smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)OCCn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC ZINC000008426133 553017853 /nfs/dbraw/zinc/01/78/53/553017853.db2.gz FJJDFWFMTJCZBG-UHFFFAOYSA-N 0 3 502.528 -0.274 50 0 KBAAHN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008733256 553130417 /nfs/dbraw/zinc/13/04/17/553130417.db2.gz VTWYEHITKKUTPR-QXCFHYIPSA-N 0 3 505.620 -0.575 50 0 biogenic KBAAHN CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008733257 553130441 /nfs/dbraw/zinc/13/04/41/553130441.db2.gz VTWYEHITKKUTPR-LULLPPNCSA-N 0 3 505.620 -0.575 50 0 biogenic KBAAHN COc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CCNCC4)n3C)n(C)c2=O)cc(OC)c1OC ZINC000008836852 553163539 /nfs/dbraw/zinc/16/35/39/553163539.db2.gz ZITIHIBGJFOYFO-UHFFFAOYSA-N 0 3 502.528 -0.274 50 0 KBAAHN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008952494 1066210693 /nfs/dbraw/zinc/21/06/93/1066210693.db2.gz VTWYEHITKKUTPR-WNHJNPCNSA-N 0 3 505.620 -0.575 50 0 KBAAHN C(COCCN1CCOCCOCCOCC1)OCCOCCN1CCOCCOCCOCC1 ZINC000013595709 553477146 /nfs/dbraw/zinc/47/71/46/553477146.db2.gz JCSFMAIRZBDFCR-UHFFFAOYSA-N 0 3 508.653 -0.233 50 0 KBAAHN O=C(Cn1c[n+](N=[N+]([O-])[O-])cn1)Nc1cc(C(F)(F)F)cc(NC(=O)Cn2c[n+](N=[N+]([O-])[O-])cn2)c1Cl ZINC000033354096 553928553 /nfs/dbraw/zinc/92/85/53/553928553.db2.gz MKYPOJWEOSGUPI-UHFFFAOYSA-P 0 3 550.802 -0.925 50 0 KBAAHN O=C(Cn1c[n+](N=[N+]([O-])[O-])cn1)Nc1cc(C(F)(F)F)cc(NC(=O)Cn2c[n+]([N-][N+](=O)[O-])cn2)c1Cl ZINC000033354096 553928549 /nfs/dbraw/zinc/92/85/49/553928549.db2.gz MKYPOJWEOSGUPI-UHFFFAOYSA-P 0 3 550.802 -0.925 50 0 KBAAHN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000033388682 1066211854 /nfs/dbraw/zinc/21/18/54/1066211854.db2.gz VTWYEHITKKUTPR-BVBHFADKSA-N 0 3 505.620 -0.785 50 0 KBAAHN Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(S(C)(=O)=O)CC1 ZINC000085877828 553689350 /nfs/dbraw/zinc/68/93/50/553689350.db2.gz WLIWZNNCNYPKJJ-MSOLQXFVSA-N 0 3 503.625 -0.051 50 0 biogenic KBAAHN CSCC[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)[O-] ZINC000100684977 554449293 /nfs/dbraw/zinc/44/92/93/554449293.db2.gz UWTASUKCZNGRDU-BZZMCLGOSA-N 0 3 523.660 -0.868 50 0 KBAAHN N[C@H](Cc1ccccc1)C(=O)NCC(=O)N1CCOCCOCCN(C(=O)CNC(=O)[C@@H](N)Cc2ccccc2)CCOCCOCC1 ZINC000150478940 571511555 /nfs/dbraw/zinc/51/15/55/571511555.db2.gz MDWRYTODJGKNMC-RNPORBBMSA-N 0 3 670.808 -0.904 50 0 KBAAHN N[C@H](Cc1ccccc1)C(=O)NCC(=O)N1CCOCCOCCN(C(=O)CNC(=O)[C@H](N)Cc2ccccc2)CCOCCOCC1 ZINC000150478945 571511644 /nfs/dbraw/zinc/51/16/44/571511644.db2.gz MDWRYTODJGKNMC-LOYHVIPDSA-N 0 3 670.808 -0.904 50 0 KBAAHN N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCOCCOCCN(C(=O)CNC(=O)[C@@H](N)Cc2ccccc2)CCOCCOCC1 ZINC000150478949 571511536 /nfs/dbraw/zinc/51/15/36/571511536.db2.gz MDWRYTODJGKNMC-KYJUHHDHSA-N 0 3 670.808 -0.904 50 0 KBAAHN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000504389113 1066212614 /nfs/dbraw/zinc/21/26/14/1066212614.db2.gz VTWYEHITKKUTPR-NQYYFHDYSA-N 0 3 505.620 -0.575 50 0 KBAAHN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000504389114 1066212641 /nfs/dbraw/zinc/21/26/41/1066212641.db2.gz VTWYEHITKKUTPR-YSHGAJCASA-N 0 3 505.620 -0.575 50 0 KBAAHN CC(C)C[C@@H]1NC(=O)CN(C(=O)[C@@H](N)Cc2cnc[nH]2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O ZINC000952855880 1066214901 /nfs/dbraw/zinc/21/49/01/1066214901.db2.gz LCBKHMQITSSAMK-HCUBDLJJSA-N 0 3 582.706 -0.657 50 0 KBAAHN C[C@@H](N)C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C1 ZINC000952856294 1066215558 /nfs/dbraw/zinc/21/55/58/1066215558.db2.gz WYCMCWGKDFBUNO-PDRYSNMOSA-N 0 3 617.707 -0.810 50 0 KBAAHN C[C@H](N)C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C1 ZINC000952856296 1066215352 /nfs/dbraw/zinc/21/53/52/1066215352.db2.gz WYCMCWGKDFBUNO-ZJFGAQDMSA-N 0 3 617.707 -0.810 50 0 KBAAHN COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)CN)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952858180 1066218568 /nfs/dbraw/zinc/21/85/68/1066218568.db2.gz WSCRBSSIHXBLPL-LXHIVTORSA-N 0 3 630.747 -0.037 50 0 KBAAHN CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(C(=O)CN)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952862067 1066219875 /nfs/dbraw/zinc/21/98/75/1066219875.db2.gz JEVLNMDUDZRKIA-LXHIVTORSA-N 0 3 590.722 -0.792 50 0 KBAAHN CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(C(=O)[C@H](C)N)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952862087 1066219727 /nfs/dbraw/zinc/21/97/27/1066219727.db2.gz KKMNKCNHHQBSNT-XJYXKXMRSA-N 0 3 604.749 -0.404 50 0 KBAAHN CC(C)[C@H]1NC(=O)CN(C(=O)CN2CCCCCCC2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952868603 1066222375 /nfs/dbraw/zinc/22/23/75/1066222375.db2.gz CVUDOUVTSASKPX-CEWMONMZSA-N 0 3 600.761 -0.055 50 0 KBAAHN