zinc/56/57/16/551565716.db2.gz HXULHHOVEVKZQL-UHFFFAOYSA-N 0 2 382.488 2.891 20 70 GFIDLN CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)[nH]n1 ZINC000159881754 551572740 /nfs/dbraw/zinc/57/27/40/551572740.db2.gz KRZLIGOOMGEQDO-LBPRGKRZSA-N 0 2 385.511 2.659 20 70 GFIDLN CCCCn1ncc(NS(=O)(=O)c2cccc(S(=O)(=O)CC)c2)c1C ZINC000160174838 551576627 /nfs/dbraw/zinc/57/66/27/551576627.db2.gz YZSWKABFUZQOES-UHFFFAOYSA-N 0 2 385.511 2.586 20 70 GFIDLN Cc1[nH]c2ccc(Cl)cc2c1C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000160381691 551579897 /nfs/dbraw/zinc/57/98/97/551579897.db2.gz FSHQEHVUSPHYFF-UHFFFAOYSA-N 0 2 385.858 2.605 20 70 GFIDLN Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)cc1S(N)(=O)=O ZINC000161113143 551590161 /nfs/dbraw/zinc/59/01/61/551590161.db2.gz PZQKLGOOBGHNPT-UHFFFAOYSA-N 0 2 388.536 2.802 20 70 GFIDLN COc1cc(C)c(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1OC ZINC000160250312 551577605 /nfs/dbraw/zinc/57/76/05/551577605.db2.gz PXVANSYRMGYGIZ-UHFFFAOYSA-N 0 2 379.360 2.572 20 70 GFIDLN CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)cc1 ZINC000161106387 551590246 /nfs/dbraw/zinc/59/02/46/551590246.db2.gz ZRVBGNRQMUNSPQ-UHFFFAOYSA-N 0 2 388.536 2.755 20 70 GFIDLN CC(=O)NCCc1ccc(S(=O)(=O)Nc2cccc(OCCF)c2)s1 ZINC000161204147 551591274 /nfs/dbraw/zinc/59/12/74/551591274.db2.gz VBXPWEVXYJBCBM-UHFFFAOYSA-N 0 2 386.470 2.576 20 70 GFIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCO)cc2)s1 ZINC000161217957 551591749 /nfs/dbraw/zinc/59/17/49/551591749.db2.gz GKTLVKBPBWEUDR-UHFFFAOYSA-N 0 2 382.507 2.569 20 70 GFIDLN Cc1nn(C)c2ncc(S(=O)(=O)Nc3nnc(-c4ccsc4)s3)cc12 ZINC000159909430 551573216 /nfs/dbraw/zinc/57/32/16/551573216.db2.gz LNNZMNMDXDSFHP-UHFFFAOYSA-N 0 2 392.491 2.658 20 70 GFIDLN Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)Nc1nccc2sccc21 ZINC000160914156 551587502 /nfs/dbraw/zinc/58/75/02/551587502.db2.gz FTVVZJZWIUUNHT-UHFFFAOYSA-N 0 2 382.488 2.809 20 70 GFIDLN COc1ccsc1S(=O)(=O)Nc1ncn(Cc2ccc(Cl)cc2)n1 ZINC000159763227 551570254 /nfs/dbraw/zinc/57/02/54/551570254.db2.gz CUZAUCPFOTZLAK-UHFFFAOYSA-N 0 2 384.870 2.851 20 70 GFIDLN CC(=O)N1c2ccc(S(=O)(=O)Nc3nnc(C(F)F)s3)cc2C[C@H]1C ZINC000160488329 551581114 /nfs/dbraw/zinc/58/11/14/551581114.db2.gz WPWWIFDPQPJDMR-SSDOTTSWSA-N 0 2 388.421 