smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(NS(=O)(=O)c2cncc(Br)c2)cn1 ZINC000128252440 958650768 /nfs/dbraw/zinc/65/07/68/958650768.db2.gz DILXNUIIPNYTNU-UHFFFAOYSA-N -1 2 358.173 1.738 10 0 FDAELM C[C@H]1CN(Cc2ccccc2)C[C@H]1NS(=O)(=O)c1cc(C(=O)[O-])no1 ZINC000315938296 963955655 /nfs/dbraw/zinc/95/56/55/963955655.db2.gz IOJDPRSXZUZYAG-SMDDNHRTSA-N -1 2 365.411 1.172 10 0 FDAELM Cc1[nH]ncc1CNS(=O)(=O)c1cc(C(=O)[O-])ccc1Br ZINC000038011268 263399026 /nfs/dbraw/zinc/39/90/26/263399026.db2.gz QEHLQRYGFAYYRX-UHFFFAOYSA-N -1 2 374.216 1.657 10 0 FDAELM CCn1c(=O)c2ccc(C(=O)N3CC[N@H+]4CCC[C@H]4C3)cc2[nH]c1=S ZINC000195321899 178256354 /nfs/dbraw/zinc/25/63/54/178256354.db2.gz OIFYJJGKOYTGIE-ZDUSSCGKSA-N -1 2 358.467 1.625 10 0 FDAELM C[N@H+](CC(=O)OC(C)(C)C)C1CCN(C(=O)c2cccc3nn[nH]c32)CC1 ZINC000191908611 537214567 /nfs/dbraw/zinc/21/45/67/537214567.db2.gz CNYUVEJIICAVJD-UHFFFAOYSA-N -1 2 373.457 1.836 10 0 FDAELM C[N@@H+](CC(=O)OC(C)(C)C)C1CCN(C(=O)c2cccc3nn[nH]c32)CC1 ZINC000191908611 537214570 /nfs/dbraw/zinc/21/45/70/537214570.db2.gz CNYUVEJIICAVJD-UHFFFAOYSA-N -1 2 373.457 1.836 10 0 FDAELM C[C@]1(NS(=O)(=O)c2cc(C(=O)[O-])no2)CCN(Cc2ccccc2)C1 ZINC000405982926 973913890 /nfs/dbraw/zinc/91/38/90/973913890.db2.gz RMFLOBNQJMXFET-INIZCTEOSA-N -1 2 365.411 1.316 10 0 FDAELM Cn1ncc(C(=O)[O-])c1NS(=O)(=O)c1ccc(Br)s1 ZINC000036961264 205024001 /nfs/dbraw/zinc/02/40/01/205024001.db2.gz PWBBYMVFNXBBFU-UHFFFAOYSA-N -1 2 366.218 1.743 10 0 FDAELM C[C@H]1CN(Cc2ccccc2)C[C@@H]1NS(=O)(=O)c1cc(C(=O)[O-])no1 ZINC000315938293 963956013 /nfs/dbraw/zinc/95/60/13/963956013.db2.gz IOJDPRSXZUZYAG-FZMZJTMJSA-N -1 2 365.411 1.172 10 0 FDAELM C[N@@H+]1CCO[C@H](CNS(=O)(=O)c2ccc(Br)s2)C1 ZINC000110490553 524095976 /nfs/dbraw/zinc/09/59/76/524095976.db2.gz ABUKERMDYXXAKS-MRVPVSSYSA-N -1 2 355.279 1.120 10 0 FDAELM C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1ccc2c(c1)[nH]c(=S)n(C)c2=O ZINC000113224688 524640898 /nfs/dbraw/zinc/64/08/98/524640898.db2.gz QNQWPRIOWJXOGA-DGCLKSJQSA-N -1 2 358.467 1.531 10 0 FDAELM Cn1cc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)[O-])cn1 ZINC000037742587 519631640 /nfs/dbraw/zinc/63/16/40/519631640.db2.gz VXRXKRCCDZJENO-UHFFFAOYSA-N -1 2 360.189 1.682 10 0 FDAELM Cn1nccc1S(=O)(=O)Nc1cc(Br)ccc1C(=O)[O-] ZINC000122150315 524463539 /nfs/dbraw/zinc/46/35/39/524463539.db2.gz