smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O ZINC000013537861 560218882 /nfs/dbraw/zinc/21/88/82/560218882.db2.gz UVSYURUCZPPUQD-MACXSXHHSA-N 0 1 434.302 -2.993 1 0 in-vitro,metabolite IAAFMN NCC(=O)NCC(=O)Nc1c(Cl)c(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O ZINC000013800644 563007703 /nfs/dbraw/zinc/00/77/03/563007703.db2.gz NFGGAIZJSZLPOX-UHFFFAOYSA-N 0 1 434.283 -1.698 1 0 IAAFMN CCN(C(=O)CNC(=O)CN)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000013800680 563007696 /nfs/dbraw/zinc/00/76/96/563007696.db2.gz FIILXIFYOLLKPV-WPRPVWTQSA-N 0 1 438.553 -1.074 1 0 IAAFMN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(=O)N(CCO)C(=O)N1 ZINC000026184426 563029740 /nfs/dbraw/zinc/02/97/40/563029740.db2.gz QFXWGINSCZORIE-AVGNSLFASA-N 0 1 435.441 -2.784 1 0 IAAFMN CCCN1C(=O)C[C@@H](C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O ZINC000026253389 563030073 /nfs/dbraw/zinc/03/00/73/563030073.db2.gz PMFZEXFSORBYMD-BFHYXJOUSA-N 0 1 433.469 -1.366 1 0 IAAFMN CC(C)N1C(=O)C[C@@H](C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O ZINC000026260777 563030264 /nfs/dbraw/zinc/03/02/64/563030264.db2.gz YXVMKWIPGWYTDG-BFHYXJOUSA-N 0 1 433.469 -1.368 1 0 IAAFMN CN(C)C(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(=O)N(C)C(=O)N1 ZINC000026262569 563030260 /nfs/dbraw/zinc/03/02/60/563030260.db2.gz UCYOEQDWYUGWGB-BFHYXJOUSA-N 0 1 433.469 -1.544 1 0 IAAFMN NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(=O)N(CCF)C(=O)N1 ZINC000026265658 563030331 /nfs/dbraw/zinc/03/03/31/563030331.db2.gz MPDBLYBOXMCSGP-YNEHKIRRSA-N 0 1 437.432 -1.807 1 0 IAAFMN CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Oc1nn[nH]n1)C(C)C ZINC000026976345 563038529 /nfs/dbraw/zinc/03/85/29/563038529.db2.gz FKDBIITUDNKYRY-AVGNSLFASA-N 0 1 427.462 -1.726 1 0 IAAFMN CCCc1c(=O)[nH]c(=O)[nH]c1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000028769872 563064334 /nfs/dbraw/zinc/06/43/34/563064334.db2.gz IBTVPCILLPNESF-QWHCGFSZSA-N 0 1 431.453 -1.444 1 0 IAAFMN CCC[C@H]1C(=O)N(CS(=O)(=O)[N-][C@@H](CCCC[NH3+])C(=O)OC)S(=O)(=O)N1C ZINC000029132980 563075821 /nfs/dbraw/zinc/07/58/21/563075821.db2.gz JRCRVPTVKRIFMH-RYUDHWBXSA-N 0 1 428.533 -1.279 1 0 IAAFMN CCC[C@@H]1C(=O)N(CS(=O)(=O)[N-][C@@H](CCCC[NH3+])C(=O)OC)S(=O)(=O)N1C ZINC000029132982 563075826 /nfs/dbraw/zinc/07/58/26/563075826.db2.gz JRCRVPTVKRIFMH-NWDGAFQWSA-N 0 1 428.533 -1.279 1 0 IAAFMN NC1=NC(=O)[C@H]2C[C@@H](C[NH2+]2)NC(=O)C[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)[O-])CCCN1 ZINC000029133240 563075934 /nfs/dbraw/zinc/07/59/34/563075934.db2.gz HWQCIVMCAIEOPT-XWLWVQCSSA-N 0 1 440.461 -4.539 1 0 in-vivo IAAFMN