2.574 20 70 GFIDLN CS(=O)(=O)Cc1cc(F)ccc1NS(=O)(=O)c1ccc(F)c(F)c1F ZINC000161049769 551589797 /nfs/dbraw/zinc/58/97/97/551589797.db2.gz SHRNXGWRTYPTSS-UHFFFAOYSA-N 0 2 397.371 2.588 20 70 GFIDLN Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2CS(C)(=O)=O)c(F)c1 ZINC000161054675 551589823 /nfs/dbraw/zinc/58/98/23/551589823.db2.gz ZNEUXTMVFTXEFL-UHFFFAOYSA-N 0 2 375.418 2.619 20 70 GFIDLN COc1cccc(Cc2nnc(NS(=O)(=O)c3c(C)noc3C)s2)c1 ZINC000160073416 551575294 /nfs/dbraw/zinc/57/52/94/551575294.db2.gz JRIOZXRKGFFBDZ-UHFFFAOYSA-N 0 2 380.451 2.543 20 70 GFIDLN CC(C)C[C@H](CO)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000161109908 551590365 /nfs/dbraw/zinc/59/03/65/551590365.db2.gz VACFOAPXWDDZTE-OAHLLOKOSA-N 0 2 382.507 2.686 20 70 GFIDLN C[C@H](C(=O)Nc1ccc(Br)cc1)[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161314152 551592842 /nfs/dbraw/zinc/59/28/42/551592842.db2.gz QOEIXWBQNIQRCR-CQSZACIVSA-N 0 2 389.297 2.993 20 70 GFIDLN CCc1nn(C)c(CC)c1S(=O)(=O)Nc1nc2ccc(OC)cc2s1 ZINC000159577051 551566997 /nfs/dbraw/zinc/56/69/97/551566997.db2.gz IXHSNCALBCHLNU-UHFFFAOYSA-N 0 2 380.495 2.964 20 70 GFIDLN CCCCn1ncc(NS(=O)(=O)c2ccc(S(=O)(=O)CC)cc2)c1C ZINC000160185425 551576889 /nfs/dbraw/zinc/57/68/89/551576889.db2.gz XCTVGYHAMSVEJU-UHFFFAOYSA-N 0 2 385.511 2.586 20 70 GFIDLN CN1C(=O)Cc2cc(S(=O)(=O)Nc3nnc(-c4ccsc4)s3)ccc21 ZINC000159922638 551573124 /nfs/dbraw/zinc/57/31/24/551573124.db2.gz FREDFOPWABTJDS-UHFFFAOYSA-N 0 2 392.487 2.586 20 70 GFIDLN Cc1cnc([C@@H](C)CNC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)s1 ZINC000159664273 551569274 /nfs/dbraw/zinc/56/92/74/551569274.db2.gz CZFAPMDIYXBPEE-VIFPVBQESA-N 0 2 377.495 2.695 20 70 GFIDLN CCC[C@H](C)c1cc(NS(=O)(=O)c2cccc(S(=O)(=O)CC)c2)[nH]n1 ZINC000159889726 551572586 /nfs/dbraw/zinc/57/25/86/551572586.db2.gz NAKGXDHZPLPMKV-LBPRGKRZSA-N 0 2 385.511 2.908 20 70 GFIDLN COC(=O)c1ncsc1S(=O)(=O)NCc1ccc(F)cc1C(F)(F)F ZINC000160842792 551585919 /nfs/dbraw/zinc/58/59/19/551585919.db2.gz GKWOYRGEGSUKDN-UHFFFAOYSA-N 0 2 398.359 2.566 20 70 GFIDLN Cc1ccc(F)c(S(=O)(=O)Nc2ccc(F)cc2CS(C)(=O)=O)c1 ZINC000161050170 551589808 /nfs/dbraw/zinc/58/98/08/551589808.db2.gz ZTRUUBUNZLCVRP-UHFFFAOYSA-N 0 2 375.418 2.619 20 70 GFIDLN Cc1cnc([C@H](C)CNC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)s1 