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(CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)N[C@@H]1CCS(=O)(=O)C1 ZINC000056056908 1070746120 /nfs/dbraw/zinc/74/61/20/1070746120.db2.gz BFQSYUTVDPNDOO-SECBINFHSA-N -1 3 409.417 -0.294 20 5 HBBDHM O=C(CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)N[C@H]1CCS(=O)(=O)C1 ZINC000056056909 1070746227 /nfs/dbraw/zinc/74/62/27/1070746227.db2.gz BFQSYUTVDPNDOO-VIFPVBQESA-N -1 3 409.417 -0.294 20 5 HBBDHM Cc1nc(C)c(CC(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[n-]1 ZINC000057444777 1070809789 /nfs/dbraw/zinc/80/97/89/1070809789.db2.gz XGNANMOGFRUYLJ-UHFFFAOYSA-N -1 3 409.424 -0.068 20 5 HBBDHM O=[N+]([O-])c1ccccc1CS(=O)(=O)[N-][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000444030176 1071202624 /nfs/dbraw/zinc/20/26/24/1071202624.db2.gz KCLNYAAXHIEUTD-DZGCQCFKSA-N -1 3 419.481 -0.488 20 5 HBBDHM O=[N+]([O-])c1ccccc1CS(=O)(=O)[N-][C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000444030178 1071203250 /nfs/dbraw/zinc/20/32/50/1071203250.db2.gz KCLNYAAXHIEUTD-HIFRSBDPSA-N -1 3 419.481 -0.488 20 5 HBBDHM O=[N+]([O-])c1ccccc1CS(=O)(=O)[N-][C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000444030179 1071203318 /nfs/dbraw/zinc/20/33/18/1071203318.db2.gz KCLNYAAXHIEUTD-UKRRQHHQSA-N -1 3 419.481 -0.488 20 5 HBBDHM O=[N+]([O-])c1ccccc1CS(=O)(=O)[N-][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000444030180 1071203422 /nfs/dbraw/zinc/20/34/22/1071203422.db2.gz KCLNYAAXHIEUTD-ZFWWWQNUSA-N -1 3 419.481 -0.488 20 5 HBBDHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 ZINC000444036786 1071206066 /nfs/dbraw/zinc/20/60/66/1071206066.db2.gz YURJPXTWZOBYFI-CABCVRRESA-N -1 3 419.481 -0.488 20 5 HBBDHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 ZINC000444036787 1071206676 /nfs/dbraw/zinc/20/66/76/1071206676.db2.gz YURJPXTWZOBYFI-GJZGRUSLSA-N -1 3 419.481 -0.488 20 5 HBBDHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 ZINC000444036788 1071206111 /nfs/dbraw/zinc/20/61/11/1071206111.db2.gz YURJPXTWZOBYFI-HUUCEWRRSA-N -1 3 419.481 -0.488 20 5 HBBDHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 ZINC000444036789 1071206006 /nfs/dbraw/zinc/20/60/06/1071206006.db2.gz YURJPXTWZOBYFI-LSDHHAIUSA-N -1 3 419.481 -0.488 20 5 HBBDHM C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000509733120 1069286511 /nfs/dbraw/zinc/28/65/11/1069286511.db2.gz ZIHVNYDFDMNPJH-NXEZZACHSA-N -1 3 423.444 -0.048 20 5 HBBDHM C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000509733122 1069286794 /nfs/dbraw/zinc/28/67/94/1069286794.db2.gz ZIHVNYDFDMNPJH-UWVGGRQHSA-N -1 3 423.444 -0.048 20 5 HBBDHM C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000509733124 1069286590 /nfs/dbraw/zinc/28/65/90/1069286590.db2.gz ZIHVNYDFDMNPJH-VHSXEESVSA-N -1 3 423.444 -0.048 20 5 HBBDHM C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000509733125 1069286748 /nfs/dbraw/zinc/28/67/48/1069286748.db2.gz ZIHVNYDFDMNPJH-ZJUUUORDSA-N -1 3 423.444 -0.048 20 5 HBBDHM CN(C)CCN(CC(=O)[O-])C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000532675381 1069222651 /nfs/dbraw/zinc/22/26/51/1069222651.db2.gz JPTKQJSKUWFUTH-UHFFFAOYSA-N -1 3 402.429 -0.310 20 5 HBBDHM CN(C)CCN(CC(=O)[O-])C(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000532686138 1069223244 /nfs/dbraw/zinc/22/32/44/1069223244.db2.gz HCPFJPSWUPMMOJ-UHFFFAOYSA-N -1 3 402.429 -0.262 20 5 HBBDHM CN(C)CCN(CC(=O)[O-])C(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000532872107 1069243548 /nfs/dbraw/zinc/24/35/48/1069243548.db2.gz GBLCHIKGIZQATP-UHFFFAOYSA-N -1 3 402.429 -0.262 20 5 HBBDHM CN(C)c1nc(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(=O)[n-]1 ZINC000549242553 1069041210 /nfs/dbraw/zinc/04/12/10/1069041210.db2.gz YPASTWDMULUXET-UHFFFAOYSA-N -1 3 410.412 -0.135 20 5 HBBDHM CN(C)c1nc(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(=O)[n-]1 ZINC000571228713 1070715345 /nfs/dbraw/zinc/71/53/45/1070715345.db2.gz PBSKPLDOGWOXEE-UHFFFAOYSA-N -1 3 410.412 -0.135 20 5 HBBDHM CS(=O)(=O)N1CCN(CC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CC1 ZINC000604483855 1071029760 /nfs/dbraw/zinc/02/97/60/1071029760.db2.gz TZAOHGHOUCGGLO-UHFFFAOYSA-N -1 3 410.449 -0.411 20 5 HBBDHM O=[N+]([O-])c1ccc(CS(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1 ZINC000609850531 1072076924 /nfs/dbraw/zinc/07/69/24/1072076924.db2.gz WADYCLLMFHESRJ-CABCVRRESA-N -1 3 419.481 -0.488 20 5 HBBDHM O=[N+]([O-])c1ccc(CS(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1 ZINC000609850532 1072077705 /nfs/dbraw/zinc/07/77/05/1072077705.db2.gz WADYCLLMFHESRJ-GJZGRUSLSA-N -1 3 419.481 -0.488 20 5 HBBDHM O=[N+]([O-])c1ccc(CS(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1 ZINC000609850533 1072077169 /nfs/dbraw/zinc/07/71/69/1072077169.db2.gz WADYCLLMFHESRJ-HUUCEWRRSA-N -1 3 419.481 -0.488 20 5 HBBDHM O=[N+]([O-])c1ccc(CS(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1 ZINC000609850534 1072077606 /nfs/dbraw/zinc/07/76/06/1072077606.db2.gz WADYCLLMFHESRJ-LSDHHAIUSA-N -1 3 419.481 -0.488 20 5 HBBDHM COC(=O)CNC(=O)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000742273210 1070021378 /nfs/dbraw/zinc/02/13/78/1070021378.db2.gz XOVKEBMNHDOFTG-UHFFFAOYSA-N -1 3 410.202 -0.075 20 5 HBBDHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)OCCn1cc([N+](=O)[O-])ccc1=O ZINC000761365712 1071015874 /nfs/dbraw/zinc/01/58/74/1071015874.db2.gz HSOMAONPLRWUIV-UHFFFAOYSA-N -1 3 400.369 -0.117 20 5 HBBDHM O=C(OCCn1cc([N+](=O)[O-])ccc1=O)c1ccc(S(=O)(=O)[N-]CCO)s1 ZINC000761400603 1071284399 /nfs/dbraw/zinc/28/43/99/1071284399.db2.gz AROKCYMGLQCPDZ-UHFFFAOYSA-N -1 3 417.421 -0.054 20 5 HBBDHM O=C([N-]N1CCCNC1=O)c1cc(C(=O)NN2CCCNC2=O)cc([N+](=O)[O-])c1 ZINC000764317629 1068988926 /nfs/dbraw/zinc/98/89/26/1068988926.db2.gz MKRFYJRVRQIPRQ-UHFFFAOYSA-N -1 3 405.371 -0.285 20 5 HBBDHM CCOCCS(=O)(=O)[N-]CC(=O)OCC(=O)N1CCc2cc([N+](=O)[O-])ccc21 ZINC000767373310 1070177658 /nfs/dbraw/zinc/17/76/58/1070177658.db2.gz IPSALOZVMZBPGL-UHFFFAOYSA-N -1 3 415.424 -0.017 20 5 HBBDHM CCOCCS(=O)(=O)[N-]CC(=O)OCC(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000767380295 1070177815 /nfs/dbraw/zinc/17/78/15/1070177815.db2.gz SJBFQFOMHIOAQA-UHFFFAOYSA-N -1 3 415.424 -0.017 20 5 HBBDHM O=C(COC(=O)c1c[n-]nn1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000805605707 1070605613 /nfs/dbraw/zinc/60/56/13/1070605613.db2.gz AIKISLPVHAQGMU-UHFFFAOYSA-N -1 3 424.395 -0.597 20 5 HBBDHM O=C(COC(=O)c1cnn[n-]1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000805605707 1070605605 /nfs/dbraw/zinc/60/56/05/1070605605.db2.gz AIKISLPVHAQGMU-UHFFFAOYSA-N -1 3 424.395 -0.597 20 5 HBBDHM O=C(COC(=O)c1c[n-]nn1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000805610265 1070606588 /nfs/dbraw/zinc/60/65/88/1070606588.db2.gz YUYUQTHKYVULTP-UHFFFAOYSA-N -1 3 424.395 -0.597 20 5 HBBDHM O=C(COC(=O)c1cnn[n-]1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000805610265 1070606584 /nfs/dbraw/zinc/60/65/84/1070606584.db2.gz YUYUQTHKYVULTP-UHFFFAOYSA-N -1 3 424.395 -0.597 20 5 HBBDHM