smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)Cc1cc(=O)n2c(n1)C[N@H+](C1CCC(C#N)(c3ccccc3)CC1)CCC2 ZINC001170381116 1077963591 /nfs/dbraw/zinc/96/35/91/1077963591.db2.gz HNQRLUQCWCXVHN-UHFFFAOYSA-N 2 0 405.546 2.915 20 30 HFEDRP C[NH+](C)CCNC(=O)c1noc2c1C[N@@H+](C1CCC(C#N)(c3ccccc3)CC1)CC2 ZINC001170383150 1077964370 /nfs/dbraw/zinc/96/43/70/1077964370.db2.gz IAOFWILJSOLYOB-UHFFFAOYSA-N 2 0 421.545 2.728 20 30 HFEDRP C#CC[C@@H](Cc1ccccc1)NC(=O)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000805031572 1078843795 /nfs/dbraw/zinc/84/37/95/1078843795.db2.gz JZTYJBBCRKHMEN-QFIPXVFZSA-N 2 0 405.546 2.528 20 30 HFEDRP C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CC[C@@]3(CC[N@@H+](C)C3)C2)c1=S ZINC000793765732 1078282839 /nfs/dbraw/zinc/28/28/39/1078282839.db2.gz JMLJLUOVYBWFGV-OAQYLSRUSA-N 2 0 404.628 2.614 20 30 HFEDRP C#CC[NH+]1CCC(C(=O)Nc2ccc(N3CC[NH+](CCC)CC3)cc2OCC)CC1 ZINC000787959052 1077009129 /nfs/dbraw/zinc/00/91/29/1077009129.db2.gz IYCIDPSYKMBFPQ-UHFFFAOYSA-N 2 0 412.578 2.901 20 30 HFEDRP O=C(C#Cc1ccc(C(F)(F)F)cc1)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000790547412 1078053656 /nfs/dbraw/zinc/05/36/56/1078053656.db2.gz DGBLUNPWIVGOOJ-UHFFFAOYSA-N 2 0 416.447 2.780 20 30 HFEDRP N#Cc1c2c(cnc1N1CCC3(CC1)C[N@H+](Cc1cccs1)CCO3)C[NH2+]CCC2 ZINC001164701261 719885793 /nfs/dbraw/zinc/88/57/93/719885793.db2.gz MVSQAPAJVVEUHM-UHFFFAOYSA-N 2 0 423.586 2.922 20 30 HFEDRP CC[NH+](CC)CCO[C@@H]1CC[N@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C1 ZINC000746675633 1076749919 /nfs/dbraw/zinc/74/99/19/1076749919.db2.gz OOGYKQHZQYYGQD-RTBURBONSA-N 2 0 407.518 2.656 20 30 HFEDRP C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CC[C@]3(CC[N@@H+](C)C3)C2)c1=S ZINC000793765723 1078282804 /nfs/dbraw/zinc/28/28/04/1078282804.db2.gz JMLJLUOVYBWFGV-NRFANRHFSA-N 2 0 404.628 2.614 20 30 HFEDRP N#CC1(c2ccccc2)CCC([NH2+]CCC(=O)CCC(=O)CCC(=O)CC[NH3+])CC1 ZINC001170371757 1077949923 /nfs/dbraw/zinc/94/99/23/1077949923.db2.gz KTTRWTGMURJQCZ-UHFFFAOYSA-N 2 0 411.546 2.987 20 30 HFEDRP C#CC[C@H](Cc1ccccc1)NC(=O)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000805031571 1078843864 /nfs/dbraw/zinc/84/38/64/1078843864.db2.gz JZTYJBBCRKHMEN-JOCHJYFZSA-N 2 0 405.546 2.528 20 30 HFEDRP COC(=O)c1ccc(-n2cc(CC[NH+]3CCC([NH3+])CC3)c3ccccc32)c(C#N)n1 ZINC001170528345 1080797960 /nfs/dbraw/zinc/79/79/60/1080797960.db2.gz MQFOXZXXQDJJMQ-UHFFFAOYSA-N 2 0 403.486 2.649 20 30 HFEDRP