smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(O)c([C@H](C)[NH2+][C@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2C)c1 ZINC000185472829 1032401020 /nfs/dbraw/zinc/40/10/20/1032401020.db2.gz IFXJRRRWWKUBBP-ZWOKBUDYSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc(O)c([C@H](C)[NH2+][C@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2C)c1 ZINC000185472829 1032401025 /nfs/dbraw/zinc/40/10/25/1032401025.db2.gz IFXJRRRWWKUBBP-ZWOKBUDYSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccc(F)cc3O)CC2)[nH+]1 ZINC000185477676 1032402218 /nfs/dbraw/zinc/40/22/18/1032402218.db2.gz YAKRLFHLPQEYCP-AWEZNQCLSA-N 2 2 329.419 3.554 10 10 EHCELP Cc1ccc(N2CCC([NH2+][C@@H](C)c3ccc(C)cc3O)CC2)[nH+]c1 ZINC000185539679 1032440948 /nfs/dbraw/zinc/44/09/48/1032440948.db2.gz FTFZDXFUOIKQAN-INIZCTEOSA-N 2 2 325.456 3.724 10 10 EHCELP Cc1ccc([C@H](C)[NH2+][C@@H]2CC[N@H+](Cc3ccccn3)C[C@H]2C)c(O)c1 ZINC000248484534 1028916097 /nfs/dbraw/zinc/91/60/97/1028916097.db2.gz DKAJNEMEYARVNN-FUHIMQAGSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc([C@H](C)[NH2+][C@@H]2CC[N@@H+](Cc3ccccn3)C[C@H]2C)c(O)c1 ZINC000248484534 1028916108 /nfs/dbraw/zinc/91/61/08/1028916108.db2.gz DKAJNEMEYARVNN-FUHIMQAGSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1cccc(N2CCC([NH2+]Cc3c(O)ccc(Cl)c3F)CC2)[nH+]1 ZINC000191103442 1036338019 /nfs/dbraw/zinc/33/80/19/1036338019.db2.gz FOYLYMMKBSAMHA-UHFFFAOYSA-N 2 2 349.837 3.647 10 10 EHCELP Cc1ccc(O)c([C@H](C)[NH2+][C@H]2CC[N@H+](Cc3ccccn3)C[C@H]2C)c1 ZINC000248490695 1028917978 /nfs/dbraw/zinc/91/79/78/1028917978.db2.gz IFXJRRRWWKUBBP-UWVAXJGDSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc(O)c([C@H](C)[NH2+][C@H]2CC[N@@H+](Cc3ccccn3)C[C@H]2C)c1 ZINC000248490695 1028917995 /nfs/dbraw/zinc/91/79/95/1028917995.db2.gz IFXJRRRWWKUBBP-UWVAXJGDSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc(N2CCC([NH2+][C@H](C)c3cc(F)ccc3O)CC2)[nH+]c1 ZINC000185539865 1032440401 /nfs/dbraw/zinc/44/04/01/1032440401.db2.gz ZDWRMFUQSBWPBC-CQSZACIVSA-N 2 2 329.419 3.554 10 10 EHCELP Cn1cc[nH+]c1C[C@@H]1CCC[N@H+](Cc2c(O)ccc3ccccc32)C1 ZINC000184733103 1032306058 /nfs/dbraw/zinc/30/60/58/1032306058.db2.gz GLYZJWMHBAVGHX-INIZCTEOSA-N 2 2 335.451 3.734 10 10 EHCELP Cn1cc[nH+]c1C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3ccccc32)C1 ZINC000184733103 1032306068 /nfs/dbraw/zinc/30/60/68/1032306068.db2.gz