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)c1[O-])c1ccc(N2CCOCC2)cc1 ZINC001338860853 1066571644 /nfs/dbraw/zinc/57/16/44/1066571644.db2.gz IDPMJMXDIAACSE-GFCCVEGCSA-N -1 0 484.188 4.245 20 10 JICDRM O=C1CCc2cc(S(=O)(=O)[N-]c3nc(-c4ccc(Br)s4)cs3)ccc2N1 ZINC001318195052 1066952168 /nfs/dbraw/zinc/95/21/68/1066952168.db2.gz HPIHPYHZOFVJJA-UHFFFAOYSA-N -1 0 470.395 4.320 20 10 JICDRM CS[C@H](C(N)=O)c1cccc(C(=O)c2ccccc2)c1[N-]S(=O)(=O)c1cccc(C)c1F ZINC001200798795 1067176913 /nfs/dbraw/zinc/17/69/13/1067176913.db2.gz PHUWLBTYACEBDQ-QFIPXVFZSA-N -1 0 472.563 4.055 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(C)c4ncccc34)n2)cc1 ZINC001326502880 1066299843 /nfs/dbraw/zinc/29/98/43/1066299843.db2.gz OQEXLLBXLDYORG-UHFFFAOYSA-N -1 0 452.561 4.104 20 10 JICDRM CCOc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(CNC(C)=O)cc3)cs2)cc1OCC ZINC001338377559 1066550718 /nfs/dbraw/zinc/55/07/18/1066550718.db2.gz FGUZKSGHLKVGML-UHFFFAOYSA-N -1 0 475.592 4.044 20 10 JICDRM Cc1cc(-c2csc([N-]S(=O)(=O)c3cccc(C(N)=O)c3)n2)c(C)n1CCc1ccccc1 ZINC001321450905 1067134437 /nfs/dbraw/zinc/13/44/37/1067134437.db2.gz FQOOYPGMSDVEIV-UHFFFAOYSA-N -1 0 480.615 4.371 20 10 JICDRM CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1cc(OC)c(O)cc1C(=O)OC ZINC001200298971 1068016731 /nfs/dbraw/zinc/01/67/31/1068016731.db2.gz UFAXYICBALXXPC-UHFFFAOYSA-N -1 0 451.541 4.075 20 10 JICDRM O=C([O-])Cc1cccc(C(=O)c2ccc(Br)cc2)c1NC(=S)NCc1ccco1 ZINC001200568338 1068909508 /nfs/dbraw/zinc/90/95/08/1068909508.db2.gz ZRQJYJWWRBTEAZ-UHFFFAOYSA-N -1 0 473.348 4.387 20 10 JICDRM CN(C)S(=O)(=O)c1cccc(S(=O)(=O)[N-]c2nc(-c3cc(Cl)ccc3Cl)cs2)c1 ZINC001318379622 1067034933 /nfs/dbraw/zinc/03/49/33/1067034933.db2.gz TUGNJYUBJDKEKP-UHFFFAOYSA-N -1 0 492.431 4.168 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3ccccc3Br)n2)cc1 ZINC001338377571 1066550885 /nfs/dbraw/zinc/55/08/85/1066550885.db2.gz FTVNFOWZTUOMGL-UHFFFAOYSA-N -1 0 466.382 4.010 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(Br)s3)n2)cc1 ZINC001318191311 1066949442 /nfs/dbraw/zinc/94/94/42/1066949442.db2.gz MNMYBYSXDOIONJ-UHFFFAOYSA-N -1 0 472.411 4.071 20 10 JICDRM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cc(Br)cc(Br)c1[O-] ZINC001356533953 1067772538 /nfs/dbraw/zinc/77/25/38/1067772538.db2.gz ITSADFRSCXVKEM-UHFFFAOYSA-N -1 0 484.188 4.026 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3cc(C)cc4cccnc43)n2)cc1 ZINC001318212933 1066961732 /nfs/dbraw/zinc/96/17/32/1066961732.db2.gz MMJVUAFIFRFIKC-UHFFFAOYSA-N -1 0 452.561 4.104 20 10 JICDRM COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cccc(C)c4F)cc3)CC2)cc1 ZINC001200797744 1067169657 /nfs/dbraw/zinc/16/96/57/1067169657.db2.gz DOCOXTKHXPMKIT-UHFFFAOYSA-N -1 0 455.555 4.270 20 10 JICDRM NC(=O)c1cccc(S(=O)(=O)[N-]c2nc(-c3ccc(OCc4ccccc4)cc3)cs2)c1 ZINC001318240368 1066979221 /nfs/dbraw/zinc/97/92/21/1066979221.db2.gz HMOPVSPFJSIWMU-UHFFFAOYSA-N -1 0 465.556 4.289 20 10 JICDRM CCCc1ccc(-c2nc([N-]S(=O)(=O)c3cccc(S(=O)(=O)N(C)C)c3)sc2C)cc1 ZINC001321452111 1067134071 /nfs/dbraw/zinc/13/40/71/1067134071.db2.gz NCCWKQIZNPFQPV-UHFFFAOYSA-N -1 0 479.649 4.122 20 10 JICDRM COC(=O)N1CCCN(Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)c(C)oc32)CC1 ZINC001338222416 1066538674 /nfs/dbraw/zinc/53/86/74/1066538674.db2.gz QMXQLDHXAROUSC-UHFFFAOYSA-N -1 0 456.926 4.402 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3ccccc3C(F)(F)F)n2)cc1 ZINC001318378448 1067034467 /nfs/dbraw/zinc/03/44/67/1067034467.db2.gz HRAWQUWUIVEAQC-UHFFFAOYSA-N -1 0 455.483 4.266 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)cc1 ZINC001321452051 1067134015 /nfs/dbraw/zinc/13/40/15/1067134015.db2.gz MKPVRZFNNUNZFX-UHFFFAOYSA-N -1 0 455.483 4.266 20 10 JICDRM COc1cc(S(=O)(=O)[N-]c2ccc(Br)cc2C(=O)c2ccccn2)ccc1F ZINC001200550729 1068871399 /nfs/dbraw/zinc/87/13/99/1068871399.db2.gz DMJYKEDBBVPLKE-UHFFFAOYSA-N -1 0 465.300 4.024 20 10 JICDRM Cc1cc(-c2csc([N-]S(=O)(=O)c3cccc(C(N)=O)c3)n2)c(C)n1-c1ccc(F)cc1 ZINC001318212947 1066961895 /nfs/dbraw/zinc/96/18/95/1066961895.db2.gz MRYWVMNZSAFDDP-UHFFFAOYSA-N -1 0 470.551 4.256 20 10 JICDRM COc1cccc(CNC(=S)Nc2c(CC(=O)[O-])cccc2C(=O)c2ccccc2)c1OC ZINC001200517872 1068807158 /nfs/dbraw/zinc/80/71/58/1068807158.db2.gz MADKZFDJVHWYDP-UHFFFAOYSA-N -1 0 464.543 4.049 20 10 JICDRM O=C1CCc2cc(S(=O)(=O)[N-]c3nc(-c4cccc(Br)c4)cs3)ccc2N1 ZINC001338377638 1066550946 /nfs/dbraw/zinc/55/09/46/1066550946.db2.gz FVJIXMBPIHYOOA-UHFFFAOYSA-N -1 0 464.366 4.258 20 10 JICDRM O=C1CCc2cc(-c3csc([N-]S(=O)(=O)c4c(F)cccc4Br)n3)ccc2N1 ZINC001322674340 1067307710 /nfs/dbraw/zinc/30/77/10/1067307710.db2.gz HMYYTJMCIGTYRI-UHFFFAOYSA-N -1 0 482.356 4.397 20 10 JICDRM CCOc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]C(=O)c1cc(-n2c(C)ccc2C)ccc1Cl ZINC001323315695 1067317671 /nfs/dbraw/zinc/31/76/71/1067317671.db2.gz ZNTVCGXUHBJCHV-UHFFFAOYSA-N -1 0 489.981 4.223 20 10 JICDRM Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000003347956 194294309 /nfs/dbraw/zinc/29/43/09/194294309.db2.gz UGOASMYNJGDLPR-UHFFFAOYSA-N -1 0 469.419 4.404 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3cccc(Br)c3)n2)cc1 ZINC001318195475 