smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCCC[N@@H+]1CC[C@H]([NH2+]Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)[C@H](C)C1 ZINC000787303824 1076751619 /nfs/dbraw/zinc/75/16/19/1076751619.db2.gz MAUCLPBGZKAVFN-RLLQIKCJSA-N 2 1 421.545 2.950 20 30 HFEDMP CCOCCC[N@H+]1CC[C@H]([NH2+]Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)[C@H](C)C1 ZINC000787303824 1076751626 /nfs/dbraw/zinc/75/16/26/1076751626.db2.gz MAUCLPBGZKAVFN-RLLQIKCJSA-N 2 1 421.545 2.950 20 30 HFEDMP C[NH+](C)Cc1cc(=O)n2c(n1)C[N@@H+](C1CCC(C#N)(c3ccccc3)CC1)CCC2 ZINC001170381116 1077963594 /nfs/dbraw/zinc/96/35/94/1077963594.db2.gz HNQRLUQCWCXVHN-UHFFFAOYSA-N 2 1 405.546 2.915 20 30 HFEDMP C[NH+](C)CCNC(=O)c1noc2c1C[N@H+](C1CCC(C#N)(c3ccccc3)CC1)CC2 ZINC001170383150 1077964372 /nfs/dbraw/zinc/96/43/72/1077964372.db2.gz IAOFWILJSOLYOB-UHFFFAOYSA-N 2 1 421.545 2.728 20 30 HFEDMP CCOCCC[N@@H+]1CC[C@H]([NH2+]Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)[C@@H](C)C1 ZINC000787303827 1076751546 /nfs/dbraw/zinc/75/15/46/1076751546.db2.gz MAUCLPBGZKAVFN-SXLOBPIMSA-N 2 1 421.545 2.950 20 30 HFEDMP CCOCCC[N@H+]1CC[C@H]([NH2+]Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)[C@@H](C)C1 ZINC000787303827 1076751553 /nfs/dbraw/zinc/75/15/53/1076751553.db2.gz MAUCLPBGZKAVFN-SXLOBPIMSA-N 2 1 421.545 2.950 20 30 HFEDMP C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CC[C@@]3(CC[N@H+](C)C3)C2)c1=S ZINC000793765732 1078282847 /nfs/dbraw/zinc/28/28/47/1078282847.db2.gz JMLJLUOVYBWFGV-OAQYLSRUSA-N 2 1 404.628 2.614 20 30 HFEDMP CC(C)[N@H+](C)Cc1nn(-c2ccc([C@@H](C#N)c3ccccc3F)nn2)c2c1CC[NH2+]C2 ZINC001164681280 719630136 /nfs/dbraw/zinc/63/01/36/719630136.db2.gz FSZJPTLBHBJLJL-SFHVURJKSA-N 2 1 419.508 2.943 20 30 HFEDMP CC(C)[N@@H+](C)Cc1nn(-c2ccc([C@@H](C#N)c3ccccc3F)nn2)c2c1CC[NH2+]C2 ZINC001164681280 719630140 /nfs/dbraw/zinc/63/01/40/719630140.db2.gz FSZJPTLBHBJLJL-SFHVURJKSA-N 2 1 419.508 2.943 20 30 HFEDMP N#Cc1c2c(cnc1N1CCC3(CC1)C[N@@H+](Cc1cccs1)CCO3)C[NH2+]CCC2 ZINC001164701261 719885795 /nfs/dbraw/zinc/88/57/95/719885795.db2.gz MVSQAPAJVVEUHM-UHFFFAOYSA-N 2 1 423.586 2.922 20 30 HFEDMP CC[NH+](CC)CCO[C@@H]1CC[N@@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C1 ZINC000746675633 1076749929 /nfs/dbraw/zinc/74/99/29/1076749929.db2.gz OOGYKQHZQYYGQD-RTBURBONSA-N 2 1 407.518 2.656 20 30 HFEDMP COc1cc(C(F)(F)n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)c(C#N)c(Cl)n1 ZINC001164681299 719630052 /nfs/dbraw/zinc/63/00/52/719630052.db2.gz GKLSUPNFRQQISD-UHFFFAOYSA-N 2 1 424.883 2.895 20 30 HFEDMP COc1cc(C(F)(F)n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)c(C#N)c(Cl)n1 ZINC001164681299 719630053 /nfs/dbraw/zinc/63/00/53/719630053.db2.gz