smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O ZINC000003830430 552418942 /nfs/dbraw/zinc/41/89/42/552418942.db2.gz GCFBRXLSHGKWDP-ZMPRRUGASA-N -1 0 645.680 -1.112 40 0 in-man KAABRM CO[C@@]1(NC(=O)CSC[C@H]([NH3+])C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21 ZINC000003871929 1066228093 /nfs/dbraw/zinc/22/80/93/1066228093.db2.gz JSDXOWVAHXDYCU-YOPRPIMNSA-N -1 0 519.587 -1.840 40 0 in-man KAABRM CO[C@]1(NC(=O)CSC[C@H]([NH3+])C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21 ZINC000003871931 552421009 /nfs/dbraw/zinc/42/10/09/552421009.db2.gz JSDXOWVAHXDYCU-OJYXWISLSA-N -1 0 519.587 -1.840 40 0 KAABRM CO[C@]1(NC(=O)CSC[C@H]([NH3+])C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21 ZINC000003871932 552421017 /nfs/dbraw/zinc/42/10/17/552421017.db2.gz JSDXOWVAHXDYCU-OCDRQSPJSA-N -1 0 519.587 -1.840 40 0 KAABRM NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[S@](=O)C[C@@H](C(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000003915683 552421845 /nfs/dbraw/zinc/42/18/45/552421845.db2.gz DMXRDQJVBMEHPP-HKNZWXBESA-N -1 0 668.686 -4.425 40 0 KAABRM CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(N)=O)[C@@H](C)O ZINC000003920687 552422241 /nfs/dbraw/zinc/42/22/41/552422241.db2.gz JJSYIUAIQSRVQR-JGYFSPFDSA-N -1 0 522.508 -4.964 40 0 in-man KAABRM CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)C(=O)C1=O ZINC000003977813 552424195 /nfs/dbraw/zinc/42/41/95/552424195.db2.gz GCFBRXLSHGKWDP-VVBPWWLESA-N -1 0 645.680 -1.112 40 0 KAABRM CC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cn(C)cn2)CCN1C(=O)COCC(=O)[O-])C(N)=O ZINC000004151585 552443220 /nfs/dbraw/zinc/44/32/20/552443220.db2.gz JSAQDRCTIYMEFU-ZNMIVQPWSA-N -1 0 516.577 -1.825 40 0 biogenic,in-vitro KAABRM 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CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)[O-])C(C)C ZINC000098177426 554176885 /nfs/dbraw/zinc/17/68/85/554176885.db2.gz JSWFXXIOORJPRY-SFQLLKQMSA-N -1 0 520.536 -3.689 40 0 KAABRM Cc1cn([C@H]2C[C@H](O[P@@](=O)([O-])OC[C@@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000100054988 554195851 /nfs/dbraw/zinc/19/58/51/554195851.db2.gz FCXGCSBZKOHCLB-RWHKXBQASA-N -1 0 546.426 -1.866 40 0 KAABRM C/C=C1\CN(C(=O)[C@H](NC(=O)[C@@H](N)[C@H](O)[C@@H](O)COC(N)=O)[C@H]2O[C@@H](n3cc(CO)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1C(=O)[O-] ZINC000100072149 554202158 /nfs/dbraw/zinc/20/21/58/554202158.db2.gz PQAGMWMKVWTHJU-GXVCJQRISA-N -1 0 616.537 -6.481 40 0 KAABRM C/C=C1\CN(C(=O)[C@H](NC(=O)[C@@H](N)[C@H](O)[C@@H](O)COC(N)=O)[C@H]2O[C@@H](n3cc(CO)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1C(=O)[O-] ZINC000100072152 554202131 /nfs/dbraw/zinc/20/21/31/554202131.db2.gz PQAGMWMKVWTHJU-BQACLSDUSA-N -1 0 616.537 -6.481 40 0 KAABRM C/C=C1\CN(C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](O)[C@@H](O)COC(N)=O)[C@H]2O[C@@H](n3cc(CO)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1C(=O)[O-] ZINC000100072156 554202148 /nfs/dbraw/zinc/20/21/48/554202148.db2.gz PQAGMWMKVWTHJU-XPOOZVHCSA-N -1 0 616.537 -6.481 40 0 KAABRM C/C=C1\CN(C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](O)[C@@H](O)COC(N)=O)[C@H]2O[C@@H](n3cc(CO)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1C(=O)[O-] ZINC000100072159 554202076 /nfs/dbraw/zinc/20/20/76/554202076.db2.gz PQAGMWMKVWTHJU-QPHAYPEISA-N -1 0 616.537 -6.481 40 0 KAABRM O=C([O-])CCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O ZINC000104530503 571381431 /nfs/dbraw/zinc/38/14/31/571381431.db2.gz WKTGEZMXNNBFEZ-UHFFFAOYSA-N -1 0 504.533 -1.008 40 0 KAABRM CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000150345009 571459756 /nfs/dbraw/zinc/45/97/56/571459756.db2.gz FBSIBBLIIBINON-FRSCJGFNSA-N -1 0 776.845 -2.363 40 0 KAABRM 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