smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)ccc1NC(=O)C1=S=CC=C1 ZINC000534023483 1074539743 /nfs/dbraw/zinc/53/97/43/1074539743.db2.gz NMVYKVMNSBUCCQ-UHFFFAOYSA-N -1 1 405.461 0.985 20 10 HCCDMM Cc1cc(C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)ccc1NC(=O)C1=S=CC=C1 ZINC000534023483 1074539739 /nfs/dbraw/zinc/53/97/39/1074539739.db2.gz NMVYKVMNSBUCCQ-UHFFFAOYSA-N -1 1 405.461 0.985 20 10 HCCDMM Cn1[nH]cnc1=NC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000762571345 1077863332 /nfs/dbraw/zinc/86/33/32/1077863332.db2.gz WRROQSXWUKQLLG-UHFFFAOYSA-N -1 1 418.391 0.904 20 10 HCCDMM CCN1CCN(CCc2noc(-c3cc(NS(C)(=O)=O)ccc3[O-])n2)C(=O)C1=O ZINC000763313077 1078050593 /nfs/dbraw/zinc/05/05/93/1078050593.db2.gz TXHLFKOGEAUGIZ-UHFFFAOYSA-N -1 1 423.451 0.047 20 10 HCCDMM O=C(NCCS(=O)(=O)N1CCOCC1)NCc1cccc(Br)c1[O-] ZINC000764768292 1079370157 /nfs/dbraw/zinc/37/01/57/1079370157.db2.gz HOGBCJMLWKNUKX-UHFFFAOYSA-N -1 1 422.301 0.616 20 10 HCCDMM NC(=O)CCNC(=O)c1ccc(F)c([N-]S(=O)(=O)c2cccc3nonc32)c1 ZINC000765080463 1079389329 /nfs/dbraw/zinc/38/93/29/1079389329.db2.gz PPZYIWDQUXNWIT-UHFFFAOYSA-N -1 1 407.383 0.768 20 10 HCCDMM CC(C)NS(=O)(=O)NCCNC(=O)NCc1cccc(Br)c1[O-] ZINC000765566235 1079486749 /nfs/dbraw/zinc/48/67/49/1079486749.db2.gz XCTMNLGJYGTASW-UHFFFAOYSA-N -1 1 409.306 0.786 20 10 HCCDMM Cn1cnc(S(=O)(=O)NCC(=O)NCc2cccc(Br)c2[O-])c1 ZINC000765726028 1079565915 /nfs/dbraw/zinc/56/59/15/1079565915.db2.gz CRGHGYNZXYAYFT-UHFFFAOYSA-N -1 1 403.258 0.483 20 10 HCCDMM Cn1c(C(=O)NCc2cccc(Br)c2[O-])cc2c1n(C)c(=O)n(C)c2=O ZINC000765727935 1079566886 /nfs/dbraw/zinc/56/68/86/1079566886.db2.gz RILCQGMSOFQICS-UHFFFAOYSA-N -1 1 421.251 0.974 20 10 HCCDMM Cn1cnc2c1c(=O)n(CC(=O)NCc1cccc(Br)c1[O-])c(=O)n2C ZINC000765736621 1079578845 /nfs/dbraw/zinc/57/88/45/1079578845.db2.gz PRUPRSOABYQZEZ-UHFFFAOYSA-N -1 1 422.239 0.218 20 10 HCCDMM CS(=O)(=O)N1CCN(CC(=O)NCc2cccc(Br)c2[O-])CC1 ZINC000765752610 1079587462 /nfs/dbraw/zinc/58/74/62/1079587462.db2.gz XXZMUQVYPNJSAM-UHFFFAOYSA-N -1 1 406.302 0.348 20 10 HCCDMM NS(=O)(=O)c1cnn(CCC(=O)NCc2cccc(Br)c2[O-])c1 ZINC000765764536 1079833858 /nfs/dbraw/zinc/83/38/58/1079833858.db2.gz LUVUBVHHUBURPQ-UHFFFAOYSA-N -1 1 403.258 