1066952007 /nfs/dbraw/zinc/95/20/07/1066952007.db2.gz MYICDCWLOCQNLJ-UHFFFAOYSA-N -1 0 466.382 4.010 20 10 JICDRM COc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(CNC(C)=O)cc3)cs2)cc1Br ZINC001318378213 1067034295 /nfs/dbraw/zinc/03/42/95/1067034295.db2.gz DSTYFZVKGPPHAI-UHFFFAOYSA-N -1 0 496.408 4.018 20 10 JICDRM CS[C@@H](C(N)=O)c1cccc(C(=O)c2ccccc2)c1[N-]S(=O)(=O)c1cccc(C)c1F ZINC001200798791 1067176610 /nfs/dbraw/zinc/17/66/10/1067176610.db2.gz PHUWLBTYACEBDQ-JOCHJYFZSA-N -1 0 472.563 4.055 20 10 JICDRM O=C([O-])c1ccc(-n2c(/C=C/c3ccc(N4CCOCC4)cc3)nc3ccccc3c2=O)cc1 ZINC000009364863 562955907 /nfs/dbraw/zinc/95/59/07/562955907.db2.gz QBXHJPLBFDLMJW-VGOFMYFVSA-N -1 0 453.498 4.091 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(OC(C)C)c(C)c3)n2)cc1 ZINC001318191276 1066949240 /nfs/dbraw/zinc/94/92/40/1066949240.db2.gz LGNUYXXYBAZFTJ-UHFFFAOYSA-N -1 0 459.593 4.343 20 10 JICDRM CN1CCN(c2ccc(/C=C\c3nc4ccccc4c(=O)n3-c3ccc(C(=O)[O-])cc3)cc2F)CC1 ZINC001319160294 1067068881 /nfs/dbraw/zinc/06/88/81/1067068881.db2.gz CXKLBZNNLADLNH-QPEQYQDCSA-N -1 0 484.531 4.145 20 10 JICDRM Cc1cc(C([O-])=CS(=O)(=O)Cc2ccc(C(=O)N3CCCC3)cc2)c(C)n1-c1ccccc1 ZINC001337286787 1066471428 /nfs/dbraw/zinc/47/14/28/1066471428.db2.gz ORXHFTWGBWIKLS-UHFFFAOYSA-N -1 0 464.587 4.128 20 10 JICDRM CN(C)S(=O)(=O)c1cccc(S(=O)(=O)[N-]c2nc(-c3cc(Cl)sc3Cl)cs2)c1 ZINC001325861914 1066272219 /nfs/dbraw/zinc/27/22/19/1066272219.db2.gz ZFGRMPMAWJVKKZ-UHFFFAOYSA-N -1 0 498.460 4.230 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3csc(-c4ccccc4)n3)n2)cc1 ZINC001326935462 1066307295 /nfs/dbraw/zinc/30/72/95/1066307295.db2.gz ZETZTIBJWMRYMR-UHFFFAOYSA-N -1 0 470.601 4.371 20 10 JICDRM O=C1CCc2cc(S(=O)(=O)[N-]c3nc(-c4ccc(OC(F)F)cc4)cs3)ccc2N1 ZINC001318189504 1066948807 /nfs/dbraw/zinc/94/88/07/1066948807.db2.gz MAGFZICOLXKYLJ-UHFFFAOYSA-N -1 0 451.476 4.097 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(NC(=O)C(C)(C)C)cc3)n2)cc1 ZINC001318196335 1066952638 /nfs/dbraw/zinc/95/26/38/1066952638.db2.gz SVHFQZBDGGZNED-UHFFFAOYSA-N -1 0 486.619 4.232 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(OCC(F)(F)F)cc3)n2)cc1 ZINC001318378715 1067034154 /nfs/dbraw/zinc/03/41/54/1067034154.db2.gz LMWGHJPGRMRCOU-UHFFFAOYSA-N -1 0 485.509 4.188 20 10 JICDRM COc1ccc(N2CCCN(C(=O)c3cc(Br)cc(Br)c3[O-])CC2)cc1 ZINC001338860857 1066571530 /nfs/dbraw/zinc/57/15/30/1066571530.db2.gz IHTPAFIQVYNECZ-UHFFFAOYSA-N -1 0 484.188 4.278 20 10 JICDRM O=C1CCc2cc(S(=O)(=O)[N-]c3nc(-c4sccc4Br)cs3)ccc2N1 ZINC001322377214 1067284094 /nfs/dbraw/zinc/28/40/94/1067284094.db2.gz