smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCCOCCOCCC[NH2+]CC(=O)N1CCN(C(=O)C[NH2+]CCCOCCOCCOCC)CC1 ZINC000004946100 552490079 /nfs/dbraw/zinc/49/00/79/552490079.db2.gz BLZDEDBZJAMYSD-UHFFFAOYSA-N 2 0 548.722 -0.244 40 0 KBABRP NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)C1CC[NH2+]CC1 ZINC000012605007 553402396 /nfs/dbraw/zinc/40/23/96/553402396.db2.gz ZEAMWEDKPSSSPG-FCHUYYIVSA-N 2 0 504.676 -0.035 40 0 biogenic,in-vitro KBABRP CSCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000014953720 553522423 /nfs/dbraw/zinc/52/24/23/553522423.db2.gz WCSPDMCSKYUFBX-XQUALCHDSA-N 2 0 598.774 -0.245 40 0 KBABRP NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)C1CC[NH2+]CC1 ZINC000067902404 554535546 /nfs/dbraw/zinc/53/55/46/554535546.db2.gz DFPGQMXOCNBVBE-DNQXCXABSA-N 2 0 537.665 -0.281 40 0 biogenic,in-vitro KBABRP CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000071788418 553638845 /nfs/dbraw/zinc/63/88/45/553638845.db2.gz XJIGHDDAHNVJTC-PMACEKPBSA-N 2 0 558.640 -0.462 40 0 KBABRP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc12 ZINC000085544668 553683428 /nfs/dbraw/zinc/68/34/28/553683428.db2.gz GWQJHZHFUZJSAA-FKBYEOEOSA-N 2 0 715.813 -0.305 40 0 KBABRP CSCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000103654411 555461266 /nfs/dbraw/zinc/46/12/66/555461266.db2.gz WCSPDMCSKYUFBX-NEWJYFPISA-N 2 0 598.774 -0.245 40 0 KBABRP CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000150340674 571457947 /nfs/dbraw/zinc/45/79/47/571457947.db2.gz ZVPQHIMGLOTCBK-CQJMVLFOSA-N 2 0 701.826 -0.570 40 0 KBABRP CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)CF ZINC000150341194 571458036 /nfs/dbraw/zinc/45/80/36/571458036.db2.gz DYQKGOBRZWMAHV-LCXINAFSSA-N 2 0 676.795 -0.037 40 0 in-vitro KBABRP NC(=O)[C@H]1CCCN1C(=O)c1ccc[n+](Cc2cc(C[n+]3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)cc(C[n+]3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)c2)c1 ZINC000150405486 571479322 /nfs/dbraw/zinc/47/93/22/571479322.db2.gz KKGBTKWJGQFZOV-KUFDTJSHSA-Q 3 0 774.903 -0.036 40 0 KBABRP NC(=O)[C@H]1CCCN1C(=O)c1ccc[n+](Cc2cc(C[n+]3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)cc(C[n+]3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)c2)c1 ZINC000150405491 571479276 /nfs/dbraw/zinc/47/92/76/571479276.db2.gz KKGBTKWJGQFZOV-LBYVEUBFSA-Q 3 0 774.903 -0.036 40 0 KBABRP NC(=O)[C@H]1CCCN1C(=O)c1ccc[n+](Cc2cc(C[n+]3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)cc(C[n+]3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)c2)c1 ZINC000150405500 571479299 /nfs/dbraw/zinc/47/92/99/571479299.db2.gz KKGBTKWJGQFZOV-QGBCWPEESA-Q 3 0 774.903 -0.036 40 0 KBABRP Cn1cc(C(=O)NCCC(N)=[NH2+])cc1NC(=O)C1=[N+](C)CC(NC(=O)c2cccc(C(=O)NC3=C[N+](C)=C(C(=O)Nc4cc(C(=O)NCCC(N)=[NH2+])cn4C)C3)c2)=C1 ZINC000150431373 571493525 /nfs/dbraw/zinc/49/35/25/571493525.db2.gz VPMDFOPTLBEMCF-UHFFFAOYSA-P 4 0 794.878 -0.478 40 0 KBABRP [NH3+]CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[NH3+] ZINC000214943433 571581910 /nfs/dbraw/zinc/58/19/10/571581910.db2.gz TZQCFDTWLKAGLL-UHFFFAOYSA-N 2 0 544.683 -0.914 40 0 KBABRP [NH3+]CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[NH3+] ZINC000214943479 571581870 /nfs/dbraw/zinc/58/18/70/571581870.db2.gz YMQALIUBVKNYIJ-UHFFFAOYSA-N 2 0 500.630 -0.930 40 0 KBABRP O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CCOCC3)N1)[C@@H](O)[C@H]2O ZINC000225444115 571814904 /nfs/dbraw/zinc/81/49/04/571814904.db2.gz PWJJJPZCMYCKKK-NRTHNPGXSA-N 2 0 594.656 -0.375 40 0 KBABRP C[NH+]1CCC(N2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](CN(Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)CC1 ZINC000225444171 571814954 /nfs/dbraw/zinc/81/49/54/571814954.db2.gz SFYPXUSCDNKLJE-QBCYUDNPSA-N 2 0 607.699 -0.460 40 0 KBABRP CO[C@@H]1CCCN(C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])Cc2ccccc2)[C@@H]1CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000585293342 1066203281 /nfs/dbraw/zinc/20/32/81/1066203281.db2.gz FFSFDVWRYKRIKW-AMGAHSPLSA-N 2 0 618.780 -0.211 40 0 KBABRP C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H](OC)[C@@H]1CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000585293524 1066203054 /nfs/dbraw/zinc/20/30/54/1066203054.db2.gz IMJWQQDKMHOMGG-KEOOTSPTSA-N 2 0 618.780 -0.340 40 0 KBABRP C[NH2+][C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CC[C@H](OC)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C1 ZINC000585294964 1066203568 /nfs/dbraw/zinc/20/35/68/1066203568.db2.gz WNGVCDONMNZRSH-MQZWXTIWSA-N 2 0 618.780 -0.483 40 0 KBABRP C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CC[C@H](OC)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C1 ZINC000585294965 1066203768 /nfs/dbraw/zinc/20/37/68/1066203768.db2.gz WNGVCDONMNZRSH-RYWAYVEBSA-N 2 0 618.780 -0.483 40 0 KBABRP CO[C@H]1CCCN(C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc2ccccc2)[C@H]1CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000585294980 1066203553 /nfs/dbraw/zinc/20/35/53/1066203553.db2.gz XJHRZMQOFYIGFY-LSBAASHUSA-N 2 0 604.753 -0.601 40 0 KBABRP CO[C@H]1CCN(C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc2ccccc2)C[C@H]1CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000585295019 1066203689 /nfs/dbraw/zinc/20/36/89/1066203689.db2.gz YFOKJSYUUHHKIE-DFWAIWNTSA-N 2 0 604.753 -0.744 40 0 KBABRP