0.705 20 10 HCCDMM Cn1cc(S(=O)(=O)NCC(=O)NCc2cccc(Br)c2[O-])cn1 ZINC000765766144 1079881708 /nfs/dbraw/zinc/88/17/08/1079881708.db2.gz VKFCOYDZFGGWOE-UHFFFAOYSA-N -1 1 403.258 0.483 20 10 HCCDMM Cc1nc(S(=O)(=O)NCC(=O)NCc2cccc(Br)c2[O-])cn1C ZINC000765766463 1079863397 /nfs/dbraw/zinc/86/33/97/1079863397.db2.gz WTCADGXLDQPBCG-UHFFFAOYSA-N -1 1 417.285 0.791 20 10 HCCDMM Cn1c2ncn(CC(=O)NCc3cccc(Br)c3[O-])c2c(=O)n(C)c1=O ZINC000765767437 1079888555 /nfs/dbraw/zinc/88/85/55/1079888555.db2.gz ZRUOYURHRILQES-UHFFFAOYSA-N -1 1 422.239 0.218 20 10 HCCDMM C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)NCc1cccc(Br)c1[O-] ZINC000765769654 1079946052 /nfs/dbraw/zinc/94/60/52/1079946052.db2.gz MYIDQKHXMVLLJN-SECBINFHSA-N -1 1 417.285 0.871 20 10 HCCDMM C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)NCc1cccc(Br)c1[O-] ZINC000765770234 1079960873 /nfs/dbraw/zinc/96/08/73/1079960873.db2.gz MYIDQKHXMVLLJN-VIFPVBQESA-N -1 1 417.285 0.871 20 10 HCCDMM CN(C)C(=O)Cn1cc(NC(=O)C(=O)NCc2cccc(Br)c2[O-])cn1 ZINC000765902746 1080330235 /nfs/dbraw/zinc/33/02/35/1080330235.db2.gz CQLCTSDEEGSKIL-UHFFFAOYSA-N -1 1 424.255 0.694 20 10 HCCDMM COc1ncc(NC(=O)C(=O)NCc2cccc(Br)c2[O-])cc1C(N)=O ZINC000765904173 1080335259 /nfs/dbraw/zinc/33/52/59/1080335259.db2.gz PKQBYUNCQUDXEH-UHFFFAOYSA-N -1 1 423.223 0.912 20 10 HCCDMM CNC(=O)Cn1cc(NC(=O)C(=O)NCc2cccc(Br)c2[O-])cn1 ZINC000765904195 1080335402 /nfs/dbraw/zinc/33/54/02/1080335402.db2.gz PQLKOQHSWCKKBY-UHFFFAOYSA-N -1 1 410.228 0.352 20 10 HCCDMM CNC(=O)Cn1nc(NC(=O)C(=O)NCc2cccc(Br)c2[O-])cc1C ZINC000765925019 1080396555 /nfs/dbraw/zinc/39/65/55/1080396555.db2.gz CTSUIKWJXYXRBO-UHFFFAOYSA-N -1 1 424.255 0.661 20 10 HCCDMM CN(C)C(=O)Cn1ccc(NC(=O)C(=O)NCc2cccc(Br)c2[O-])n1 ZINC000765931624 1080402998 /nfs/dbraw/zinc/40/29/98/1080402998.db2.gz PGIFKPFRZMUFEP-UHFFFAOYSA-N -1 1 424.255 0.694 20 10 HCCDMM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCNC(=O)C1 ZINC000914431984 1077554136 /nfs/dbraw/zinc/55/41/36/1077554136.db2.gz PYOVYRVHVVGCLU-UHFFFAOYSA-N -1 1 420.403 0.673 20 10 HCCDMM CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc([O-])c(O)c2)cc1 ZINC000916591440 1078094256 /nfs/dbraw/zinc/09/42/56/1078094256.db2.gz