smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+]CCCc1[nH]nc(NC(=O)[C@H]2C[N@@H+](Cc3ccccc3)CCC2(F)F)c1C#N ZINC000569953320 1075840454 /nfs/dbraw/zinc/84/04/54/1075840454.db2.gz HJQGOOHZPHAKTH-QGZVFWFLSA-N 2 1 416.476 2.529 20 30 HDEDMP CC[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c(CCC[NH2+]C)c3C#N)cc2F)CC1 ZINC000536300994 1075234367 /nfs/dbraw/zinc/23/43/67/1075234367.db2.gz FUNQWHQQPDFYAD-UHFFFAOYSA-N 2 1 413.501 1.967 20 30 HDEDMP CC[N@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C ZINC000462026040 1075228334 /nfs/dbraw/zinc/22/83/34/1075228334.db2.gz CWFSMKPQUFCIKI-LJQANCHMSA-N 2 1 424.553 2.327 20 30 HDEDMP C=CC[NH+]1CCC(NC(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000730122780 1076464399 /nfs/dbraw/zinc/46/43/99/1076464399.db2.gz JSGLAISSRVTUSZ-UHFFFAOYSA-N 2 1 401.555 1.767 20 30 HDEDMP C[NH+]1CCN(C[C@@H]2CCC[C@@]3(CCN(c4ncc5c(c4C#N)CCC[NH2+]C5)C3)O2)CC1 ZINC001164885021 721381536 /nfs/dbraw/zinc/38/15/36/721381536.db2.gz BOZXYPLASTXGFD-RDPSFJRHSA-N 2 1 424.593 1.754 20 30 HDEDMP C[NH+]1CCN(c2ncnc3c2CCN(c2ncc4c(c2C#N)CCC[NH2+]C4)CC3)CC1 ZINC001164997692 722228981 /nfs/dbraw/zinc/22/89/81/722228981.db2.gz SPXBXWOLIXGEMJ-UHFFFAOYSA-N 2 1 418.549 1.136 20 30 HDEDMP C[NH2+]CCCc1[nH]nc(NC(=O)[C@@H]2C[N@@H+](Cc3ccccc3)CCC2(F)F)c1C#N ZINC000569953315 1075840195 /nfs/dbraw/zinc/84/01/95/1075840195.db2.gz HJQGOOHZPHAKTH-KRWDZBQOSA-N 2 1 416.476 2.529 20 30 HDEDMP C[C@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)[N@@H+](C)CCCc1[nH]nc(N)c1C#N ZINC000535545331 1075709715 /nfs/dbraw/zinc/70/97/15/1075709715.db2.gz JCFGFPIMGRTWRQ-QGZVFWFLSA-N 2 1 423.565 1.897 20 30 HDEDMP CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CCC(N3CC[NH+](C(C)C)CC3)CC2)CC1 ZINC000611374654 1075916971 /nfs/dbraw/zinc/91/69/71/1075916971.db2.gz NYCKDTSYNGXURF-QFIPXVFZSA-N 2 1 418.630 1.169 20 30 HDEDMP C[NH+]1CCN(C[C@@H]2CCC[C@]3(CCN(c4ncc5c(c4C#N)CCC[NH2+]C5)C3)O2)CC1 ZINC001164885019 721381585 /nfs/dbraw/zinc/38/15/85/721381585.db2.gz BOZXYPLASTXGFD-GBXCKJPGSA-N 2 1 424.593 1.754 20 30 HDEDMP CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncc3c(c1C#N)CCC[NH2+]C3)CCC2 ZINC001164811401 720209048 /nfs/dbraw/zinc/20/90/48/720209048.db2.gz HBZLPYVXJIXBMP-UHFFFAOYSA-N 2 1 421.549 1.796 20 30 HDEDMP N#Cc1c2c(cnc1N1CC[N@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C1)C[NH2+]CCC2 ZINC001164867708 721045344 /nfs/dbraw/zinc/04/53/44/721045344.db2.gz JSIHXINKMSTMDH-WOJBJXKFSA-N 2 1 404.518 1.864 20 30 HDEDMP Cc1ccccc1C[NH+]1CCC(NC(=O)C[N@@H+](C)CCCc2[nH]nc(N)c2C#N)CC1 ZINC000556344537 1075719281 /nfs/dbraw/zinc/71/92/81/1075719281.db2.gz LHHMYWAZLNCHHX-UHFFFAOYSA-N 2 1 423.565 1.817 20 30 HDEDMP Cc1ccc(C[NH+]2CCCN(C(=O)C[N@@H+](C)CCCc3[nH]nc(N)c3C#N)CC2)cc1 ZINC000538380615 1075750990 /nfs/dbraw/zinc/75/09/90/1075750990.db2.gz QNDMUUPVJIIGGO-UHFFFAOYSA-N 2 1 423.565 1.771 20 30 HDEDMP Cc1ccc(C[N@H+]2CCCN(C(=O)C[NH+](C)CCCc3[nH]nc(N)c3C#N)CC2)cc1 ZINC000538380615 1075750992 /nfs/dbraw/zinc/75/09/92/1075750992.db2.gz QNDMUUPVJIIGGO-UHFFFAOYSA-N 2 1 423.565 1.771 20 30 HDEDMP Cc1ccc(C[N@@H+]2CCCN(C(=O)C[NH+](C)CCCc3[nH]nc(N)c3C#N)CC2)cc1 