smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1cc(N)[nH+]c(SCc2nnc(CSc3nc(N)cc(N)[nH+]3)n2N)n1 ZINC000020428856 207191803 /nfs/dbraw/zinc/19/18/03/207191803.db2.gz KWDVDUIKHLIRNQ-UHFFFAOYSA-N 2 2 392.478 -0.515 10 0 GBAELP CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000034241936 206305213 /nfs/dbraw/zinc/30/52/13/206305213.db2.gz CHWRZUGUMAMTFC-IHRRRGAJSA-N 2 2 382.465 -0.881 10 0 GBAELP CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000034241936 206305208 /nfs/dbraw/zinc/30/52/08/206305208.db2.gz CHWRZUGUMAMTFC-IHRRRGAJSA-N 2 2 382.465 -0.881 10 0 GBAELP CS(=O)(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ncccn2)CC1 ZINC000067870864 291095723 /nfs/dbraw/zinc/09/57/23/291095723.db2.gz KVKGRHOLHZFAKC-YESZJQIVSA-N 2 2 394.545 -0.142 10 0 biogenic GBAELP CN(CC(=O)N1CCOCC1)C(=O)C[NH+]1CCC(Cc2[nH+]ccn2C)CC1 ZINC000155172441 1072448684 /nfs/dbraw/zinc/44/86/84/1072448684.db2.gz VCCKHCWWMWQBHF-UHFFFAOYSA-N 2 2 377.489 -0.008 10 0 GBAELP CC[NH+]1CCC(n2nccc2NC(=O)C(=O)NC[C@@H]2C[NH+]3CCN2CC3)CC1 ZINC000180183112 1073867297 /nfs/dbraw/zinc/86/72/97/1073867297.db2.gz PRXPABOQZOVMQA-MRXNPFEDSA-N 2 2 389.504 -0.406 10 0 GBAELP CC[NH+]1CCC(n2nccc2NC(=O)C(=O)NC[C@H]2C[NH+]3CCN2CC3)CC1 ZINC000180183131 1073867337 /nfs/dbraw/zinc/86/73/37/1073867337.db2.gz PRXPABOQZOVMQA-INIZCTEOSA-N 2 2 389.504 -0.406 10 0 GBAELP CN1CC[NH+]([C@@H]2CCCCN(C(=O)NCCC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000180391789 1073866981 /nfs/dbraw/zinc/86/69/81/1073866981.db2.gz NTMHXKIZVZRWAA-GOSISDBHSA-N 2 2 394.564 -0.038 10 0 GBAELP CN1CC[NH+]([C@H]2CCCCN(C(=O)NCCC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000180391807 1073867465 /nfs/dbraw/zinc/86/74/65/1073867465.db2.gz NTMHXKIZVZRWAA-SFHVURJKSA-N 2 2 394.564 -0.038 10 0 GBAELP C[C@H](O)C[N@H+]1CCN(C(=O)CC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)C[C@@H]1C ZINC000329629646 1072525165 /nfs/dbraw/zinc/52/51/65/1072525165.db2.gz VDBUKBNZPREEKO-BZSNNMDCSA-N 2 2 396.532 -0.387 10 0 GBAELP C[C@H](O)C[N@@H+]1CCN(C(=O)CC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)C[C@@H]1C ZINC000329629646 1072525154 /nfs/dbraw/zinc/52/51/54/1072525154.db2.gz VDBUKBNZPREEKO-BZSNNMDCSA-N 2 2 396.532 -0.387 10 0 GBAELP C[C@H](O)C[N@H+]1CCN(C(=O)CC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)C[C@H]1C ZINC000329629647 1072524643 /nfs/dbraw/zinc/52/46/43/1072524643.db2.gz VDBUKBNZPREEKO-FGTMMUONSA-N 2 2 396.532 -0.387 10 0 GBAELP C[C@H](O)C[N@@H+]1CCN(C(=O)CC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)C[C@H]1C ZINC000329629647 1072524636 /nfs/dbraw/zinc/52/46/36/1072524636.db2.gz VDBUKBNZPREEKO-FGTMMUONSA-N 2 2 396.532 -0.387 10 0 GBAELP C[C@H](O)C[N@H+]1CCN(C(=O)CC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)C[C@@H]1C ZINC000329629648 1072524612 /nfs/dbraw/zinc/52/46/12/1072524612.db2.gz VDBUKBNZPREEKO-OKZBNKHCSA-N 2 2 396.532 -0.387 10 0 GBAELP C[C@H](O)C[N@@H+]1CCN(C(=O)CC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)C[C@@H]1C ZINC000329629648 1072524604 /nfs/dbraw/zinc/52/46/04/1072524604.db2.gz VDBUKBNZPREEKO-OKZBNKHCSA-N 2 2 396.532 -0.387 10 0 GBAELP C[C@H](O)C[N@H+]1CCN(C(=O)CC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)C[C@H]1C ZINC000329629649 1072524685 /nfs/dbraw/zinc/52/46/85/1072524685.db2.gz VDBUKBNZPREEKO-SQNIBIBYSA-N 2 2 396.532 -0.387 10 0 GBAELP C[C@H](O)C[N@@H+]1CCN(C(=O)CC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)C[C@H]1C ZINC000329629649 1072524680 /nfs/dbraw/zinc/52/46/80/1072524680.db2.gz VDBUKBNZPREEKO-SQNIBIBYSA-N 2 2 396.532 -0.387 10 0 GBAELP CC(C)[NH+]1CCO[C@@H](CN2CCN(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)CC2)C1 ZINC000332896949 1073937796 /nfs/dbraw/zinc/93/77/96/1073937796.db2.gz OSKLKSURVQIHGX-MSOLQXFVSA-N 2 2 383.537 -0.247 10 0 GBAELP CC(C)[NH+]1CCO[C@@H](CN2CCN(C(=O)NC[C@@H]3C[N@H+](C)CCO3)CC2)C1 ZINC000332896949 1073937791 /nfs/dbraw/zinc/93/77/91/1073937791.db2.gz OSKLKSURVQIHGX-MSOLQXFVSA-N 2 2 383.537 -0.247 10 0 GBAELP CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)NC[C@@H]3C[NH+](C)CCO3)CC2)C1 ZINC000332896949 1073937788 /nfs/dbraw/zinc/93/77/88/1073937788.db2.gz OSKLKSURVQIHGX-MSOLQXFVSA-N 2 2 383.537 -0.247 10 0 GBAELP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)NC[C@@H]3C[NH+](C)CCO3)CC2)C1 ZINC000332896949 1073937787 /nfs/dbraw/zinc/93/77/87/1073937787.db2.gz OSKLKSURVQIHGX-MSOLQXFVSA-N 2 2 383.537 -0.247 10 0 GBAELP CC(C)[NH+]1CCO[C@@H](CN2CCN(C(=O)NC[C@H]3C[N@@H+](C)CCO3)CC2)C1 ZINC000332896982 1073937523 /nfs/dbraw/zinc/93/75/23/1073937523.db2.gz OSKLKSURVQIHGX-ROUUACIJSA-N 2 2 383.537 -0.247 10 0 GBAELP CC(C)[NH+]1CCO[C@@H](CN2CCN(C(=O)NC[C@H]3C[N@H+](C)CCO3)CC2)C1 ZINC000332896982 1073937516 /nfs/dbraw/zinc/93/75/16/1073937516.db2.gz OSKLKSURVQIHGX-ROUUACIJSA-N 2 2 383.537 -0.247 10 0 GBAELP CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)NC[C@H]3C[NH+](C)CCO3)CC2)C1 ZINC000332896982 1073937511 /nfs/dbraw/zinc/93/75/11/1073937511.db2.gz OSKLKSURVQIHGX-ROUUACIJSA-N 2 2 383.537 -0.247 10 0 GBAELP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)NC[C@H]3C[NH+](C)CCO3)CC2)C1 ZINC000332896982 1073937501 /nfs/dbraw/zinc/93/75/01/1073937501.db2.gz OSKLKSURVQIHGX-ROUUACIJSA-N 2 2 383.537 -0.247 10 0 GBAELP CCC[C@@H](C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)[NH+](C)C ZINC000408030253 530134186 /nfs/dbraw/zinc/13/41/86/530134186.db2.gz YGJUGFLCIBPELG-HNNXBMFYSA-N 2 2 375.539 -0.647 10 0 GBAELP CCC[C@H](C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)[NH+](C)C ZINC000408030254 530134062 /nfs/dbraw/zinc/13/40/62/530134062.db2.gz YGJUGFLCIBPELG-OAHLLOKOSA-N 2 2 375.539 -0.647 10 0 GBAELP