CC[NH+](CC)CCO[C@@H]1CC[N@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C1 ZINC000746675630 1076750006 /nfs/dbraw/zinc/75/00/06/1076750006.db2.gz OOGYKQHZQYYGQD-MOPGFXCFSA-N 2 0 407.518 2.656 20 30 HFEDRP CC[NH+](CC)CCO[C@H]1CC[N@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C1 ZINC000746675632 1076750033 /nfs/dbraw/zinc/75/00/33/1076750033.db2.gz OOGYKQHZQYYGQD-RBUKOAKNSA-N 2 0 407.518 2.656 20 30 HFEDRP CC(C)[N@H+]1[C@@H]2CCN(c3ncc4c(c3C#N)CCC[NH2+]C4)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164832416 720507955 /nfs/dbraw/zinc/50/79/55/720507955.db2.gz APDVCNWCIWAQFX-GREBRCKQSA-N 2 0 419.577 2.563 20 30 HFEDRP N#CC1(c2ccccc2)CCC([NH2+]CCCOCCOCCOCCC[NH3+])CC1 ZINC001170361765 1077950600 /nfs/dbraw/zinc/95/06/00/1077950600.db2.gz DNRLWGLAYLOUTE-UHFFFAOYSA-N 2 0 403.567 2.769 20 30 HFEDRP N#CC1(c2cccnc2NCCOCCOCC[NH3+])CC[NH+](Cc2ccccc2)CC1 ZINC001170505987 1079563578 /nfs/dbraw/zinc/56/35/78/1079563578.db2.gz XTRFDJBBDHSTFG-UHFFFAOYSA-N 2 0 423.561 2.543 20 30 HFEDRP CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncc4c(c3C#N)CCC[NH2+]C4)CC[C@@H]21 ZINC001164832426 720507336 /nfs/dbraw/zinc/50/73/36/720507336.db2.gz APDVCNWCIWAQFX-RFWXGWTQSA-N 2 0 419.577 2.563 20 30 HFEDRP CN(C)C(=O)C[N@@H+]1CCO[C@@H]2C[NH+](C3CCC(C#N)(c4ccccc4)CC3)CC[C@@H]2C1 ZINC001170381760 1077963877 /nfs/dbraw/zinc/96/38/77/1077963877.db2.gz YDCFRMFQQANGFO-YUWXKLMGSA-N 2 0 424.589 2.501 20 30 HFEDRP CC(C)[N@H+]1[C@@H]2CCN(c3ncc4c(c3C#N)CCC[NH2+]C4)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164832423 720507909 /nfs/dbraw/zinc/50/79/09/720507909.db2.gz APDVCNWCIWAQFX-QMHWCDLVSA-N 2 0 419.577 2.563 20 30 HFEDRP Cc1c(CC[NH3+])c(=O)[nH]n1-c1ncccc1C1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC001170339793 1077952619 /nfs/dbraw/zinc/95/26/19/1077952619.db2.gz GIEIKXSMHXWOMJ-UHFFFAOYSA-N 2 0 416.529 2.840 20 30 HFEDRP CC[NH+](CC)CCO[C@H]1CC[N@H+](Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)C1 ZINC000746675631 1076750077 /nfs/dbraw/zinc/75/00/77/1076750077.db2.gz OOGYKQHZQYYGQD-OALUTQOASA-N 2 0 407.518 2.656 20 30 HFEDRP CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ncc4c(c3C#N)CCC[NH2+]C4)CC[C@@H]21 ZINC001164832420 720507720 /nfs/dbraw/zinc/50/77/20/720507720.db2.gz APDVCNWCIWAQFX-LEDOBFOHSA-N 2 0 419.577 2.563 20 30 HFEDRP C=CCNC(=O)c1ccc(-n2cc(CC[NH+]3CCC([NH3+])CC3)c3ccccc32)nc1 ZINC001170526761 1080759730 /nfs/dbraw/zinc/75/97/30/1080759730.db2.gz VRUSRVGUIVSVNJ-UHFFFAOYSA-N 2 0 403.530 2.907 20 30 HFEDRP