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](NS(=O)(=O)c1ccc(-c2ccccc2C(=O)[O-])cc1)C(=O)[O-] ZINC000071709533 203103860 /nfs/dbraw/zinc/10/38/60/203103860.db2.gz KVJSJAREHZBLQG-JTQLQIEISA-N -2 0 349.364 1.803 10 0 EDAERL O=c1nc2nc(-c3cccc(F)c3Br)[nH]c2c([O-])[n-]1 ZINC000166557792 226162780 /nfs/dbraw/zinc/16/27/80/226162780.db2.gz NOQVYSTUGOFCOF-UHFFFAOYSA-N -2 0 325.097 1.508 10 0 EDAERL O=C([O-])[C@@H](O)c1ccc(I)c(F)c1[S-] ZINC000575706120 447881897 /nfs/dbraw/zinc/88/18/97/447881897.db2.gz UUEDBWDCHSAGAK-LURJTMIESA-N -2 0 328.102 1.837 10 0 EDAERL O=C([O-])CN(CCOc1cccc(Br)c1)CC(=O)[O-] ZINC000104330096 204105370 /nfs/dbraw/zinc/10/53/70/204105370.db2.gz KNFRXXIUPSOLEA-UHFFFAOYSA-N -2 0 332.150 1.299 10 0 EDAERL COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)[N-]c1cc[nH]n1 ZINC000048798814 204356005 /nfs/dbraw/zinc/35/60/05/204356005.db2.gz AWBFDUVEMOIBCT-UHFFFAOYSA-N -2 0 331.737 1.571 10 0 EDAERL O=C([O-])CC[C@H](NC(=O)/C=C/c1ccc(Br)o1)C(=O)[O-] ZINC000037387519 201974643 /nfs/dbraw/zinc/97/46/43/201974643.db2.gz MRSANPXOSJRIBG-NCJLJLRUSA-N -2 0 346.133 1.490 10 0 EDAERL CCc1nc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cn2c1C ZINC000071540661 203100437 /nfs/dbraw/zinc/10/04/37/203100437.db2.gz OYRDETYODJZODO-LBPRGKRZSA-N -2 0 333.344 1.253 10 0 EDAERL COc1ccc(Br)cc1CN(CC(=O)[O-])CC(=O)[O-] ZINC000113292113 204439022 /nfs/dbraw/zinc/43/90/22/204439022.db2.gz ZVDYFKHHLMGYCC-UHFFFAOYSA-N -2 0 332.150 1.429 10 0 EDAERL Cc1ccc(Br)cc1C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000166345860 206528960 /nfs/dbraw/zinc/52/89/60/206528960.db2.gz PPHSAWMZJLKNRJ-SECBINFHSA-N -2 0 330.134 1.415 10 0 EDAERL Cc1[nH]nc(C(=O)[O-])c1S(=O)(=O)[N-]c1nc2c(s1)CCC2 ZINC000071030419 202339514 /nfs/dbraw/zinc/33/95/14/202339514.db2.gz RMBWFFHKIWFMFV-UHFFFAOYSA-N -2 0 328.375 1.162 10 0 EDAERL Cc1ccc([N-]S(C)(=O)=O)c(C(=O)NCCCCC(=O)[O-])c1 ZINC000262398407 139276149 /nfs/dbraw/zinc/27/61/49/139276149.db2.gz PFSDRODLRJWZBN-UHFFFAOYSA-N -2 0 328.390 1.351 10 0 EDAERL CN(C)c1ncccc1[N-]S(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000113250476 207247996 /nfs/dbraw/zinc/24/79/96/207247996.db2.gz QOIJRKPQWVDVSP-UHFFFAOYSA-N -2 0 327.387 1.708 10 0 EDAERL O=C([O-])c1cc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])cc(C(=O)[O-])c1 ZINC000021003527 202061205 /nfs/dbraw/zinc/06/12/05/202061205.db2.gz ZUCMWZKXKQOFKW-NWDGAFQWSA-N -3 0 335.312 1.913 10 0 EDAERL O=C([O-])CC[N-]S(=O)(=O)c1c(F)cc(F)cc1Br ZINC000036965398 202334653 /nfs/dbraw/zinc/33/46/53/202334653.db2.gz ZMOOEJFLEPTSIQ-UHFFFAOYSA-N -2 0 344.133 1.480 10 0 EDAERL Cc1c(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)sc(=O)n1C ZINC000071539576 203100457 /nfs/dbraw/zinc/10/04/57/203100457.db2.gz ZPNXWWQROVOSPX-UHFFFAOYSA-N -2 0 336.325 1.404 10 0 EDAERL CCC[C@@H](NC(=O)c1cc(C)ccc1[N-]S(C)(=O)=O)C(=O)[O-] ZINC000262198985 535360271 /nfs/dbraw/zinc/36/02/71/535360271.db2.gz VTOCJKFNKVVREG-GFCCVEGCSA-N -2 0 328.390 1.350 10 0 EDAERL 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/nfs/dbraw/zinc/06/11/20/202061120.db2.gz ZUCMWZKXKQOFKW-VXGBXAGGSA-N -3 0 335.312 