GLYZJWMHBAVGHX-INIZCTEOSA-N 2 2 335.451 3.734 10 10 EHCELP Cc1cc(Cl)cc(C[N@H+]2CCC[C@H](Cc3[nH+]ccn3C)C2)c1O ZINC000182093169 1032027846 /nfs/dbraw/zinc/02/78/46/1032027846.db2.gz COGWZZQNTMCTAV-CQSZACIVSA-N 2 2 333.863 3.542 10 10 EHCELP Cc1cc(Cl)cc(C[N@@H+]2CCC[C@H](Cc3[nH+]ccn3C)C2)c1O ZINC000182093169 1032027862 /nfs/dbraw/zinc/02/78/62/1032027862.db2.gz COGWZZQNTMCTAV-CQSZACIVSA-N 2 2 333.863 3.542 10 10 EHCELP Cc1ccc([C@H](C)[NH2+][C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2C)c(O)c1 ZINC000185473428 1032402409 /nfs/dbraw/zinc/40/24/09/1032402409.db2.gz DKAJNEMEYARVNN-ABSDTBQOSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc([C@H](C)[NH2+][C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2C)c(O)c1 ZINC000185473428 1032402415 /nfs/dbraw/zinc/40/24/15/1032402415.db2.gz DKAJNEMEYARVNN-ABSDTBQOSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc([C@H](C)[NH2+][C@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2C)c(O)c1 ZINC000185473464 1032401685 /nfs/dbraw/zinc/40/16/85/1032401685.db2.gz DKAJNEMEYARVNN-ZWOKBUDYSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc([C@H](C)[NH2+][C@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2C)c(O)c1 ZINC000185473464 1032401690 /nfs/dbraw/zinc/40/16/90/1032401690.db2.gz DKAJNEMEYARVNN-ZWOKBUDYSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc([C@H](C)[NH2+][C@H]2CC[N@H+](Cc3ccccn3)C[C@H]2C)c(O)c1 ZINC000248484536 1028915934 /nfs/dbraw/zinc/91/59/34/1028915934.db2.gz DKAJNEMEYARVNN-UWVAXJGDSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc([C@H](C)[NH2+][C@H]2CC[N@@H+](Cc3ccccn3)C[C@H]2C)c(O)c1 ZINC000248484536 1028915951 /nfs/dbraw/zinc/91/59/51/1028915951.db2.gz DKAJNEMEYARVNN-UWVAXJGDSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc(O)c([C@H](C)[NH2+][C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2C)c1 ZINC000185472793 1032401494 /nfs/dbraw/zinc/40/14/94/1032401494.db2.gz IFXJRRRWWKUBBP-ABSDTBQOSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc(O)c([C@H](C)[NH2+][C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2C)c1 ZINC000185472793 1032401499 /nfs/dbraw/zinc/40/14/99/1032401499.db2.gz IFXJRRRWWKUBBP-ABSDTBQOSA-N 2 2 339.483 3.657 10 10 EHCELP C[N@H+]1[C@@H]2CC[C@H]1CC(C[NH2+]Cc1cc(Cl)cc(Cl)c1O)C2 ZINC000038018961 213191833 /nfs/dbraw/zinc/19/18/33/213191833.db2.gz VIBWPVOGAWYIOA-FTNCPSPGSA-N 2 2 329.271 3.661 10 10 EHCELP