CCN(C(=O)CNC(=O)CN)[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000039034475 563098721 /nfs/dbraw/zinc/09/87/21/563098721.db2.gz FIILXIFYOLLKPV-WCBMZHEXSA-N 0 1 438.553 -1.074 1 0 IAAFMN CCN(C(=O)CNC(=O)CN)[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000039034476 563098740 /nfs/dbraw/zinc/09/87/40/563098740.db2.gz FIILXIFYOLLKPV-PSASIEDQSA-N 0 1 438.553 -1.074 1 0 IAAFMN CCN(C(=O)CNC(=O)CN)[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000039034477 563098672 /nfs/dbraw/zinc/09/86/72/563098672.db2.gz FIILXIFYOLLKPV-SCZZXKLOSA-N 0 1 438.553 -1.074 1 0 IAAFMN C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000040873677 563109187 /nfs/dbraw/zinc/10/91/87/563109187.db2.gz QKIWFUIYURCYKQ-RCBQFDQVSA-N 0 1 437.497 -1.419 1 0 IAAFMN C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O ZINC000040897885 563110689 /nfs/dbraw/zinc/11/06/89/563110689.db2.gz JBFXCVMIVLFHDN-BJDJZHNGSA-N 0 1 441.489 -3.948 1 0 IAAFMN N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999528 563135179 /nfs/dbraw/zinc/13/51/79/563135179.db2.gz PWDIELLDTHBLLN-MVGUPFISSA-N 0 1 445.432 -1.971 1 0 IAAFMN N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999530 563135170 /nfs/dbraw/zinc/13/51/70/563135170.db2.gz PWDIELLDTHBLLN-HKYLLPEISA-N 0 1 445.432 -1.971 1 0 IAAFMN N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999532 563135195 /nfs/dbraw/zinc/13/51/95/563135195.db2.gz PWDIELLDTHBLLN-OKUKHQHISA-N 0 1 445.432 -1.971 1 0 IAAFMN N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999534 563135184 /nfs/dbraw/zinc/13/51/84/563135184.db2.gz PWDIELLDTHBLLN-JFPKKSTOSA-N 0 1 445.432 -1.971 1 0 IAAFMN Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)c[n+]2[C@@H]1O[C@H](CO[P@H](=O)[O-])[C@@H](O)[C@H]1O ZINC000049019676 563135612 /nfs/dbraw/zinc/13/56/12/563135612.db2.gz GRVYMYFXZTVXNB-XNIJJKJLSA-O 0 1 438.357 -1.340 1 0 IAAFMN CCC[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)/C=C/C(=O)OC)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000058549386 563144418 /nfs/dbraw/zinc/14/44/18/563144418.db2.gz SKCWKLZQYOYZDG-PDSHNHIRSA-N 0 1 446.526 -1.234 1 0 IAAFMN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CC(=O)N(CCO)C(=O)N1 ZINC000095680245 563194341 /nfs/dbraw/zinc/19/43/41/563194341.db2.gz QFXWGINSCZORIE-AGIUHOORSA-N 0 1 435.441 -2.784 1 0 IAAFMN NC(=O)c1ncn([C@@H]2O[C@H](CNCc3cnc(N4CCOCC4)s3)[C@@H](O)[C@H]2O)n1 ZINC000061931287 563150718 /nfs/dbraw/zinc/15/07/18/563150718.db2.gz UTGSQHKVMICXPK-RTWAVKEYSA-N 0 1 425.471 -1.921 3 0 IAAFMN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)COCc2ccccc2)[C@@H](O)[C@H]1O ZINC000061945082 563151109 /nfs/dbraw/zinc/15/11/09/563151109.db2.gz XJRRTGLFZPFRQT-WUMBASEESA-N 0 1 443.464 -1.312 3 0 IAAFMN