smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCCC(=O)[O-])S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O ZINC000703968287 954918179 /nfs/dbraw/zinc/91/81/79/954918179.db2.gz DLZKIZCAHHLKKD-UHFFFAOYSA-N -1 0 396.465 1.435 10 0 GDAERM COC(=O)CCN(CC(=O)[O-])S(=O)(=O)c1ccc(Br)s1 ZINC000715778163 955118647 /nfs/dbraw/zinc/11/86/47/955118647.db2.gz JBJLZCOIWCMHJI-UHFFFAOYSA-N -1 0 386.245 1.149 10 0 GDAERM O=C([O-])CCN(Cc1ccccc1)C(=O)CCNS(=O)(=O)c1cccs1 ZINC000692429825 976469881 /nfs/dbraw/zinc/46/98/81/976469881.db2.gz YKYKGJUWZFSNMA-UHFFFAOYSA-N -1 0 396.490 1.920 10 0 GDAERM CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCCCCC(=O)[O-] ZINC000703971127 977212316 /nfs/dbraw/zinc/21/23/16/977212316.db2.gz RVMCYJIKDSNXEL-UHFFFAOYSA-N -1 0 396.465 1.483 10 0 GDAERM CC(C)[C@H]1CN(S(=O)(=O)N(C)CCC(=O)[O-])CCN1Cc1ccccc1 ZINC000704736587 977248810 /nfs/dbraw/zinc/24/88/10/977248810.db2.gz WJNSHJNWHCELTB-QGZVFWFLSA-N -1 0 383.514 1.480 10 0 GDAERM O=C([O-])C[C@H](O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000757365573 978702694 /nfs/dbraw/zinc/70/26/94/978702694.db2.gz AZCBIMRFDCZEBT-ZDUSSCGKSA-N -1 0 398.415 1.477 10 0 GDAERM COC(=O)CCCS(=O)(=O)Nc1ccc(Br)cc1C(=O)[O-] ZINC000050201004 530675975 /nfs/dbraw/zinc/67/59/75/530675975.db2.gz FEOJTWDSGPRKOY-UHFFFAOYSA-N -1 0 380.216 1.842 10 0 GDAERM C[C@]1(C(=O)[N-]S(=O)(=O)c2ccccc2I)C[C@@H]1F ZINC000408498479 531247998 /nfs/dbraw/zinc/24/79/98/531247998.db2.gz LDGKICLRRIBIGW-ONGXEEELSA-N -1 0 383.182 1.844 10 0 GDAERM COc1ccc(CCNC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1 ZINC000003618736 204015771 /nfs/dbraw/zinc/01/57/71/204015771.db2.gz BKUWFOCREPTLDY-UHFFFAOYSA-N -1 0 381.388 1.462 10 0 GDAERM CC1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3CC(=O)[O-])CC1 ZINC000032917962 204929844 /nfs/dbraw/zinc/92/98/44/204929844.db2.gz HSDFGPOKSLQXKV-UHFFFAOYSA-N -1 0 380.466 1.816 10 0 GDAERM Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000011635248 205919332 /nfs/dbraw/zinc/91/93/32/205919332.db2.gz SJTOPGNNWIHSHM-AWEZNQCLSA-N -1 0 375.406 1.139 10 0 GDAERM COc1cc2c(=O)n(Cc3ccc(F)cc3)c(=O)n(CC(=O)[O-])c2cc1OC ZINC000073658743 522988433 /nfs/dbraw/zinc/98/84/33/522988433.db2.gz FYXYPTYXEPUJQA-UHFFFAOYSA-N -1 0 388.351 1.452 10 0 GDAERM C[C@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)ccc2N1C(=O)C1CC1 ZINC000032917627 570515626 /nfs/dbraw/zinc/51/56/26/570515626.db2.gz ARJIYBSIWDJIQD-LBPRGKRZSA-N -1 0 392.477 1.860 10 0 GDAERM CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)C(=O)[O-] ZINC000032917979 570515757 /nfs/dbraw/zinc/51/57/57/570515757.db2.gz RVLOUYJDPPZMCY-BZNIZROVSA-N -1 0 380.466 1.763 10 0 GDAERM CS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(c2ccccn2)CC1 ZINC000032961880 570536296 /nfs/dbraw/zinc/53/62/96/570536296.db2.gz AJNDNDNEKGKWNS-UHFFFAOYSA-N -1 0 376.438 1.478 10 0 GDAERM C[C@@H]1CCN(C(=O)c2cnn(C)c2I)C[C@@H]1C(=O)[O-] ZINC000693439110 968933758 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1.176 10 0 GDAERM O=C([O-])C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCC3)cs2)CC1 ZINC000032918111 530610232 /nfs/dbraw/zinc/61/02/32/530610232.db2.gz LDCNHSDYCMBOPG-UHFFFAOYSA-N -1 0 386.495 1.860 10 0 GDAERM Cc1cc(=O)[nH]c(-c2cccc([N-]S(=O)(=O)c3ncn(C)c3Cl)c2)n1 ZINC000055601423 530709811 /nfs/dbraw/zinc/70/98/11/530709811.db2.gz GRCPNAXOPDWYSD-UHFFFAOYSA-N -1 0 379.829 1.933 10 0 GDAERM O=C(c1cc(F)c(F)c([O-])c1F)N1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000183311304 530813121 /nfs/dbraw/zinc/81/31/21/530813121.db2.gz HOBSONOEWOMMIF-VIFPVBQESA-N -1 0 378.372 1.450 10 0 GDAERM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[O-])c(Br)c2)C[C@@H](C)O1 