GKLSUPNFRQQISD-UHFFFAOYSA-N 2 1 424.883 2.895 20 30 HFEDMP CC(C)[N@H+](C)Cc1nn(-c2nc(C#N)ccc2NC(=O)C(C)(C)C)c2c1CC[NH2+]C2 ZINC001164681307 719632284 /nfs/dbraw/zinc/63/22/84/719632284.db2.gz GQQGMJOVJLNPAJ-UHFFFAOYSA-N 2 1 409.538 2.609 20 30 HFEDMP CC(C)[N@@H+](C)Cc1nn(-c2nc(C#N)ccc2NC(=O)C(C)(C)C)c2c1CC[NH2+]C2 ZINC001164681307 719632291 /nfs/dbraw/zinc/63/22/91/719632291.db2.gz GQQGMJOVJLNPAJ-UHFFFAOYSA-N 2 1 409.538 2.609 20 30 HFEDMP C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CC[C@]3(CC[N@H+](C)C3)C2)c1=S ZINC000793765723 1078282805 /nfs/dbraw/zinc/28/28/05/1078282805.db2.gz JMLJLUOVYBWFGV-NRFANRHFSA-N 2 1 404.628 2.614 20 30 HFEDMP C=CC[NH+](CC=C)CCN1CC[NH+]([C@@H](C)Cc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC001170355016 1077948942 /nfs/dbraw/zinc/94/89/42/1077948942.db2.gz UQJOVLRGEZAJJP-IBGZPJMESA-N 2 1 402.539 2.826 20 30 HFEDMP CC[NH+](CC)CCO[C@@H]1CC[N@@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C1 ZINC000746675630 1076750011 /nfs/dbraw/zinc/75/00/11/1076750011.db2.gz OOGYKQHZQYYGQD-MOPGFXCFSA-N 2 1 407.518 2.656 20 30 HFEDMP CC(C)[N@H+](C)Cc1nn(-c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)c2c1CC[NH2+]C2 ZINC001164680258 719649126 /nfs/dbraw/zinc/64/91/26/719649126.db2.gz DRRDSUAWUICGFA-UHFFFAOYSA-N 2 1 405.462 2.686 20 30 HFEDMP CC(C)[N@@H+](C)Cc1nn(-c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)c2c1CC[NH2+]C2 ZINC001164680258 719649137 /nfs/dbraw/zinc/64/91/37/719649137.db2.gz DRRDSUAWUICGFA-UHFFFAOYSA-N 2 1 405.462 2.686 20 30 HFEDMP CC(C)[N@H+](C)Cc1nn(-c2ccc([C@H](C#N)c3ccccc3F)nn2)c2c1CC[NH2+]C2 ZINC001164681277 719630042 /nfs/dbraw/zinc/63/00/42/719630042.db2.gz FSZJPTLBHBJLJL-GOSISDBHSA-N 2 1 419.508 2.943 20 30 HFEDMP CC(C)[N@@H+](C)Cc1nn(-c2ccc([C@H](C#N)c3ccccc3F)nn2)c2c1CC[NH2+]C2 ZINC001164681277 719630045 /nfs/dbraw/zinc/63/00/45/719630045.db2.gz FSZJPTLBHBJLJL-GOSISDBHSA-N 2 1 419.508 2.943 20 30 HFEDMP CC[NH+](CC)CCO[C@H]1CC[N@@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C1 ZINC000746675632 1076750039 /nfs/dbraw/zinc/75/00/39/1076750039.db2.gz OOGYKQHZQYYGQD-RBUKOAKNSA-N 2 1 407.518 2.656 20 30 HFEDMP CC(C)[C@H]1O[C@H](C[NH3+])[C@@H](CNc2[nH+]cc3c(c2C#N)N(Cc2ccccc2)CC3)O1 ZINC001170276569 1077920318 /nfs/dbraw/zinc/92/03/18/1077920318.db2.gz DNLVWDLVNMIILI-VIZSFHNOSA-N 2 1 407.518 2.653 20 30 HFEDMP CC(C)[N@@H+]1[C@@H]2CCN(c3ncc4c(c3C#N)CCC[NH2+]C4)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164832416 720507958 /nfs/dbraw/zinc/50/79/58/720507958.db2.gz APDVCNWCIWAQFX-GREBRCKQSA-N 2 1 419.577 2.563 20 30 HFEDMP C=CC[NH+](CC=C)CCN1CC[NH+]([C@H](C)Cc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC001170355017 