ZINC000159664412 551569246 /nfs/dbraw/zinc/56/92/46/551569246.db2.gz CZFAPMDIYXBPEE-SECBINFHSA-N 0 2 377.495 2.695 20 70 GFIDLN CCCCc1cc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)[nH]n1 ZINC000159936483 551573051 /nfs/dbraw/zinc/57/30/51/551573051.db2.gz REZBXCQJWHDYQQ-UHFFFAOYSA-N 0 2 391.902 2.610 20 70 GFIDLN CS(=O)(=O)Cc1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)cc1F ZINC000161056202 551589678 /nfs/dbraw/zinc/58/96/78/551589678.db2.gz ZSIPAGNQKRRSCK-UHFFFAOYSA-N 0 2 395.836 2.964 20 70 GFIDLN COC(=O)c1c(F)cccc1S(=O)(=O)Nc1ccc(Br)cn1 ZINC000160901273 551587646 /nfs/dbraw/zinc/58/76/46/551587646.db2.gz CBUGWVOQFWIHSD-UHFFFAOYSA-N 0 2 389.202 2.571 20 70 GFIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CS(N)(=O)=O)cc2)s1 ZINC000161140095 551590890 /nfs/dbraw/zinc/59/08/90/551590890.db2.gz YZVJISHSYOFLEG-UHFFFAOYSA-N 0 2 388.536 2.635 20 70 GFIDLN Cc1cnn(-c2ccc(S(=O)(=O)Nc3nnc(C4CC4)s3)cc2F)c1 ZINC000161005096 551588682 /nfs/dbraw/zinc/58/86/82/551588682.db2.gz AOIDSEAFAZKFLJ-UHFFFAOYSA-N 0 2 379.442 2.850 20 70 GFIDLN COc1ccnc(NS(=O)(=O)c2cc(N(C)C)ccc2Br)c1 ZINC000159745115 551570585 /nfs/dbraw/zinc/57/05/85/551570585.db2.gz VXXIBNYBAHSMSP-UHFFFAOYSA-N 0 2 386.271 2.720 20 70 GFIDLN CCCCn1ncc(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)c1C ZINC000160184172 551576783 /nfs/dbraw/zinc/57/67/83/551576783.db2.gz KWASUZRPYIRFFX-UHFFFAOYSA-N 0 2 384.845 2.880 20 70 GFIDLN CCn1cc(S(=O)(=O)Nc2nnc(C(C)(C)c3ccccc3)s2)cn1 ZINC000160098412 551575086 /nfs/dbraw/zinc/57/50/86/551575086.db2.gz GDKAERDEJYKJQI-UHFFFAOYSA-N 0 2 377.495 2.881 20 70 GFIDLN CCCCn1ncc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)c1C ZINC000160147998 551576189 /nfs/dbraw/zinc/57/61/89/551576189.db2.gz ILCBMWIDKCOQMY-UHFFFAOYSA-N 0 2 385.511 2.504 20 70 GFIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)cc(S(N)(=O)=O)c2)s1 ZINC000161237295 551591660 /nfs/dbraw/zinc/59/16/60/551591660.db2.gz JKMUXJCOXZEXFI-UHFFFAOYSA-N 0 2 392.499 2.633 20 70 GFIDLN O=C(c1cc(Br)cc(Cl)c1O)N1CCC(Cn2ccnn2)CC1 ZINC000159508582 551566474 /nfs/dbraw/zinc/56/64/74/551566474.db2.gz MKTWIXCZTPTZDW-UHFFFAOYSA-N 0 2 399.676 2.952 20 70 GFIDLN CCc1nn(C)c(CC)c1S(=O)(=O)Nc1nnc(-c2ccsc2)s1 ZINC000159673003 551569356 /nfs/dbraw/zinc/56/93/56/551569356.db2.gz