ZINC000273805645 532171791 /nfs/dbraw/zinc/17/17/91/532171791.db2.gz XZAIDVJNGCJVNK-RKDXNWHRSA-N -1 0 378.244 1.945 10 0 GDAERM COc1ccc(OC)c(N2C(=Nc3nc(C)cc(C)n3)NC(=O)C[C@H]2C(=O)[O-])c1 ZINC000004702853 204066759 /nfs/dbraw/zinc/06/67/59/204066759.db2.gz APZZZQSUIYBWAU-AWEZNQCLSA-N -1 0 399.407 1.769 10 0 GDAERM COc1ccccc1N1CCN(c2nc3c(c(OCC(=O)[O-])n2)CCC3)CC1 ZINC000073710076 205031439 /nfs/dbraw/zinc/03/14/39/205031439.db2.gz CBWORIDDQOMPQH-UHFFFAOYSA-N -1 0 384.436 1.764 10 0 GDAERM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CF ZINC000098044401 205600064 /nfs/dbraw/zinc/60/00/64/205600064.db2.gz LYBWGROBJJXCJJ-XJKSGUPXSA-N -1 0 382.388 1.436 10 0 GDAERM CCOC(=O)N1CCC(n2c(=O)c3sccc3n(CC(=O)[O-])c2=O)CC1 ZINC000073661088 520934795 /nfs/dbraw/zinc/93/47/95/520934795.db2.gz BDABIALRBBFWDN-UHFFFAOYSA-N -1 0 381.410 1.103 10 0 GDAERM COc1ccc([C@H](C)n2c(=O)c3sccc3n(CC(=O)[O-])c2=O)cc1OC ZINC000073661071 525342697 /nfs/dbraw/zinc/34/26/97/525342697.db2.gz XEXRFWXAMVYNQI-JTQLQIEISA-N -1 0 390.417 1.936 10 0 GDAERM NC(=O)COc1cc(N)c(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1 ZINC000669372365 570372323 /nfs/dbraw/zinc/37/23/23/570372323.db2.gz NSJIHDKQEWJMCD-UHFFFAOYSA-N -1 0 399.812 1.285 10 0 GDAERM CCCC(=O)NCC(=O)[N-]S(=O)(=O)c1cc(Br)ccc1C ZINC000105753487 644611676 /nfs/dbraw/zinc/61/16/76/644611676.db2.gz NVKJTUYRNXRJGC-UHFFFAOYSA-N -1 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977127738 /nfs/dbraw/zinc/12/77/38/977127738.db2.gz HHSQTKUIYFRUJW-FRQCXROJSA-N -1 0 380.441 1.085 10 0 GDAERM Cn1cc(CNS(=O)(=O)c2ccsc2C(=O)[O-])c(Br)n1 ZINC000720618049 978041748 /nfs/dbraw/zinc/04/17/48/978041748.db2.gz KWMDUIPWQWANGU-UHFFFAOYSA-N -1 0 380.245 1.421 10 0 GDAERM CO[C@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2cc(Br)ccc2C)C1 ZINC000037463417 530616154 /nfs/dbraw/zinc/61/61/54/530616154.db2.gz CSEWLBNTWKGHMB-WDEREUQCSA-N -1 0 378.244 1.620 10 0 GDAERM C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)c2ccc(I)cc2)O1 ZINC000185394818 530840890 /nfs/dbraw/zinc/84/08/90/530840890.db2.gz SPPMGNABSQPJQN-LDYMZIIASA-N -1 0 395.218 1.664 10 0 GDAERM C[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2cc(Br)cc3c2OCC3)O1 ZINC000408469293 531245121 /nfs/dbraw/zinc/24/51/21/531245121.db2.gz AVUAGHOGWISMDC-KWQFWETISA-N -1 0 390.255 1.756 10 0 GDAERM CC(C)(CC(=O)[O-])CC(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000004260752 204035512 /nfs/dbraw/zinc/03/55/12/204035512.db2.gz BLHKIFYOFUHDPL-PBHICJAKSA-N -1 0 387.436 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O=C([O-])c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccc(F)cc1)N2 ZINC000006920234 204224477 /nfs/dbraw/zinc/22/44/77/204224477.db2.gz YVQAVVIZCLEXKU-OAHLLOKOSA-N -1 0 378.381 1.872 10 0 GDAERM COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)[N-]c1nccs1 ZINC000012203809 204382398 /nfs/dbraw/zinc/38/23/98/204382398.db2.gz WZLJBGAZGOFPOT-UHFFFAOYSA-N -1 0 381.435 1.996 10 0 GDAERM CC(C)(CO)[C@@H](OS(=O)(=O)[O-])[C@@H](Oc1ccc(Cl)cc1)n1cncn1 ZINC000504110621 527216720 /nfs/dbraw/zinc/21/67/20/527216720.db2.gz YNOOXVXAJRNNHS-QWHCGFSZSA-N -1 0 391.833 1.716 10 0 GDAERM CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)C(=O)[O-] ZINC000032917975 570515747 /nfs/dbraw/zinc/51/57/47/570515747.db2.gz RVLOUYJDPPZMCY-BDJLRTHQSA-N -1 0 380.466 1.763 10 0 GDAERM CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)C(=O)[O-] ZINC000032917944 570515751 /nfs/dbraw/zinc/51/57/51/570515751.db2.gz IRBBHRHPVRLMTQ-OAHLLOKOSA-N -1 0 380.466 1.763 10 0 GDAERM COc1ccc2c(I)c(C(=O)[O-])n(S(C)(=O)=O)c2c1 ZINC000757192861 655035525 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