LSTTZDSFFXUIAI-UHFFFAOYSA-N -1 1 422.415 0.761 20 10 HCCDMM COCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(C3=S=CC=C3)n[n-]2)cc1 ZINC000917128012 1078228192 /nfs/dbraw/zinc/22/81/92/1078228192.db2.gz YBNLUSDBJDDVHP-UHFFFAOYSA-N -1 1 407.477 0.607 20 10 HCCDMM COCCNS(=O)(=O)c1ccc(C(=O)Nc2n[n-]c(C3=S=CC=C3)n2)cc1 ZINC000917128012 1078228179 /nfs/dbraw/zinc/22/81/79/1078228179.db2.gz YBNLUSDBJDDVHP-UHFFFAOYSA-N -1 1 407.477 0.607 20 10 HCCDMM O=C(Nc1nc(C2=S=CC=C2)n[n-]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000917128212 1078228277 /nfs/dbraw/zinc/22/82/77/1078228277.db2.gz VXDMAAPVUAKMNI-UHFFFAOYSA-N -1 1 419.488 0.704 20 10 HCCDMM O=C(Nc1n[n-]c(C2=S=CC=C2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000917128212 1078228270 /nfs/dbraw/zinc/22/82/70/1078228270.db2.gz VXDMAAPVUAKMNI-UHFFFAOYSA-N -1 1 419.488 0.704 20 10 HCCDMM O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000918340913 1078389572 /nfs/dbraw/zinc/38/95/72/1078389572.db2.gz XXSUSHMHYZPRPN-UHFFFAOYSA-N -1 1 406.420 0.860 20 10 HCCDMM C[N-]S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)o1 ZINC000918370942 1078395618 /nfs/dbraw/zinc/39/56/18/1078395618.db2.gz DEYYGUSVLCHZMR-AWEZNQCLSA-N -1 1 420.491 0.819 20 10 HCCDMM C[N-]S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)o1 ZINC000918370945 1078395654 /nfs/dbraw/zinc/39/56/54/1078395654.db2.gz DEYYGUSVLCHZMR-CQSZACIVSA-N -1 1 420.491 0.819 20 10 HCCDMM CCOC(=O)c1cnn2c1[nH]c(COC(=O)c1ccc(S(=O)(=O)[N-]C)o1)cc2=O ZINC000919104652 1078740033 /nfs/dbraw/zinc/74/00/33/1078740033.db2.gz OFCMTOYQLLXORE-UHFFFAOYSA-N -1 1 424.391 0.470 20 10 HCCDMM COCCN1C(=O)C(=CNc2cc(C(=O)OC)ccc2C(=O)OC)C(=O)[N-]C1=S ZINC000920974242 1079216041 /nfs/dbraw/zinc/21/60/41/1079216041.db2.gz FEPSWHCMBFGLFN-FMIVXFBMSA-N -1 1 421.431 0.445 20 10 HCCDMM COCCN1C(=O)C(=CNc2cccc(S(=O)(=O)N(C)C)c2)C(=O)[N-]C1=S ZINC000920975339 1079216131 /nfs/dbraw/zinc/21/61/31/1079216131.db2.gz DVKXTPVLXLRRDD-JLHYYAGUSA-N -1 1 412.493 0.122 20 10 HCCDMM COCCN1C(=O)C(=CNc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)[N-]C1=S ZINC000920975900 1079216000 /nfs/dbraw/zinc/21/60/00/1079216000.db2.gz BQTGOHUETICFJJ-UKTHLTGXSA-N -1 1 421.431 0.445 20 10 HCCDMM