ULTNSWOLJLKMBH-UHFFFAOYSA-N 0 2 383.524 2.926 20 70 GFIDLN CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc(F)c(S(C)(=O)=O)c2)[nH]n1 ZINC000159888378 551572650 /nfs/dbraw/zinc/57/26/50/551572650.db2.gz JHWUGPOIARZPIT-JTQLQIEISA-N 0 2 389.474 2.657 20 70 GFIDLN CC(C)c1cc(NS(=O)(=O)c2cccc(I)c2)[nH]n1 ZINC000160640694 551583776 /nfs/dbraw/zinc/58/37/76/551583776.db2.gz MEWKKTXCWOPDRT-UHFFFAOYSA-N 0 2 391.234 2.939 20 70 GFIDLN O=C1Cc2cc(S(=O)(=O)Nc3nnc(-c4ccsc4)s3)ccc2N1 ZINC000159912061 551573131 /nfs/dbraw/zinc/57/31/31/551573131.db2.gz BVSKJJRKWKUITL-UHFFFAOYSA-N 0 2 378.460 2.562 20 70 GFIDLN CS(=O)(=O)Cc1cc(F)ccc1NS(=O)(=O)c1c(F)cc(F)cc1F ZINC000161053085 551589750 /nfs/dbraw/zinc/58/97/50/551589750.db2.gz LCSZVRPHAQYWBH-UHFFFAOYSA-N 0 2 397.371 2.588 20 70 GFIDLN CN(C)c1ccc(NS(=O)(=O)c2cc(N(C)C)ccc2Br)nc1 ZINC000159614775 551568064 /nfs/dbraw/zinc/56/80/64/551568064.db2.gz LOZPVXYXQUEDLU-UHFFFAOYSA-N 0 2 399.314 2.777 20 70 GFIDLN CC(C)Cc1ccc(CCC(=O)Nc2nnc(NS(C)(=O)=O)s2)cc1 ZINC000160381400 551579799 /nfs/dbraw/zinc/57/97/99/551579799.db2.gz MNOONSMNEKUSHQ-UHFFFAOYSA-N 0 2 382.511 2.679 20 70 GFIDLN CS(=O)(=O)Nc1nnc(NC(=O)c2ccc(CCC(F)(F)F)cc2)s1 ZINC000160381281 551580067 /nfs/dbraw/zinc/58/00/67/551580067.db2.gz OTJJJFWNMVJZPR-UHFFFAOYSA-N 0 2 394.400 2.657 20 70 GFIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(CS(N)(=O)=O)c2)s1 ZINC000161291184 551592860 /nfs/dbraw/zinc/59/28/60/551592860.db2.gz IVIILGXQDHUOFJ-UHFFFAOYSA-N 0 2 388.536 2.635 20 70 GFIDLN Cc1cc(S(=O)(=O)Nc2ccc(N3CCOCC3)cn2)c(Cl)cc1F ZINC000159658939 551568561 /nfs/dbraw/zinc/56/85/61/551568561.db2.gz MZTLHKOJGKMIQA-UHFFFAOYSA-N 0 2 385.848 2.820 20 70 GFIDLN COc1ccsc1S(=O)(=O)Nc1ccc(OCc2nccn2C)cc1 ZINC000159638651 551568704 /nfs/dbraw/zinc/56/87/04/551568704.db2.gz WHRDEZSIEFDJCN-UHFFFAOYSA-N 0 2 379.463 2.870 20 70 GFIDLN Cc1cc(S(=O)(=O)Nc2ccc(F)cc2CS(C)(=O)=O)c(F)cc1F ZINC000161057491 551589464 /nfs/dbraw/zinc/58/94/64/551589464.db2.gz HDCIARCFHAYMCE-UHFFFAOYSA-N 0 2 393.408 2.758 20 70 GFIDLN CS(=O)(=O)Cc1cc(F)ccc1NS(=O)(=O)c1cc(F)c(F)cc1F ZINC000161052556 551589785 /nfs/dbraw/zinc/58/97/85/551589785.db2.gz BEEFUGKVDWARPV-UHFFFAOYSA-N 0 2 397.371 2.588 20 70 GFIDLN CCc1cc(NS(=O)(=O)c2cc(N(C)C)ccc2Br)n(C)n1 ZINC000159615572 551567863 /nfs/dbraw/zinc/56/78/63/551567863.db2.gz