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](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000085544462 553683384 /nfs/dbraw/zinc/68/33/84/553683384.db2.gz NXIHRDNJQWUSLK-KMAVCZJNSA-N -2 0 682.687 0.971 40 5 KCBBRL O=C([O-])CN(CC(=O)[O-])c1cc([N+](=O)[O-])ccc1OCCOc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])CC(=O)[O-] ZINC000095696907 553708393 /nfs/dbraw/zinc/70/83/93/553708393.db2.gz ZTBBOPVWQBKUKX-UHFFFAOYSA-N -4 0 566.432 0.912 40 5 KCBBRL O=C([O-])CN(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1OCCOc1cc([N+](=O)[O-])ccc1N(CC(=O)[O-])CC(=O)[O-] ZINC000100252708 554263506 /nfs/dbraw/zinc/26/35/06/554263506.db2.gz SOGGMLUAAKBFAV-UHFFFAOYSA-N -4 0 566.432 0.912 40 5 KCBBRL O=C([O-])c1nn2cc(-c3n[nH]c(-c4cnc5c([N+](=O)[O-])c(C(=O)[O-])nn5c4)c3[N+](=O)[O-])cnc2c1[N+](=O)[O-] ZINC000101521437 554794063 /nfs/dbraw/zinc/79/40/63/554794063.db2.gz BBEKMVKPBXHVJE-UHFFFAOYSA-N -2 0 525.310 0.950 40 5 KCBBRL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000102181316 554893587 /nfs/dbraw/zinc/89/35/87/554893587.db2.gz VXTVKOWKXXPPNE-DIFLWODMSA-N -2 0 636.659 0.534 40 5 KCBBRL CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000150340984 571458039 /nfs/dbraw/zinc/45/80/39/571458039.db2.gz APPSYVHVOCTIDH-ZBBFOALVSA-N -2 0 686.675 0.436 40 5 KCBBRL CC(C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000255962834 572304261 /nfs/dbraw/zinc/30/42/61/572304261.db2.gz APPSYVHVOCTIDH-FYSJFMMDSA-N -2 0 686.675 0.436 40 5 KCBBRL CC(C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000255962835 572304245 /nfs/dbraw/zinc/30/42/45/572304245.db2.gz APPSYVHVOCTIDH-RVMXKSSSSA-N -2 0 686.675 0.436 40 5 KCBBRL CC(C)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000255962836 572304258 /nfs/dbraw/zinc/30/42/58/572304258.db2.gz APPSYVHVOCTIDH-UWFJBWRYSA-N -2 0 686.675 0.436 40 5 KCBBRL CC(C)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000255962837 572304257 /nfs/dbraw/zinc/30/42/57/572304257.db2.gz APPSYVHVOCTIDH-ZCEQCUDRSA-N -2 0 686.675 0.436 40 5 KCBBRL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000504249954 1066202999 /nfs/dbraw/zinc/20/29/99/1066202999.db2.gz YXEIIOVAGGAMCZ-JAEFGONNSA-N -2 0 634.643 0.384 40 5 KCBBRL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000504249955 1066202921 /nfs/dbraw/zinc/20/29/21/1066202921.db2.gz YXEIIOVAGGAMCZ-UCXISSAOSA-N -2 0 634.643 0.384 40 5 KCBBRL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000504249956 1066202976 /nfs/dbraw/zinc/20/29/76/1066202976.db2.gz YXEIIOVAGGAMCZ-WKKLGKKGSA-N -2 0 634.643 0.384 40 5 KCBBRL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000504249957 1066203103 /nfs/dbraw/zinc/20/31/03/1066203103.db2.gz YXEIIOVAGGAMCZ-XRSGRFKNSA-N -2 0 634.643 0.384 40 5 KCBBRL CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC001529012632 1066286518 /nfs/dbraw/zinc/28/65/18/1066286518.db2.gz FDGCMTAKGVLJGO-BIYDSLDMSA-N -2 0 747.722 0.522 40 5 KCBBRL CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC001529012633 1066286722 /nfs/dbraw/zinc/28/67/22/1066286722.db2.gz FDGCMTAKGVLJGO-HPQIJTKRSA-N -2 0 747.722 0.522 40 5 KCBBRL CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC001529012634 1066286682 /nfs/dbraw/zinc/28/66/82/1066286682.db2.gz FDGCMTAKGVLJGO-ZZXHUEHTSA-N -2 0 747.722 0.522 40 5 KCBBRL CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC001529012638 1066286498 /nfs/dbraw/zinc/28/64/98/1066286498.db2.gz KNKMVACCCNFUDD-CTVDGRRTSA-N -2 0 636.659 0.534 40 5 KCBBRL CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC001529012639 1066286774 /nfs/dbraw/zinc/28/67/74/1066286774.db2.gz KNKMVACCCNFUDD-GECPAALWSA-N -2 0 636.659 0.534 40 5 KCBBRL CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC001529012640 1066287355 /nfs/dbraw/zinc/28/73/55/1066287355.db2.gz KNKMVACCCNFUDD-IUBSTNSRSA-N -2 0 636.659 0.534 40 5 KCBBRL C[C@H](O[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O)O[P@](=O)([O-])OP(=O)([O-])[O-])c1ccccc1[N+](=O)[O-] ZINC001570001172 1066290898 /nfs/dbraw/zinc/29/08/98/1066290898.db2.gz AZMCJDSNKNSXHV-RTBLKEODSA-N -3 0 672.330 0.770 40 5 KCBBRL C[C@H](O[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O)O[P@](=O)([O-])OP(=O)([O-])[O-])c1ccccc1[N+](=O)[O-] ZINC001570001173 1066290763 /nfs/dbraw/zinc/29/07/63/1066290763.db2.gz AZMCJDSNKNSXHV-SFKHOTKRSA-N -3 0 672.330 0.770 40 5 KCBBRL