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-])[C@@]1(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CCSC1 ZINC000262178294 939061244 /nfs/dbraw/zinc/06/12/44/939061244.db2.gz OLNUPQBVGAAEKM-ADLMAVQZSA-N -1 0 392.433 0.887 10 0 GCAERM O=C([O-])C1(NC(=O)NCc2ccccc2-n2cccn2)CCS(=O)(=O)CC1 ZINC000566539875 939354998 /nfs/dbraw/zinc/35/49/98/939354998.db2.gz KXWZJQWBYYNWBD-UHFFFAOYSA-N -1 0 392.437 0.704 10 0 GCAERM C[C@]1(C(=O)[N-]S(=O)(=O)c2cc3c(cc2Cl)OCCO3)CCC(=O)NC1 ZINC000408476959 530132322 /nfs/dbraw/zinc/13/23/22/530132322.db2.gz DBWUUHFLULNCMF-HNNXBMFYSA-N -1 0 388.829 0.832 10 0 GCAERM C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccc3c2OC(F)(F)O3)CCC(=O)NC1 ZINC000408499706 530136425 /nfs/dbraw/zinc/13/64/25/530136425.db2.gz MKLISOKYNXQJMU-CYBMUJFWSA-N -1 0 376.337 0.729 10 0 GCAERM CNS(=O)(=O)c1cccc([N-]S(=O)(=O)c2cnn(CC(F)F)c2)c1 ZINC000556347421 530174713 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531106848 /nfs/dbraw/zinc/10/68/48/531106848.db2.gz XHAYRSMAKUXYHM-UHFFFAOYSA-N -1 0 384.501 0.325 10 0 GCAERM CCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(CC)CC(=O)[O-])c(OC)c1 ZINC000548238752 531112879 /nfs/dbraw/zinc/11/28/79/531112879.db2.gz NVQGJLUTKLNSIW-UHFFFAOYSA-N -1 0 394.471 0.942 10 0 GCAERM CS(=O)(=O)c1nc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)n[n-]1 ZINC000439154117 531159292 /nfs/dbraw/zinc/15/92/92/531159292.db2.gz RANFGKQBTBUTNU-UHFFFAOYSA-N -1 0 384.805 0.644 10 0 GCAERM Cn1cc([N-]S(=O)(=O)c2ccsc2C(=O)NCc2cn(C)nn2)cn1 ZINC000679982791 531158932 /nfs/dbraw/zinc/15/89/32/531158932.db2.gz CTSLYECUPYPLFK-UHFFFAOYSA-N -1 0 381.443 0.341 10 0 GCAERM COC[C@](C)(CO)NC(=O)c1cc([N-]S(C)(=O)=O)c(OC)c(OC)c1 ZINC000681078342 531164206 /nfs/dbraw/zinc/16/42/06/531164206.db2.gz KIGYPHVSRBTPFO-HNNXBMFYSA-N -1 0 376.431 0.203 10 0 GCAERM CCO[C@@H]1C[C@](NC(=O)NCCCN(C)S(C)(=O)=O)(C(=O)[O-])C1(C)C ZINC000684721039 531187010 /nfs/dbraw/zinc/18/70/10/531187010.db2.gz LNGDIDLBPBIWOX-ABAIWWIYSA-N -1 0 379.479 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CC(=O)N1CC[C@@H](CNC(=O)c2cnc(I)c([O-])c2)C1 ZINC000822974085 642020091 /nfs/dbraw/zinc/02/00/91/642020091.db2.gz XBZZUPLKZYJQJK-VIFPVBQESA-N -1 0 389.193 0.990 10 0 GCAERM CCN(CC)S(=O)(=O)CC(=O)[N-]S(=O)(=O)c1cc(C)cc(C)c1OC ZINC000800413256 642081404 /nfs/dbraw/zinc/08/14/04/642081404.db2.gz GFBLHEQEQLXBIP-UHFFFAOYSA-N -1 0 392.499 0.789 10 0 GCAERM CCS(=O)(=O)c1cccc(C(=O)[N-]S(=O)(=O)c2cnc3n2CCC3)c1 ZINC000802210085 642149468 /nfs/dbraw/zinc/14/94/68/642149468.db2.gz ATSNQRCNHKSXQU-UHFFFAOYSA-N -1 0 383.451 0.742 10 0 GCAERM CC(=O)N1CCCC[C@@H]1CCS(=O)(=O)N1CC(C)(C)OC[C@H]1C(=O)[O-] ZINC000837292279 642270423 /nfs/dbraw/zinc/27/04/23/642270423.db2.gz OHKOPNWLNBSZDU-KGLIPLIRSA-N -1 0 376.475 0.671 10 0 GCAERM CC(=O)N1CCCC[C@@H]1CCS(=O)(=O)N1CCC[C@H]([C@H](O)C(=O)[O-])C1 ZINC000849218843 642625353 /nfs/dbraw/zinc/62/53/53/642625353.db2.gz KIZHAVLFBTWMFH-ZNMIVQPWSA-N -1 0 376.475 0.265 10 0 GCAERM CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCN2CC(F)(F)F)CC1 ZINC000851136675 642709013 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