ZINC000538380615 1075750997 /nfs/dbraw/zinc/75/09/97/1075750997.db2.gz QNDMUUPVJIIGGO-UHFFFAOYSA-N 2 1 423.565 1.771 20 30 HDEDMP CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+]2CCC(N3CC[NH+](C(C)C)CC3)CC2)CC1 ZINC000611374653 1075916960 /nfs/dbraw/zinc/91/69/60/1075916960.db2.gz NYCKDTSYNGXURF-JOCHJYFZSA-N 2 1 418.630 1.169 20 30 HDEDMP N#Cc1c2c(cnc1N1CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C1)C[NH2+]CCC2 ZINC001164867704 721044777 /nfs/dbraw/zinc/04/47/77/721044777.db2.gz JSIHXINKMSTMDH-UXHICEINSA-N 2 1 404.518 1.864 20 30 HDEDMP N#Cc1c2c(cnc1N1CC[N@H+]3C[C@H](OCc4cccnc4)C[C@H]3C1)C[NH2+]CCC2 ZINC001164867706 721045262 /nfs/dbraw/zinc/04/52/62/721045262.db2.gz JSIHXINKMSTMDH-VQTJNVASSA-N 2 1 404.518 1.864 20 30 HDEDMP CCCn1cc[nH+]c1CCC[N@H+](C)CC(=O)N1CCN(c2oc(C)nc2C#N)CC1 ZINC000429226290 1074265594 /nfs/dbraw/zinc/26/55/94/1074265594.db2.gz JTGZPCBJJBFSKO-UHFFFAOYSA-N 2 1 413.526 1.674 20 30 HDEDMP CCCn1cc[nH+]c1CCC[N@@H+](C)CC(=O)N1CCN(c2oc(C)nc2C#N)CC1 ZINC000429226290 1074265597 /nfs/dbraw/zinc/26/55/97/1074265597.db2.gz JTGZPCBJJBFSKO-UHFFFAOYSA-N 2 1 413.526 1.674 20 30 HDEDMP C[NH+]1CCN(C[C@H]2CCC[C@@]3(CCN(c4ncc5c(c4C#N)CCC[NH2+]C5)C3)O2)CC1 ZINC001164885022 721381685 /nfs/dbraw/zinc/38/16/85/721381685.db2.gz BOZXYPLASTXGFD-YKSBVNFPSA-N 2 1 424.593 1.754 20 30 HDEDMP Cc1ccccc1C[NH+]1CCCN(C(=O)C[N@@H+](C)CCCc2[nH]nc(N)c2C#N)CC1 ZINC000536344206 1075719359 /nfs/dbraw/zinc/71/93/59/1075719359.db2.gz XUIWSRFLMARCGM-UHFFFAOYSA-N 2 1 423.565 1.771 20 30 HDEDMP Cc1ccccc1C[N@H+]1CCCN(C(=O)C[NH+](C)CCCc2[nH]nc(N)c2C#N)CC1 ZINC000536344206 1075719364 /nfs/dbraw/zinc/71/93/64/1075719364.db2.gz XUIWSRFLMARCGM-UHFFFAOYSA-N 2 1 423.565 1.771 20 30 HDEDMP Cc1ccccc1C[N@@H+]1CCCN(C(=O)C[NH+](C)CCCc2[nH]nc(N)c2C#N)CC1 ZINC000536344206 1075719370 /nfs/dbraw/zinc/71/93/70/1075719370.db2.gz XUIWSRFLMARCGM-UHFFFAOYSA-N 2 1 423.565 1.771 20 30 HDEDMP N#Cc1c2c(cnc1N1CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C1)C[NH2+]CCC2 ZINC001164867702 721045367 /nfs/dbraw/zinc/04/53/67/721045367.db2.gz JSIHXINKMSTMDH-PMACEKPBSA-N 2 1 404.518 1.864 20 30 HDEDMP C=C(C)C[NH+]1CCC(NC(=O)C(=O)NCC2([NH+]3CCOCC3)CCCCC2)CC1 ZINC000670527020 1075154791 /nfs/dbraw/zinc/15/47/91/1075154791.db2.gz IRRYJWXKMLCAOS-UHFFFAOYSA-N 2 1 406.571 1.294 20 30 HDEDMP C[C@@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)[N@@H+](C)CCCc1[nH]nc(N)c1C#N ZINC000535545328 1075667892 /nfs/dbraw/zinc/66/78/92/1075667892.db2.gz JCFGFPIMGRTWRQ-KRWDZBQOSA-N 2 1 423.565 1.897 20 30 HDEDMP CC[N@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C ZINC000462026039 1075229756 /nfs/dbraw/zinc/22/97/56/1075229756.db2.gz CWFSMKPQUFCIKI-IBGZPJMESA-N 2 1 424.553 2.327 20 30 HDEDMP C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3CCC[N@H+](C)CC3)cc2)CC1 ZINC000730069675 1076435441 /nfs/dbraw/zinc/43/54/41/1076435441.db2.gz GJHFDPRKKPVKTI-UHFFFAOYSA-N 2 1 413.566 1.924 20 30 HDEDMP C[NH+]1CCN(C[C@H]2CCC[C@]3(CCN(c4ncc5c(c4C#N)CCC[NH2+]C5)C3)O2)CC1 ZINC001164885020 721381868 /nfs/dbraw/zinc/38/18/68/721381868.db2.gz BOZXYPLASTXGFD-HYBUGGRVSA-N 2 1 424.593 1.754 20 30 HDEDMP