1077949042 /nfs/dbraw/zinc/94/90/42/1077949042.db2.gz UQJOVLRGEZAJJP-LJQANCHMSA-N 2 1 402.539 2.826 20 30 HFEDMP CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncc4c(c3C#N)CCC[NH2+]C4)CC[C@@H]21 ZINC001164832426 720507339 /nfs/dbraw/zinc/50/73/39/720507339.db2.gz APDVCNWCIWAQFX-RFWXGWTQSA-N 2 1 419.577 2.563 20 30 HFEDMP CN(C)C(=O)C[N@H+]1CCO[C@@H]2C[NH+](C3CCC(C#N)(c4ccccc4)CC3)CC[C@@H]2C1 ZINC001170381760 1077963880 /nfs/dbraw/zinc/96/38/80/1077963880.db2.gz YDCFRMFQQANGFO-YUWXKLMGSA-N 2 1 424.589 2.501 20 30 HFEDMP CN(C)C(=O)C[NH+]1CCO[C@@H]2C[N@@H+](C3CCC(C#N)(c4ccccc4)CC3)CC[C@@H]2C1 ZINC001170381760 1077963882 /nfs/dbraw/zinc/96/38/82/1077963882.db2.gz YDCFRMFQQANGFO-YUWXKLMGSA-N 2 1 424.589 2.501 20 30 HFEDMP CN(C)C(=O)C[NH+]1CCO[C@@H]2C[N@H+](C3CCC(C#N)(c4ccccc4)CC3)CC[C@@H]2C1 ZINC001170381760 1077963885 /nfs/dbraw/zinc/96/38/85/1077963885.db2.gz YDCFRMFQQANGFO-YUWXKLMGSA-N 2 1 424.589 2.501 20 30 HFEDMP CC(C)[N@@H+]1[C@@H]2CCN(c3ncc4c(c3C#N)CCC[NH2+]C4)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164832423 720507916 /nfs/dbraw/zinc/50/79/16/720507916.db2.gz APDVCNWCIWAQFX-QMHWCDLVSA-N 2 1 419.577 2.563 20 30 HFEDMP CCOCCC[N@@H+]1CC[C@H]([NH2+]Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)[C@H](C)C1 ZINC000787303461 1076752026 /nfs/dbraw/zinc/75/20/26/1076752026.db2.gz MAUCLPBGZKAVFN-HOJAQTOUSA-N 2 1 421.545 2.950 20 30 HFEDMP CCOCCC[N@H+]1CC[C@H]([NH2+]Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)[C@H](C)C1 ZINC000787303461 1076752036 /nfs/dbraw/zinc/75/20/36/1076752036.db2.gz MAUCLPBGZKAVFN-HOJAQTOUSA-N 2 1 421.545 2.950 20 30 HFEDMP CC[NH+](CC)CCO[C@H]1CC[N@@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C1 ZINC000746675631 1076750083 /nfs/dbraw/zinc/75/00/83/1076750083.db2.gz OOGYKQHZQYYGQD-OALUTQOASA-N 2 1 407.518 2.656 20 30 HFEDMP CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ncc4c(c3C#N)CCC[NH2+]C4)CC[C@@H]21 ZINC001164832420 720507724 /nfs/dbraw/zinc/50/77/24/720507724.db2.gz APDVCNWCIWAQFX-LEDOBFOHSA-N 2 1 419.577 2.563 20 30 HFEDMP CCOCCC[N@@H+]1CC[C@H]([NH2+]Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)[C@@H](C)C1 ZINC000787303475 1076751914 /nfs/dbraw/zinc/75/19/14/1076751914.db2.gz MAUCLPBGZKAVFN-IHPCNDPISA-N 2 1 421.545 2.950 20 30 HFEDMP CCOCCC[N@H+]1CC[C@H]([NH2+]Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)[C@@H](C)C1 ZINC000787303475 1076751920 /nfs/dbraw/zinc/75/19/20/1076751920.db2.gz MAUCLPBGZKAVFN-IHPCNDPISA-N 2 1 421.545 2.950 20 30 HFEDMP CC(C)[C@@H]1O[C@H](C[NH3+])[C@@H](CNc2[nH+]cc3c(c2C#N)N(Cc2ccccc2)CC3)O1 ZINC001170276568 1077920359 /nfs/dbraw/zinc/92/03/59/1077920359.db2.gz DNLVWDLVNMIILI-TXTKFYIRSA-N 2 1 407.518 2.653 20 30 HFEDMP