smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NC(=O)c1cc(Br)cc(Br)c1O)c1ccc(N2CCOCC2)cc1 ZINC001338860853 1066571652 /nfs/dbraw/zinc/57/16/52/1066571652.db2.gz IDPMJMXDIAACSE-GFCCVEGCSA-N 0 2 484.188 4.245 20 10 JICDLN O=C1CCc2cc(S(=O)(=O)Nc3nc(-c4ccc(Br)s4)cs3)ccc2N1 ZINC001318195052 1066952180 /nfs/dbraw/zinc/95/21/80/1066952180.db2.gz HPIHPYHZOFVJJA-UHFFFAOYSA-N 0 2 470.395 4.320 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccc(C)c4ncccc34)n2)cc1 ZINC001326502880 1066299869 /nfs/dbraw/zinc/29/98/69/1066299869.db2.gz OQEXLLBXLDYORG-UHFFFAOYSA-N 0 2 452.561 4.104 20 10 JICDLN CCOc1ccc(S(=O)(=O)Nc2nc(-c3ccc(CNC(C)=O)cc3)cs2)cc1OCC ZINC001338377559 1066550736 /nfs/dbraw/zinc/55/07/36/1066550736.db2.gz FGUZKSGHLKVGML-UHFFFAOYSA-N 0 2 475.592 4.044 20 10 JICDLN Cc1cc(-c2csc(NS(=O)(=O)c3cccc(C(N)=O)c3)n2)c(C)n1CCc1ccccc1 ZINC001321450905 1067134466 /nfs/dbraw/zinc/13/44/66/1067134466.db2.gz FQOOYPGMSDVEIV-UHFFFAOYSA-N 0 2 480.615 4.371 20 10 JICDLN CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cc(OC)c(O)cc1C(=O)OC ZINC001200298971 1068016747 /nfs/dbraw/zinc/01/67/47/1068016747.db2.gz UFAXYICBALXXPC-UHFFFAOYSA-N 0 2 451.541 4.075 20 10 JICDLN CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)c1 ZINC001318379622 1067034951 /nfs/dbraw/zinc/03/49/51/1067034951.db2.gz TUGNJYUBJDKEKP-UHFFFAOYSA-N 0 2 492.431 4.168 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccccc3Br)n2)cc1 ZINC001338377571 1066550894 /nfs/dbraw/zinc/55/08/94/1066550894.db2.gz FTVNFOWZTUOMGL-UHFFFAOYSA-N 0 2 466.382 4.010 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccc(Br)s3)n2)cc1 ZINC001318191311 1066949456 /nfs/dbraw/zinc/94/94/56/1066949456.db2.gz MNMYBYSXDOIONJ-UHFFFAOYSA-N 0 2 472.411 4.071 20 10 JICDLN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cc(Br)cc(Br)c1O ZINC001356533953 1067772549 /nfs/dbraw/zinc/77/25/49/1067772549.db2.gz ITSADFRSCXVKEM-UHFFFAOYSA-N 0 2 484.188 4.026 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3cc(C)cc4cccnc43)n2)cc1 ZINC001318212933 1066961754 /nfs/dbraw/zinc/96/17/54/1066961754.db2.gz MMJVUAFIFRFIKC-UHFFFAOYSA-N 0 2 452.561 4.104 20 10 JICDLN NC(=O)c1cccc(S(=O)(=O)Nc2nc(-c3ccc(OCc4ccccc4)cc3)cs2)c1 ZINC001318240368 1066979233 /nfs/dbraw/zinc/97/92/33/1066979233.db2.gz HMOPVSPFJSIWMU-UHFFFAOYSA-N 0 2 465.556 4.289 20 10 JICDLN CCCc1ccc(-c2nc(NS(=O)(=O)c3cccc(S(=O)(=O)N(C)C)c3)sc2C)cc1 ZINC001321452111 1067134106 /nfs/dbraw/zinc/13/41/06/1067134106.db2.gz NCCWKQIZNPFQPV-UHFFFAOYSA-N 0 2 479.649 4.122 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccccc3C(F)(F)F)n2)cc1 ZINC001318378448 1067034481 /nfs/dbraw/zinc/03/44/81/1067034481.db2.gz HRAWQUWUIVEAQC-UHFFFAOYSA-N 0 2 455.483 4.266 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)cc1 ZINC001321452051 1067134033 /nfs/dbraw/zinc/13/40/33/1067134033.db2.gz MKPVRZFNNUNZFX-UHFFFAOYSA-N 0 2 455.483 4.266 20 10 JICDLN Cc1cc(-c2csc(NS(=O)(=O)c3cccc(C(N)=O)c3)n2)c(C)n1-c1ccc(F)cc1 ZINC001318212947 1066961904 /nfs/dbraw/zinc/96/19/04/1066961904.db2.gz MRYWVMNZSAFDDP-UHFFFAOYSA-N 0 2 470.551 4.256 20 10 JICDLN O=C1CCc2cc(S(=O)(=O)Nc3nc(-c4cccc(Br)c4)cs3)ccc2N1 ZINC001338377638 1066550957 /nfs/dbraw/zinc/55/09/57/1066550957.db2.gz FVJIXMBPIHYOOA-UHFFFAOYSA-N 0 2 