LZYQPVQWSJILGK-UHFFFAOYSA-N 0 2 387.303 2.612 20 70 GFIDLN CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1 ZINC000160267642 551578388 /nfs/dbraw/zinc/57/83/88/551578388.db2.gz DBWBOLOFTFPYBA-UHFFFAOYSA-N 0 2 376.360 2.595 20 70 GFIDLN COc1ncccc1NS(=O)(=O)c1cc(F)c(Br)cc1F ZINC000160055780 551574772 /nfs/dbraw/zinc/57/47/72/551574772.db2.gz LMYBHSDDRNQOMW-UHFFFAOYSA-N 0 2 379.182 2.932 20 70 GFIDLN CS(=O)(=O)Nc1nnc(NC(=O)CCc2cc(Cl)cc(Cl)c2)s1 ZINC000160250451 551577759 /nfs/dbraw/zinc/57/77/59/551577759.db2.gz DPBORNXBDUCMFX-UHFFFAOYSA-N 0 2 395.293 2.788 20 70 GFIDLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(F)F)s2)cc1Cl ZINC000160464405 551581260 /nfs/dbraw/zinc/58/12/60/551581260.db2.gz QMOKYADUJPYUSO-UHFFFAOYSA-N 0 2 382.801 2.888 20 70 GFIDLN CCc1nn(C)c(CC)c1S(=O)(=O)Nc1nc(-c2ccccc2)ns1 ZINC000159616845 551568070 /nfs/dbraw/zinc/56/80/70/551568070.db2.gz MKBZRARWGDNBAV-UHFFFAOYSA-N 0 2 377.495 2.864 20 70 GFIDLN CCCCn1ncc(NS(=O)(=O)c2ccc(CCNC(C)=O)s2)c1C ZINC000160181606 551576747 /nfs/dbraw/zinc/57/67/47/551576747.db2.gz BWXKYTMZSHSGPF-UHFFFAOYSA-N 0 2 384.527 2.533 20 70 GFIDLN CC(C)(C)c1nnc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)s1 ZINC000159802188 551571106 /nfs/dbraw/zinc/57/11/06/551571106.db2.gz IEOHRFDJRDAVSZ-UHFFFAOYSA-N 0 2 380.495 2.866 20 70 GFIDLN CS(=O)(=O)Cc1cc(F)ccc1NS(=O)(=O)c1cccc(Cl)c1F ZINC000161053209 551589566 /nfs/dbraw/zinc/58/95/66/551589566.db2.gz UVFASMTXCGQTLN-UHFFFAOYSA-N 0 2 395.836 2.964 20 70 GFIDLN CNC(=O)COc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)cc1 ZINC000161367588 551594083 /nfs/dbraw/zinc/59/40/83/551594083.db2.gz WUUPQGOZNLGIFK-UHFFFAOYSA-N 0 2 382.507 2.971 20 70 GFIDLN NC(=O)c1ccc(NS(=O)(=O)c2cc(F)c(Br)cc2F)cc1 ZINC000159911990 551573242 /nfs/dbraw/zinc/57/32/42/551573242.db2.gz GEQTVPRAAVJERC-UHFFFAOYSA-N 0 2 391.193 2.627 20 70 GFIDLN CCCc1cc(NS(=O)(=O)c2cc(N(C)C)ccc2Br)[nH]n1 ZINC000159664728 551568985 /nfs/dbraw/zinc/56/89/85/551568985.db2.gz RWOJZRZSEABKKS-UHFFFAOYSA-N 0 2 387.303 2.992 20 70 GFIDLN Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1nnc(-c2ccsc2)s1 ZINC000159903462 551572615 /nfs/dbraw/zinc/57/26/15/551572615.db2.gz LQMXWCCSIMGTHL-UHFFFAOYSA-N 0 2 375.888 2.763 20 70 GFIDLN 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