smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026181368 561771848 /nfs/dbraw/zinc/77/18/48/561771848.db2.gz LGHZBNCTMSQRLE-BPXGVECKSA-O 2 1 654.837 -0.626 1 30 KBEFMP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579291 561804537 /nfs/dbraw/zinc/80/45/37/561804537.db2.gz OVIZBCMXCJAPHP-MNUOIFNESA-N 2 1 643.753 -0.761 1 30 KBEFMP NC(=[NH2+])NCCC[C@@H]1COc2ccc(NC(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2C(=O)NC[C@H]([NH3+])C(=O)N[C@H](Cc2ccccc2)C(=O)N1 ZINC000027092064 561837421 /nfs/dbraw/zinc/83/74/21/561837421.db2.gz QSSDCIXVHHYFJM-VIICAESSSA-N 2 1 698.741 -0.816 1 30 KBEFMP CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000027410032 561856140 /nfs/dbraw/zinc/85/61/40/561856140.db2.gz RVEQTQIYEKZNGG-IRGGMKSGSA-N 2 1 683.859 -0.908 1 30 KBEFMP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028475989 561928164 /nfs/dbraw/zinc/92/81/64/561928164.db2.gz OVIZBCMXCJAPHP-PGXSJUQOSA-N 2 1 643.753 -0.761 1 30 KBEFMP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 ZINC000029338399 562014641 /nfs/dbraw/zinc/01/46/41/562014641.db2.gz FKBRSPHHGIKDSZ-JSRHHAARSA-N 2 1 716.848 -0.504 1 30 KBEFMP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000029339862 562015046 /nfs/dbraw/zinc/01/50/46/562015046.db2.gz KEZPGBIDVCXXJA-JSRHHAARSA-N 2 1 716.848 -0.504 1 30 KBEFMP CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C=O)Cc1cnc[nH]1 ZINC000044281831 562653263 /nfs/dbraw/zinc/65/32/63/562653263.db2.gz HTCHIEONGYAJEY-CQJMVLFOSA-N 2 1 640.790 -0.013 1 30 KBEFMP N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)ON1C(=O)CCC1=O ZINC000082170455 562741468 /nfs/dbraw/zinc/74/14/68/562741468.db2.gz QCBXOMLEINUTBY-UNFRKHOWSA-N 2 1 697.790 -0.470 1 30 KBEFMP NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]([NH3+])CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095542881 562756922 /nfs/dbraw/zinc/75/69/22/562756922.db2.gz WMMWJBFBADMJIK-ZQKWFRRKSA-N 2 1 781.919 -0.398 1 30 KBEFMP CCCC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095543941 562757545 /nfs/dbraw/zinc/75/75/45/562757545.db2.gz WWAYRKCKQJJAQX-IHZBLBIESA-N 2 1 756.913 -0.213 1 30 KBEFMP CCCC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095610278 562784256 /nfs/dbraw/zinc/78/42/56/562784256.db2.gz PURQPLXPSRNFFZ-IHZBLBIESA-N 2 1 801.910 -0.391 1 30 KBEFMP CCCC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095613565 562786382 /nfs/dbraw/zinc/78/63/82/562786382.db2.gz FLOBYZUSYAXMOM-MBEDZMRZSA-N 2 1 770.896 -0.687 1 30 KBEFMP CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC[NH2+]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000096902538 562797488 /nfs/dbraw/zinc/79/74/88/562797488.db2.gz XHKPOXJXGXOAGC-KEOOTSPTSA-N 2 1 661.874 -0.538 1 30 KBEFMP CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cccc2ccccc21)C(=O)NCC(N)=O ZINC000096905087 562798460 /nfs/dbraw/zinc/79/84/60/562798460.db2.gz OTWJVJLUILVCBM-YGXYGYJOSA-N 2 1 781.919 -0.015 1 30 KBEFMP CCCCCCCCCCn1cncc1C[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000096929516 562803083 /nfs/dbraw/zinc/80/30/83/562803083.db2.gz JNPDVWXZEHIABR-VABKMULXSA-N 2 1 606.821 -0.125 1 30 KBEFMP CCCCCCC/C=C/Cn1cncc1C[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000096929517 562803080 /nfs/dbraw/zinc/80/30/80/562803080.db2.gz HFDIMEVJCIQMPD-PTPOIKABSA-N 2 1 604.805 -0.349 1 30 KBEFMP NC(=[NH2+])NCc1cc2c(c(O)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OCCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000103527547 560051123 /nfs/dbraw/zinc/05/11/23/560051123.db2.gz WACJXGFCDBHKGF-LDTWLQNPSA-N 2 1 593.593 -0.636 1 30 biogenic,in-vitro KBEFMP NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@H]3Cc4ccccc4C[NH2+]3)CC(=O)N21)C(=O)c1nccs1 ZINC000139977003 562832808 /nfs/dbraw/zinc/83/28/08/562832808.db2.gz TVPBMEFOUZJGDP-BQJUDKOJSA-N 2 1 566.688 -0.220 1 30 KBEFMP N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCC[NH3+])C(=O)ON1C(=O)CCC1=O ZINC000160869741 562849088 /nfs/dbraw/zinc/84/90/88/562849088.db2.gz QCBXOMLEINUTBY-GCFVYEKYSA-N 2 1 697.790 -0.470 1 30 KBEFMP N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCC[NH3+])C(=O)ON1C(=O)CCC1=O ZINC000160869967 562849061 /nfs/dbraw/zinc/84/90/61/562849061.db2.gz QCBXOMLEINUTBY-JUDWXZBOSA-N 2 1 697.790 -0.470 1 30 KBEFMP COc1cc2cccnc2c(N[C@H](C)CCCNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)CCCNC(N)=[NH2+])c1 ZINC000203342907 562873965 /nfs/dbraw/zinc/87/39/65/562873965.db2.gz YYTJDRZHSJNSCS-DUXKGJEZSA-N 2 1 571.731 -0.141 1 30 KBEFMP COc1cc2cccnc2c(N[C@H](C)CCCNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])c1 ZINC000203344942 562873971 /nfs/dbraw/zinc/87/39/71/562873971.db2.gz YYTJDRZHSJNSCS-QMMLZNLJSA-N 2 1 571.731 -0.141 1 30 KBEFMP