464.366 4.258 20 10 JICDLN O=C1CCc2cc(-c3csc(NS(=O)(=O)c4c(F)cccc4Br)n3)ccc2N1 ZINC001322674340 1067307724 /nfs/dbraw/zinc/30/77/24/1067307724.db2.gz HMYYTJMCIGTYRI-UHFFFAOYSA-N 0 2 482.356 4.397 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3cccc(Br)c3)n2)cc1 ZINC001318195475 1066952017 /nfs/dbraw/zinc/95/20/17/1066952017.db2.gz MYICDCWLOCQNLJ-UHFFFAOYSA-N 0 2 466.382 4.010 20 10 JICDLN COc1ccc(S(=O)(=O)Nc2nc(-c3ccc(CNC(C)=O)cc3)cs2)cc1Br ZINC001318378213 1067034304 /nfs/dbraw/zinc/03/43/04/1067034304.db2.gz DSTYFZVKGPPHAI-UHFFFAOYSA-N 0 2 496.408 4.018 20 10 JICDLN CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)c1 ZINC001325861914 1066272238 /nfs/dbraw/zinc/27/22/38/1066272238.db2.gz ZFGRMPMAWJVKKZ-UHFFFAOYSA-N 0 2 498.460 4.230 20 10 JICDLN O=C1CCc2cc(S(=O)(=O)Nc3nc(-c4ccc(OC(F)F)cc4)cs3)ccc2N1 ZINC001318189504 1066948817 /nfs/dbraw/zinc/94/88/17/1066948817.db2.gz MAGFZICOLXKYLJ-UHFFFAOYSA-N 0 2 451.476 4.097 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccc(NC(=O)C(C)(C)C)cc3)n2)cc1 ZINC001318196335 1066952649 /nfs/dbraw/zinc/95/26/49/1066952649.db2.gz SVHFQZBDGGZNED-UHFFFAOYSA-N 0 2 486.619 4.232 20 10 JICDLN COc1ccc(N2CCCN(C(=O)c3cc(Br)cc(Br)c3O)CC2)cc1 ZINC001338860857 1066571540 /nfs/dbraw/zinc/57/15/40/1066571540.db2.gz IHTPAFIQVYNECZ-UHFFFAOYSA-N 0 2 484.188 4.278 20 10 JICDLN O=C1CCc2cc(S(=O)(=O)Nc3nc(-c4sccc4Br)cs3)ccc2N1 ZINC001322377214 1067284101 /nfs/dbraw/zinc/28/41/01/1067284101.db2.gz OFLZNKDTMFKVRU-UHFFFAOYSA-N 0 2 470.395 4.320 20 10 JICDLN O=C1OCc2c1cccc2S(=O)(=O)Nc1nc(-c2ccc(Br)s2)cs1 ZINC001338378151 1066551576 /nfs/dbraw/zinc/55/15/76/1066551576.db2.gz PWBGBMRAPDRAKM-UHFFFAOYSA-N 0 2 457.352 4.105 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccc(Br)c(C)c3)n2)cc1 ZINC001318194509 1066951746 /nfs/dbraw/zinc/95/17/46/1066951746.db2.gz AOJXYELBKXGOAZ-UHFFFAOYSA-N 0 2 480.409 4.318 20 10 JICDLN CCOC(=O)COc1ccccc1-c1csc(NS(=O)(=O)c2cccc(C)c2F)n1 ZINC001200691187 1069297838 /nfs/dbraw/zinc/29/78/38/1069297838.db2.gz JOPVVZYCSZFFMB-UHFFFAOYSA-N 0 2 450.513 4.000 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccc(Br)cc3)n2)cc1 ZINC001338378103 1066551664 /nfs/dbraw/zinc/55/16/64/1066551664.db2.gz OAQWZQBZTCLEGK-UHFFFAOYSA-N 0 2 466.382 4.010 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3cccc4cc(C)cnc43)n2)cc1 ZINC001318380289 1067035186 /nfs/dbraw/zinc/03/51/86/1067035186.db2.gz ZSVPEDBYOYLWEA-UHFFFAOYSA-N 0 2 452.561 4.104 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3cc(Br)ccc3F)n2)cc1 ZINC001322377236 1067284060 /nfs/dbraw/zinc/28/40/60/1067284060.db2.gz PIYKGVPNGDBRJQ-UHFFFAOYSA-N 0 2 484.372 4.149 20 10 JICDLN CC1(C)Cc2cccc(S(=O)(=O)Nc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)c2O1 ZINC001321257189 1067105094 /nfs/dbraw/zinc/10/50/94/1067105094.db2.gz WRKRFFWQAJPZAW-UHFFFAOYSA-N 0 2 455.561 4.209 20 10 JICDLN C[C@H](NC(=O)c1cc(Br)cc(Br)c1O)c1ccc(N2CCOCC2)cc1 ZINC001338860855 1066571423 /nfs/dbraw/zinc/57/14/23/1066571423.db2.gz IDPMJMXDIAACSE-LBPRGKRZSA-N 0 2 484.188 4.245 20 10 JICDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3cc(Br)ccc3C)n2)cc1 ZINC001318213111 1066962625 /nfs/dbraw/zinc/96/26/25/1066962625.db2.gz SQIDBDVEHYIRKW-UHFFFAOYSA-N 0 2 480.409 4.318 20 10 JICDLN