VFENGRBHVABULX-UHFFFAOYSA-N -1 2 360.189 1.682 10 0 FDAELM CCCn1cc(C[N@@H+]2CCCN(C(=O)c3cccc4nn[nH]c43)CC2)cn1 ZINC000187797853 536274641 /nfs/dbraw/zinc/27/46/41/536274641.db2.gz ACOFRRHLDDOSQL-UHFFFAOYSA-N -1 2 367.457 1.913 10 0 FDAELM CCCn1cc(C[N@H+]2CCCN(C(=O)c3cccc4nn[nH]c43)CC2)cn1 ZINC000187797853 536274642 /nfs/dbraw/zinc/27/46/42/536274642.db2.gz ACOFRRHLDDOSQL-UHFFFAOYSA-N -1 2 367.457 1.913 10 0 FDAELM Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)c2cccc3n[nH]nc32)CC1 ZINC000187998182 536279990 /nfs/dbraw/zinc/27/99/90/536279990.db2.gz PXWUAFVKINGJAE-UHFFFAOYSA-N -1 2 353.430 1.266 10 0 FDAELM O=C([O-])c1cccc(CS(=O)(=O)NCC(F)(F)Br)c1 ZINC000381904235 971787193 /nfs/dbraw/zinc/78/71/93/971787193.db2.gz RUUVUHQNMIOVSD-UHFFFAOYSA-N -1 2 358.160 1.792 10 0 FDAELM O=C([O-])c1cc(S(=O)(=O)Nc2ncc(Br)s2)c[nH]1 ZINC000037425356 208179883 /nfs/dbraw/zinc/17/98/83/208179883.db2.gz SAHOLJZHBLOAIX-UHFFFAOYSA-N -1 2 352.191 1.733 10 0 FDAELM COc1ccc(C[C@@H](C)C[NH+]2CCO[C@H](C[N@H+](C)CC(=O)[O-])C2)cc1F ZINC000263465303 537035071 /nfs/dbraw/zinc/03/50/71/537035071.db2.gz CNVKJTPTNMIIQG-GDBMZVCRSA-N -1 2 368.449 1.730 10 0 FDAELM Nc1nc2c(ncn2[C@@H]2C=C[C@@H](CO[P@@](=O)([O-])O)C2)c(NC2CC2)n1 ZINC000065733846 210098847 /nfs/dbraw/zinc/09/88/47/210098847.db2.gz YQBOXVWMECPEJS-PSASIEDQSA-N -1 2 366.318 1.209 10 0 FDAELM Nc1nc2c(ncn2[C@@H]2C=C[C@@H](CO[P@](=O)([O-])O)C2)c(NC2CC2)n1 ZINC000065733846 210098850 /nfs/dbraw/zinc/09/88/50/210098850.db2.gz YQBOXVWMECPEJS-PSASIEDQSA-N -1 2 366.318 1.209 10 0 FDAELM COc1ccc(C[C@@H](C)C[NH+]2CCO[C@@H](C[N@H+](C)CC(=O)[O-])C2)cc1F ZINC000263465306 537035050 /nfs/dbraw/zinc/03/50/50/537035050.db2.gz CNVKJTPTNMIIQG-ZBFHGGJFSA-N -1 2 368.449 1.730 10 0 FDAELM CNc1cc(N2CCC[C@@H]2CNS(=O)(=O)c2cccs2)[nH+]cn1 ZINC000173898225 258314167 /nfs/dbraw/zinc/31/41/67/258314167.db2.gz UKRFYMCMZNOKIZ-LLVKDONJSA-N -1 2 353.473 1.527 10 0 FDAELM O=C([O-])c1ccc(CS(=O)(=O)NCC(F)(F)Br)cc1 ZINC000311809740 963513447 /nfs/dbraw/zinc/51/34/47/963513447.db2.gz GHMBEELZMYGXGW-UHFFFAOYSA-N -1 2 358.160 1.792 10 0 FDAELM Cc1n[nH]cc1S(=O)(=O)Nc1cc(Br)ccc1C(=O)[O-] ZINC000037742606 519631682 /nfs/dbraw/zinc/63/16/82/519631682.db2.gz PWHIWNWYRCVUHM-UHFFFAOYSA-N -1 2 360.189 1.980 10 0 FDAELM Cn1cc(S(=O)(=O)Nc2cncc(Br)c2)cc1C(=O)[O-] ZINC000312191547 963543536 /nfs/dbraw/zinc/54/35/36/963543536.db2.gz PEKFENKICIGAGW-UHFFFAOYSA-N -1 2 360.189 1.682 10 0 FDAELM O=C([O-])c1cc(S(=O)(=O)NC[C@H]2CCCN2Cc2ccccc2)on1 ZINC000316298334 964000638 /nfs/dbraw/zinc/00/06/38/964000638.db2.gz VUVLAVLXLFLCLO-CYBMUJFWSA-N -1 2 365.411 1.316 10 0 FDAELM Cc1ccc2c(c1)C(C[C@H]1CN(C(=O)C(=O)[O-])CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000067878737 523618166 /nfs/dbraw/zinc/61/81/66/523618166.db2.gz ROYAORIPOOHLHR-GJZGRUSLSA-N -1 2 372.421 1.754 10 0 FDAELM Cn1ncc(C(=O)[O-])c1NS(=O)(=O)c1ccccc1Br ZINC000034957452 519600324 /nfs/dbraw/zinc/60/03/24/519600324.db2.gz HPFIGKXXTKZSQK-UHFFFAOYSA-N -1 2 360.189 1.682 10 0 FDAELM C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1ccc2c(c1)[nH]c(=S)n(C)c2=O ZINC000113224691 524642598 /nfs/dbraw/zinc/64/25/98/524642598.db2.gz QNQWPRIOWJXOGA-WCQYABFASA-N -1 2 358.467 1.531 10 0 FDAELM COc1ccc(C[C@H](C)C[NH+]2CCO[C@@H](C[N@H+](C)CC(=O)[O-])C2)cc1F ZINC000263465305 537035136 /nfs/dbraw/zinc/03/51/36/537035136.db2.gz CNVKJTPTNMIIQG-HOCLYGCPSA-N -1 2 368.449 1.730 10 0 FDAELM CNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])s2)cc1 ZINC000391005816 972311861 /nfs/dbraw/zinc/31/18/61/972311861.db2.gz HQDJKRXUEAGHOT-UHFFFAOYSA-N -1 2 354.409 1.536 10 0 FDAELM C[C@@]1(NS(=O)(=O)c2cc(C(=O)[O-])no2)CCN(Cc2ccccc2)C1 ZINC000405982934 973912805 /nfs/dbraw/zinc/91/28/05/973912805.db2.gz RMFLOBNQJMXFET-MRXNPFEDSA-N -1 2 365.411 1.316 10 0 FDAELM Nc1nc2c(ncn2[C@H]2C=C[C@H](CO[P@@](=O)([O-])O)C2)c(NC2CC2)n1 ZINC000065733848 221235678 /nfs/dbraw/zinc/23/56/78/221235678.db2.gz YQBOXVWMECPEJS-WPRPVWTQSA-N -1 2 366.318 1.209 10 0 FDAELM Nc1nc2c(ncn2[C@H]2C=C[C@H](CO[P@](=O)([O-])O)C2)c(NC2CC2)n1 ZINC000065733848 221235680 /nfs/dbraw/zinc/23/56/80/221235680.db2.gz YQBOXVWMECPEJS-WPRPVWTQSA-N -1 2 366.318 1.209 10 0 FDAELM CNc1cc(N2CCC[C@H]2CNS(=O)(=O)c2ccccc2F)[nH+]cn1 ZINC000173898768 258314434 /nfs/dbraw/zinc/31/44/34/258314434.db2.gz UPYRWHAKRRHGOM-LBPRGKRZSA-N -1 2 365.434 1.605 10 0 FDAELM O=C([O-])c1ccc(Br)c(S(=O)(=O)Nc2nncs2)c1 ZINC000034957248 519599376 /nfs/dbraw/zinc/59/93/76/519599376.db2.gz GXODVKJFRWMLNT-UHFFFAOYSA-N -1 2 364.202 1.800 10 0 FDAELM O=C([O-])c1cc(S(=O)(=O)Nc2ncccn2)c(Br)s1 ZINC000037465981 205026435 /nfs/dbraw/zinc/02/64/35/205026435.db2.gz PBCSKOUJUJIULZ-UHFFFAOYSA-N -1 2 364.202 1.800 10 0 FDAELM C[N@@H+]1CCO[C@@H](CNS(=O)(=O)c2ccc(Br)s2)C1 ZINC000110490557 524094224 /nfs/dbraw/zinc/09/42/24/524094224.db2.gz ABUKERMDYXXAKS-QMMMGPOBSA-N -1 2 355.279 1.120 10 0 FDAELM CCn1c(=O)c2ccc(C(=O)N3CC[N@H+]4CCC[C@@H]4C3)cc2[nH]c1=S ZINC000195321891 178256714 /nfs/dbraw/zinc/25/67/14/178256714.db2.gz OIFYJJGKOYTGIE-CYBMUJFWSA-N -1 2 358.467 1.625 10 0 FDAELM Cn1cc(CN2CCC[N@H+](Cc3cc(=O)oc4cc(O)ccc34)CC2)cn1 ZINC000106157149 525643803 /nfs/dbraw/zinc/64/38/03/525643803.db2.gz HEXDQYZQGJNNPW-UHFFFAOYSA-N -1 2 368.437 1.940 10 0 FDAELM C[C@H](CNS(=O)(=O)c1cc(C(=O)[O-])no1)[N@@H+](C)Cc1ccccc1 ZINC000316148354 963982700 /nfs/dbraw/zinc/98/27/00/963982700.db2.gz GZTKQGOCBADKEC-LLVKDONJSA-N -1 2 353.400 1.172 10 0 FDAELM Cn1ncc(C(=O)[O-])c1NS(=O)(=O)c1cccc(Br)c1 ZINC000034957425 208116881 /nfs/dbraw/zinc/11/68/81/208116881.db2.gz IURSMLAYIXPLRC-UHFFFAOYSA-N -1 2 360.189 1.682 10 0 FDAELM CN(C)c1ncc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397737 519606221 /nfs/dbraw/zinc/60/62/21/519606221.db2.gz IWKWORFRIDLVDD-UHFFFAOYSA-N -1 2 357.338 1.925 10 0 FDAELM Cc1ccc(S(=O)(=O)[N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000137764351 524248086 /nfs/dbraw/zinc/24/80/86/524248086.db2.gz YBLWHGQKHHKWRU-UHFFFAOYSA-N -1 2 368.436 1.680 10 0 FDAELM C[N@@H+]1CCO[C@@H](CNS(=O)(=O)c2ccc(F)cc2Br)C1 ZINC000110490541 524094855 /nfs/dbraw/zinc/09/48/55/524094855.db2.gz UONHTTXXPJVDHI-JTQLQIEISA-N -1 2 367.240 1.197 10 0 FDAELM CCn1cnnc1C1CC[NH+](CC(=O)NC(=O)c2ccc(OC)cc2)CC1 ZINC000155397083 525853096 /nfs/dbraw/zinc/85/30/96/525853096.db2.gz ZYHDHQLYUJPQRG-UHFFFAOYSA-N -1 2 371.441 1.443 10 0 FDAELM C[C@H](c1nc(Cc2ccc(F)cc2)no1)[N@@H+]1CCC[C@@]2(C1)NC(=O)NC2=O ZINC000333196830 259321751 /nfs/dbraw/zinc/32/17/51/259321751.db2.gz XNIADHPUCLLBHL-ZMZPIMSZSA-N -1 2 373.388 1.535 10 0 FDAELM CNc1cc(N2CCC[C@H]2CNS(=O)(=O)c2cccs2)[nH+]cn1 ZINC000173898239 258314474 /nfs/dbraw/zinc/31/44/74/258314474.db2.gz UKRFYMCMZNOKIZ-NSHDSACASA-N -1 2 353.473 1.527 10 0 FDAELM C[C@@H](c1nc(Cc2ccc(F)cc2)no1)[N@@H+]1CCC[C@]2(C1)NC(=O)NC2=O ZINC000333196828 259322358 /nfs/dbraw/zinc/32/23/58/259322358.db2.gz XNIADHPUCLLBHL-BBATYDOGSA-N -1 2 373.388 1.535 10 0 FDAELM C[N@@H+]1CCO[C@H](CNS(=O)(=O)c2ccc(F)cc2Br)C1 ZINC000110490538 524095294 /nfs/dbraw/zinc/09/52/94/524095294.db2.gz UONHTTXXPJVDHI-SNVBAGLBSA-N -1 2 367.240 1.197 10 0 FDAELM C[C@@H]1CN(Cc2ccccc2)C[C@H]1NS(=O)(=O)c1cc(C(=O)[O-])no1 ZINC000315938292 963955776 /nfs/dbraw/zinc/95/57/76/963955776.db2.gz IOJDPRSXZUZYAG-BXUZGUMPSA-N -1 2 365.411 1.172 10 0 FDAELM Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO[P@@](=O)([O-])O)C2)c(NC2CC2)n1 ZINC000006585599 518376143 /nfs/dbraw/zinc/37/61/43/518376143.db2.gz YQBOXVWMECPEJS-WCBMZHEXSA-N -1 2 366.318 1.209 10 0 FDAELM Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO[P@](=O)([O-])O)C2)c(NC2CC2)n1 ZINC000006585599 518376149 /nfs/dbraw/zinc/37/61/49/518376149.db2.gz YQBOXVWMECPEJS-WCBMZHEXSA-N -1 2 366.318 1.209 10 0 FDAELM C[C@@H]1CN(Cc2ccccc2)C[C@@H]1NS(=O)(=O)c1cc(C(=O)[O-])no1 ZINC000315938294 963955551 /nfs/dbraw/zinc/95/55/51/963955551.db2.gz IOJDPRSXZUZYAG-RISCZKNCSA-N -1 2 365.411 1.172 10 0 FDAELM C[C@@H](CNS(=O)(=O)c1cc(C(=O)[O-])no1)[N@@H+](C)Cc1ccccc1 ZINC000316148357 963983011 /nfs/dbraw/zinc/98/30/11/963983011.db2.gz GZTKQGOCBADKEC-NSHDSACASA-N -1 2 353.400 1.172 10 0 FDAELM C[C@H](c1nc(Cc2ccc(F)cc2)no1)[N@@H+]1CCC[C@]2(C1)NC(=O)NC2=O ZINC000333196827 259322378 /nfs/dbraw/zinc/32/23/78/259322378.db2.gz XNIADHPUCLLBHL-ADLMAVQZSA-N -1 2 373.388 1.535 10 0 FDAELM O=C([O-])c1cc(S(=O)(=O)NC[C@@H]2CCCN2Cc2ccccc2)on1 ZINC000316298337 964000488 /nfs/dbraw/zinc/00/04/88/964000488.db2.gz VUVLAVLXLFLCLO-ZDUSSCGKSA-N -1 2 365.411 1.316 10 0 FDAELM COc1ccc(C[C@H](C)C[NH+]2CCO[C@H](C[N@H+](C)CC(=O)[O-])C2)cc1F ZINC000263465304 537035099 /nfs/dbraw/zinc/03/50/99/537035099.db2.gz CNVKJTPTNMIIQG-GOEBONIOSA-N -1 2 368.449 1.730 10 0 FDAELM C[C@@H](c1nc(Cc2ccc(F)cc2)no1)[N@@H+]1CCC[C@@]2(C1)NC(=O)NC2=O ZINC000333196829 259321823 /nfs/dbraw/zinc/32/18/23/259321823.db2.gz XNIADHPUCLLBHL-VOJFVSQTSA-N -1 2 373.388 1.535 10 0 FDAELM Cc1ccc(-n2c(CC(=O)[O-])cn3c2nc2c3c(O)nc(=O)n2C)cc1C ZINC000618254931 555600328 /nfs/dbraw/zinc/60/03/28/555600328.db2.gz KEAOWLNAVQAMEJ-UHFFFAOYSA-N -1 2 367.365 1.321 10 0 FDAELM COc1cc(OC)c([C@H]2CC[N@@H+](C)C[C@H]2OC(C)=O)c(O)c1C(C)=O ZINC000145078060 524394525 /nfs/dbraw/zinc/39/45/25/524394525.db2.gz IGPSCQDNVKUGLW-SWLSCSKDSA-N -1 2 351.399 1.963 10 0 FDAELM CNc1cc(N2CCC[C@@H]2CNS(=O)(=O)c2ccccc2F)[nH+]cn1 ZINC000173898751 258314040 /nfs/dbraw/zinc/31/40/40/258314040.db2.gz UPYRWHAKRRHGOM-GFCCVEGCSA-N -1 2 365.434 1.605 10 0 FDAELM Cc1cc(Br)c(C(=O)[O-])cc1NS(=O)(=O)c1cn[nH]c1 ZINC000312375059 676549762 /nfs/dbraw/zinc/54/97/62/676549762.db2.gz BBFRXWHFSLYJCU-UHFFFAOYSA-N -1 2 360.189 1.980 10 0 FDAELM