1.913 10 0 EDAERL O=C([O-])c1ccc2c(c1)[n-]c(=S)n(CCCN1CCOCC1)c2=O ZINC000070460447 203078506 /nfs/dbraw/zinc/07/85/06/203078506.db2.gz ALOLQYCRGSNRJG-UHFFFAOYSA-N -2 0 349.412 1.106 10 0 EDAERL O=C([O-])c1cc2n(n1)CCCN(Cc1ccc(C(=O)[O-])cc1)C2=O ZINC000498050776 448076374 /nfs/dbraw/zinc/07/63/74/448076374.db2.gz PUZQFVVBAUNGRK-UHFFFAOYSA-N -2 0 329.312 1.326 10 0 EDAERL NC(=O)c1ccsc1[N-]S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000035176614 213012198 /nfs/dbraw/zinc/01/21/98/213012198.db2.gz GPCGIBQHZFWEMY-UHFFFAOYSA-N -2 0 332.384 1.408 10 0 EDAERL O=C([O-])C[C@H](NC(=O)Nc1ccc(Br)c(F)c1)C(=O)[O-] ZINC000166935202 226175230 /nfs/dbraw/zinc/17/52/30/226175230.db2.gz DXPWFEQRPQSRHX-QMMMGPOBSA-N -2 0 349.112 1.638 10 0 EDAERL O=C([O-])c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc1C(=O)[O-] ZINC000059522289 214621243 /nfs/dbraw/zinc/62/12/43/214621243.db2.gz VNWZSUVLPAWLGD-BCWBERDBSA-N -3 0 345.307 1.544 10 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/nfs/dbraw/zinc/08/19/59/213081959.db2.gz QGEFTDCIFNTDOT-UHFFFAOYSA-N -2 0 331.309 1.303 10 0 EDAERL O=C([O-])[C@H](O)c1cc(F)c(I)c([S-])c1 ZINC000575705851 447882023 /nfs/dbraw/zinc/88/20/23/447882023.db2.gz QWOFLIKWECGLQZ-SSDOTTSWSA-N -2 0 328.102 1.837 10 0 EDAERL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(CCO)cc2)s1 ZINC000040739045 213380795 /nfs/dbraw/zinc/38/07/95/213380795.db2.gz NUOOAGJNQLURDZ-UHFFFAOYSA-N -2 0 327.383 1.782 10 0 EDAERL O=C([O-])CC[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)[O-] ZINC000040550669 213347064 /nfs/dbraw/zinc/34/70/64/213347064.db2.gz CZVROXGNWZROIO-VIFPVBQESA-N -2 0 345.149 1.889 10 0 EDAERL O=C([O-])[C@@H](O)c1c(F)ccc([S-])c1I ZINC000575706401 447882063 /nfs/dbraw/zinc/88/20/63/447882063.db2.gz ZLCZTPDZEZTQCM-ZETCQYMHSA-N -2 0 328.102 1.837 10 0 EDAERL O=C([O-])C[C@@H](NC(=O)NCc1ccc(Br)cc1)C(=O)[O-] ZINC000166700270 534502225 /nfs/dbraw/zinc/50/22/25/534502225.db2.gz ZYBMTEHRCAOFFY-SECBINFHSA-N -2 0 345.149 1.176 10 0 EDAERL O=C([O-])C[C@@H](NC(=O)CCc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000166379875 226155969 /nfs/dbraw/zinc/15/59/69/226155969.db2.gz NEOSTLMEYGQGCZ-SNVBAGLBSA-N -2 0 334.155 1.970 10 0 EDAERL Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1C(=O)[O-] ZINC000001847729 440853053 /nfs/dbraw/zinc/85/30/53/440853053.db2.gz JRNYSJXPPZZAQR-UHFFFAOYSA-N -2 0 336.325 1.466 10 0 EDAERL O=C([O-])C[C@@H](NC(=O)c1cc(F)cc(Br)c1)C(=O)[O-] ZINC000166357321 534501963 /nfs/dbraw/zinc/50/19/63/534501963.db2.gz HRBIMXXLJHOTJA-MRVPVSSYSA-N -2 0 334.097 1.246 10 0 EDAERL Cn1cnc(S(=O)(=O)[N-]c2nc(CCCC(=O)[O-])cs2)c1 ZINC000160003612 225319155 /nfs/dbraw/zinc/31/91/55/225319155.db2.gz JUBHNPHGGJRFEH-UHFFFAOYSA-N -2 0 330.391 1.085 10 0 EDAERL Cc1ccc(Br)cc1NC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000166736232 226168081 /nfs/dbraw/zinc/16/80/81/226168081.db2.gz KXPRLVUKOWWTBR-VIFPVBQESA-N -2 0 345.149 1.807 10 0 EDAERL Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N[C@@H](C)CCC(=O)[O-])c1 ZINC000262187149 139258446 /nfs/dbraw/zinc/25/84/46/139258446.db2.gz TTWQVXODHKUAMO-JTQLQIEISA-N -2 0 328.390 