OFLZNKDTMFKVRU-UHFFFAOYSA-N -1 0 470.395 4.320 20 10 JICDRM O=C1OCc2c1cccc2S(=O)(=O)[N-]c1nc(-c2ccc(Br)s2)cs1 ZINC001338378151 1066551562 /nfs/dbraw/zinc/55/15/62/1066551562.db2.gz PWBGBMRAPDRAKM-UHFFFAOYSA-N -1 0 457.352 4.105 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(Br)c(C)c3)n2)cc1 ZINC001318194509 1066951730 /nfs/dbraw/zinc/95/17/30/1066951730.db2.gz AOJXYELBKXGOAZ-UHFFFAOYSA-N -1 0 480.409 4.318 20 10 JICDRM CCOC(=O)COc1ccccc1-c1csc([N-]S(=O)(=O)c2cccc(C)c2F)n1 ZINC001200691187 1069297829 /nfs/dbraw/zinc/29/78/29/1069297829.db2.gz JOPVVZYCSZFFMB-UHFFFAOYSA-N -1 0 450.513 4.000 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(Br)cc3)n2)cc1 ZINC001338378103 1066551655 /nfs/dbraw/zinc/55/16/55/1066551655.db2.gz OAQWZQBZTCLEGK-UHFFFAOYSA-N -1 0 466.382 4.010 20 10 JICDRM COc1ccc(CCNC(=S)Nc2c(CC(=O)[O-])cccc2C(=O)c2ccccc2)cc1OC ZINC001200079526 1067555372 /nfs/dbraw/zinc/55/53/72/1067555372.db2.gz OARNBGDVHGUMRS-UHFFFAOYSA-N -1 0 478.570 4.091 20 10 JICDRM CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000849208905 1068966887 /nfs/dbraw/zinc/96/68/87/1068966887.db2.gz IOVMLOZGZSBQFE-UHFFFAOYSA-N -1 0 455.555 4.355 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3cccc4cc(C)cnc43)n2)cc1 ZINC001318380289 1067035170 /nfs/dbraw/zinc/03/51/70/1067035170.db2.gz ZSVPEDBYOYLWEA-UHFFFAOYSA-N -1 0 452.561 4.104 20 10 JICDRM CN1CCN(c2ccc(/C=C/c3nc4ccccc4c(=O)n3-c3ccc(C(=O)[O-])cc3)cc2F)CC1 ZINC001319160293 1067068914 /nfs/dbraw/zinc/06/89/14/1067068914.db2.gz CXKLBZNNLADLNH-NTUHNPAUSA-N -1 0 484.531 4.145 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3cc(Br)ccc3F)n2)cc1 ZINC001322377236 1067284042 /nfs/dbraw/zinc/28/40/42/1067284042.db2.gz PIYKGVPNGDBRJQ-UHFFFAOYSA-N -1 0 484.372 4.149 20 10 JICDRM CC1(C)Cc2cccc(S(=O)(=O)[N-]c3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)c2O1 ZINC001321257189 1067105045 /nfs/dbraw/zinc/10/50/45/1067105045.db2.gz WRKRFFWQAJPZAW-UHFFFAOYSA-N -1 0 455.561 4.209 20 10 JICDRM C[C@H](NC(=O)c1cc(Br)cc(Br)c1[O-])c1ccc(N2CCOCC2)cc1 ZINC001338860855 1066571387 /nfs/dbraw/zinc/57/13/87/1066571387.db2.gz IDPMJMXDIAACSE-LBPRGKRZSA-N -1 0 484.188 4.245 20 10 JICDRM CC(=O)NCc1ccc(-c2csc([N-]S(=O)(=O)c3cc(Br)ccc3C)n2)cc1 ZINC001318213111 1066962612 /nfs/dbraw/zinc/96/26/12/1066962612.db2.gz SQIDBDVEHYIRKW-UHFFFAOYSA-N -1 0 480.409 4.318 20 10 JICDRM COc1cc(S(=O)(=O)Nc2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1F ZINC001200551866 1068873456 /nfs/dbraw/zinc/87/34/56/1068873456.db2.gz OTLSLOCKQRVLCK-QURGRASLSA-N -1 0 465.484 4.297 20 10 JICDRM