C[N@@H+]1[C@@H]2CC[C@H]1CC(C[NH2+]Cc1cc(Cl)cc(Cl)c1O)C2 ZINC000038018961 213191836 /nfs/dbraw/zinc/19/18/36/213191836.db2.gz VIBWPVOGAWYIOA-FTNCPSPGSA-N 2 2 329.271 3.661 10 10 EHCELP Cc1ccc(N2CCC([NH2+][C@@H](C)c3cc(F)ccc3O)CC2)[nH+]c1 ZINC000185539846 1032439745 /nfs/dbraw/zinc/43/97/45/1032439745.db2.gz ZDWRMFUQSBWPBC-AWEZNQCLSA-N 2 2 329.419 3.554 10 10 EHCELP Oc1ccc(-c2[nH+]ccn2-c2ccc(C[NH+]3CCCC3)cc2)cc1O ZINC000067785890 215212342 /nfs/dbraw/zinc/21/23/42/215212342.db2.gz REDHJGRJPPMQAP-UHFFFAOYSA-N 2 2 335.407 3.546 10 10 EHCELP COc1ccc(C[NH2+]Cc2ccccc2Cl)cc1Cn1cc[nH+]c1 ZINC000009740666 211121263 /nfs/dbraw/zinc/12/12/63/211121263.db2.gz WUCPXJZKIGXNNK-UHFFFAOYSA-N 2 2 341.842 3.883 10 10 EHCELP Cn1cc[nH+]c1C[C@H]1CCC[N@H+](Cc2c(O)ccc3ccccc32)C1 ZINC000184733119 1032306755 /nfs/dbraw/zinc/30/67/55/1032306755.db2.gz GLYZJWMHBAVGHX-MRXNPFEDSA-N 2 2 335.451 3.734 10 10 EHCELP Cn1cc[nH+]c1C[C@H]1CCC[N@@H+](Cc2c(O)ccc3ccccc32)C1 ZINC000184733119 1032306765 /nfs/dbraw/zinc/30/67/65/1032306765.db2.gz GLYZJWMHBAVGHX-MRXNPFEDSA-N 2 2 335.451 3.734 10 10 EHCELP Cc1cc(Cl)cc(C[N@H+]2CCC[C@@H](Cc3[nH+]ccn3C)C2)c1O ZINC000182093194 1032029182 /nfs/dbraw/zinc/02/91/82/1032029182.db2.gz COGWZZQNTMCTAV-AWEZNQCLSA-N 2 2 333.863 3.542 10 10 EHCELP Cc1cc(Cl)cc(C[N@@H+]2CCC[C@@H](Cc3[nH+]ccn3C)C2)c1O ZINC000182093194 1032029197 /nfs/dbraw/zinc/02/91/97/1032029197.db2.gz COGWZZQNTMCTAV-AWEZNQCLSA-N 2 2 333.863 3.542 10 10 EHCELP Cc1ccc(N2CCC([NH2+][C@H](C)c3ccc(C)cc3O)CC2)[nH+]c1 ZINC000185539657 1032440736 /nfs/dbraw/zinc/44/07/36/1032440736.db2.gz FTFZDXFUOIKQAN-MRXNPFEDSA-N 2 2 325.456 3.724 10 10 EHCELP Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc(F)cc3O)CC2)[nH+]1 ZINC000185477701 1032401621 /nfs/dbraw/zinc/40/16/21/1032401621.db2.gz YAKRLFHLPQEYCP-CQSZACIVSA-N 2 2 329.419 3.554 10 10 EHCELP Cc1ccc(O)c([C@H](C)[NH2+][C@@H]2CC[N@H+](Cc3ccccn3)C[C@H]2C)c1 ZINC000248490694 1028918107 /nfs/dbraw/zinc/91/81/07/1028918107.db2.gz IFXJRRRWWKUBBP-FUHIMQAGSA-N 2 2 339.483 3.657 10 10 EHCELP Cc1ccc(O)c([C@H](C)[NH2+][C@@H]2CC[N@@H+](Cc3ccccn3)C[C@H]2C)c1 ZINC000248490694 1028918123 /nfs/dbraw/zinc/91/81/23/1028918123.db2.gz IFXJRRRWWKUBBP-FUHIMQAGSA-N 2 2 339.483 3.657 10 10 EHCELP COc1ccc(C[NH2+]Cc2ccc(Cl)cc2)cc1Cn1cc[nH+]c1 ZINC000009740674 211121211 /nfs/dbraw/zinc/12/12/11/211121211.db2.gz BJAYBZCRQREEPE-UHFFFAOYSA-N 2 2 341.842 3.883 10 10 EHCELP