1.350 10 0 EDAERL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccon2)c(Br)o1 ZINC000061685361 214671310 /nfs/dbraw/zinc/67/13/10/214671310.db2.gz FFBNEKMKVFJAFH-UHFFFAOYSA-N -2 0 337.107 1.529 10 0 EDAERL Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@H](S[C@@H](C)C(=O)[O-])C1=O ZINC000100855661 219108927 /nfs/dbraw/zinc/10/89/27/219108927.db2.gz ADRLEYZUBPLQHK-KWQFWETISA-N -2 0 337.353 1.531 10 0 EDAERL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccc2C(=O)[O-])cc1 ZINC000006857061 441019822 /nfs/dbraw/zinc/01/98/22/441019822.db2.gz XGWXVAXGYJWRKK-UHFFFAOYSA-N -2 0 335.341 1.539 10 0 EDAERL O=C([O-])COc1cccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c1 ZINC000058863807 441216531 /nfs/dbraw/zinc/21/65/31/441216531.db2.gz ZSCGNELVRDSUBY-UHFFFAOYSA-N -2 0 341.275 1.649 10 0 EDAERL O=C([O-])C[C@@H](NC(=O)Nc1ccc(F)c(Br)c1)C(=O)[O-] ZINC000164267011 534503028 /nfs/dbraw/zinc/50/30/28/534503028.db2.gz GXQSPQHTWHNGNC-MRVPVSSYSA-N -2 0 349.112 1.638 10 0 EDAERL O=C([O-])[C@H]1CN(C(=O)c2ccc(Br)o2)CC[C@@H]1C(=O)[O-] ZINC000159510835 534537477 /nfs/dbraw/zinc/53/74/77/534537477.db2.gz ULOZYBVBXCFSTD-BQBZGAKWSA-N -2 0 346.133 1.290 10 0 EDAERL Cc1cc2c(CC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])noc2c(C)c1 ZINC000170567038 226629278 /nfs/dbraw/zinc/62/92/78/226629278.db2.gz WIRUHRXTCHKPDE-LLVKDONJSA-N -2 0 334.328 1.421 10 0 EDAERL O=C([O-])CC[C@@H](NC(=O)Nc1ccc(Br)cc1)C(=O)[O-] ZINC000040550570 213347041 /nfs/dbraw/zinc/34/70/41/213347041.db2.gz ZXYQQUGFUDTYQN-SECBINFHSA-N -2 0 345.149 1.889 10 0 EDAERL O=C([O-])[C@@H](O)c1c([S-])cc(F)cc1I ZINC000575705927 447881987 /nfs/dbraw/zinc/88/19/87/447881987.db2.gz SJMHDJNKKYNBOH-ZETCQYMHSA-N -2 0 328.102 1.837 10 0 EDAERL Cn1cnc(S(=O)(=O)[N-]c2sc3c(c2C(=O)[O-])CCC3)c1 ZINC000052096095 214116878 /nfs/dbraw/zinc/11/68/78/214116878.db2.gz CDUDAQAOOQDQFZ-UHFFFAOYSA-N -2 0 327.387 1.469 10 0 EDAERL O=C([O-])CC[C@H](NC(=O)Cc1cccc(Br)c1)C(=O)[O-] ZINC000050040024 214042062 /nfs/dbraw/zinc/04/20/62/214042062.db2.gz GLCRWQRHEJHRCL-JTQLQIEISA-N -2 0 344.161 1.426 10 0 EDAERL O=C([O-])c1ccc(NC(=O)c2ccc(OCc3nnn[n-]3)cc2)cc1 ZINC000115660679 441768735 /nfs/dbraw/zinc/76/87/35/441768735.db2.gz JXJJKAPBVBFEFJ-UHFFFAOYSA-N -2 0 339.311 1.729 10 0 EDAERL O=C([O-])[C@H](O)c1ccc(I)c(F)c1[S-] ZINC000575706122 447882091 /nfs/dbraw/zinc/88/20/91/447882091.db2.gz UUEDBWDCHSAGAK-ZCFIWIBFSA-N -2 0 328.102 1.837 10 0 EDAERL O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc(CCO)cc2)c1 ZINC000040739039 213380312 /nfs/dbraw/zinc/38/03/12/213380312.db2.gz IRAXCRMJUAIUCZ-UHFFFAOYSA-N -2 0 327.383 1.782 10 0 EDAERL CCc1cccc(C)c1N[C@H](C(=O)[C@H](C)C(=O)[O-])S(=O)(=O)[O-] ZINC000095092664 288577597 /nfs/dbraw/zinc/57/75/97/288577597.db2.gz YFLKDSKWGBKJMO-ZANVPECISA-N -2 0 329.374 1.473 10 0 EDAERL O=C([O-])[C@@H](O)c1ccc(F)c([S-])c1I ZINC000575705191 447881382 /nfs/dbraw/zinc/88/13/82/447881382.db2.gz JUAIROPGZMJSCF-LURJTMIESA-N -2 0 328.102 1.837 10 0 EDAERL Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@H](S[C@H](C)C(=O)[O-])C1=O ZINC000100855664 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