COCCN1C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)[N-]C1=S ZINC000920976292 1079216163 /nfs/dbraw/zinc/21/61/63/1079216163.db2.gz LGBZIYHMBUZMJG-KAMYIIQDSA-N -1 1 415.475 0.670 20 10 HCCDMM CC(C)CN1C(=O)C(=CNCCc2ccc(S(N)(=O)=O)cc2)C(=O)[N-]C1=S ZINC000920976973 1079216107 /nfs/dbraw/zinc/21/61/07/1079216107.db2.gz UXELOTACOIULKL-NTEUORMPSA-N -1 1 410.521 0.249 20 10 HCCDMM Cc1ccc(C)c(S(=O)(=O)NNC=C2C(=O)[N-]C(=S)N(CC(C)C)C2=O)c1 ZINC000920976987 1079216053 /nfs/dbraw/zinc/21/60/53/1079216053.db2.gz VDPUPPAFBAJYFA-MDWZMJQESA-N -1 1 410.521 0.870 20 10 HCCDMM COCCN1C(=O)C(=CNc2cc(OC)c(OC)cc2C(=O)OC)C(=O)[N-]C1=S ZINC000920977681 1079216089 /nfs/dbraw/zinc/21/60/89/1079216089.db2.gz HJCDKOXKBHQUMO-PKNBQFBNSA-N -1 1 423.447 0.676 20 10 HCCDMM COCCN1C(=O)C(=CNc2cc(C)nn2-c2nc(C)cc(C)n2)C(=O)[N-]C1=S ZINC000920978514 1079215985 /nfs/dbraw/zinc/21/59/85/1079215985.db2.gz GVIYJNLBYZMAAC-UKTHLTGXSA-N -1 1 415.479 0.773 20 10 HCCDMM COCCN1C(=O)C(=CNCc2ccc(OC)c(C(=O)OC)c2)C(=O)[N-]C1=S ZINC000920978526 1079215960 /nfs/dbraw/zinc/21/59/60/1079215960.db2.gz HSBDJWQWSCBEIU-JLHYYAGUSA-N -1 1 407.448 0.345 20 10 HCCDMM COCCN1C(=O)C(=CNCc2ccc(OC)c(C(=O)OC)c2)C(=O)[N-]C1=S ZINC000920978527 1079216678 /nfs/dbraw/zinc/21/66/78/1079216678.db2.gz HSBDJWQWSCBEIU-RAXLEYEMSA-N -1 1 407.448 0.345 20 10 HCCDMM COCCN1C(=O)C(=CNc2ccc(S(=O)(=O)N(C)C)cc2)C(=O)[N-]C1=S ZINC000920978625 1079216470 /nfs/dbraw/zinc/21/64/70/1079216470.db2.gz NCOLKNWFHOMIFA-JLHYYAGUSA-N -1 1 412.493 0.122 20 10 HCCDMM C[C@@H]1CN(S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=S)NC3=O)cc2)C[C@H](C)O1 ZINC000920978752 1079216416 /nfs/dbraw/zinc/21/64/16/1079216416.db2.gz OZIAGRXUPJTJCC-PHIMTYICSA-N -1 1 424.504 0.311 20 10 HCCDMM C[C@H]1CN(S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=S)NC3=O)cc2)C[C@H](C)O1 ZINC000920978753 1079216697 /nfs/dbraw/zinc/21/66/97/1079216697.db2.gz OZIAGRXUPJTJCC-QWRGUYRKSA-N -1 1 424.504 0.311 20 10 HCCDMM COCCN1C(=O)C(=CNc2cc3c(cc2[N+](=O)[O-])OCCO3)C(=O)[N-]C1=S ZINC000920978888 1079216490 /nfs/dbraw/zinc/21/64/90/1079216490.db2.gz MGUUJAJIDIJCRO-CMDGGOBGSA-N -1 1 408.392 0.552 20 10 HCCDMM COc1ccc(NC=C2C(=O)[N-]C(=S)N(CC(C)C)C2=O)cc1S(N)(=O)=O ZINC000920978894 1079216657 /nfs/dbraw/zinc/21/66/57/1079216657.db2.gz MSBSHZCYEORYPJ-YRNVUSSQSA-N -1 1 412.493 0.538 20 10 HCCDMM CCS(=O)(=O)c1ccc(O)c(NC=C2C(=O)[N-]C(=S)N(CCOC)C2=O)c1 ZINC000920979207 1079216620 /nfs/dbraw/zinc/21/66/20/1079216620.db2.gz AUMXWCHIIQBEEN-PKNBQFBNSA-N -1 1 413.477 0.371 20 10 HCCDMM COCCN1C(=O)C(=CN[C@H](C)c2ccc(-n3cncn3)cc2)C(=O)[N-]C1=S ZINC000920979443 1079216720 /nfs/dbraw/zinc/21/67/20/1079216720.db2.gz NHJYGJGDAKBFPD-CDCQXCROSA-N -1 1 400.464 0.692 20 10 HCCDMM COCCN1C(=O)C(=CN[C@@H](C)c2ccc(-n3cncn3)cc2)C(=O)[N-]C1=S ZINC000920979444 1079216639 /nfs/dbraw/zinc/21/66/39/1079216639.db2.gz NHJYGJGDAKBFPD-DGGAMASNSA-N -1 1 400.464 0.692 20 10 HCCDMM COCCN1C(=O)C(=CN[C@H](C)c2ccc(-n3cncn3)cc2)C(=O)[N-]C1=S ZINC000920979445 1079216432 /nfs/dbraw/zinc/21/64/32/1079216432.db2.gz NHJYGJGDAKBFPD-KMHUVPDISA-N -1 1 400.464 0.692 20 10 HCCDMM COCCN1C(=O)C(=CN[C@@H](C)c2ccc(-n3cncn3)cc2)C(=O)[N-]C1=S ZINC000920979446 1079216513 /nfs/dbraw/zinc/21/65/13/1079216513.db2.gz NHJYGJGDAKBFPD-ZENNRRHLSA-N -1 1 400.464 0.692 20 10 HCCDMM C[C@H]1CCCN(S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=S)NC3=O)cc2)C1 ZINC000920979709 1079216443 /nfs/dbraw/zinc/21/64/43/1079216443.db2.gz GXQGKWUNZNXVDM-NSHDSACASA-N -1 1 408.505 0.934 20 10 HCCDMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(N2CCOCC2)cc1N1CCOCC1 ZINC000920980258 1079217019 /nfs/dbraw/zinc/21/70/19/1079217019.db2.gz FPIMSXMVXICROL-UHFFFAOYSA-N -1 1 417.491 0.187 20 10 HCCDMM CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000920980281 1079217085 /nfs/dbraw/zinc/21/70/85/1079217085.db2.gz HEUIMHZIUXEQMP-LLVKDONJSA-N -1 1 410.521 0.783 20 10 HCCDMM COCCN1C(=O)C(=CNc2ccc(S(=O)(=O)C(F)F)cc2)C(=O)[N-]C1=S ZINC000920980353 1079217127 /nfs/dbraw/zinc/21/71/27/1079217127.db2.gz JWSDMUDIAKUUCC-DHZHZOJOSA-N -1 1 419.431 0.868 20 10 HCCDMM COc1nscc1S(=O)(=O)[N-]Cc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001212455719 1080603652 /nfs/dbraw/zinc/60/36/52/1080603652.db2.gz AWJZMTBUZVEYPY-UHFFFAOYSA-N -1 1 417.534 0.865 20 10 HCCDMM O=C(CNC(=O)c1ncccc1[O-])NCc1cc(F)c(N2CCOCC2)c(F)c1 ZINC001626058819 1079801457 /nfs/dbraw/zinc/80/14/57/1079801457.db2.gz JCPXIUXRGCHALZ-UHFFFAOYSA-N -1 1 406.389 0.948 20 10 HCCDMM