smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1[C@@H](Cl)[C@@H]1C[NH2+]C1CC[NH+](CC(=O)[O-])CC1 ZINC001589262823 957053693 /nfs/dbraw/zinc/05/36/93/957053693.db2.gz UWSJVJMNUOZSSY-MKPLZMMCSA-N 1 0 260.765 0.998 20 50 CCGDRO C=C(C[NH+](C)C)C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC001573295439 947020269 /nfs/dbraw/zinc/02/02/69/947020269.db2.gz RHKZFTFKYAAZMB-UHFFFAOYSA-N 1 0 287.327 0.428 20 50 CCGDRO CCC[N@H+](C)CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825301812 607347735 /nfs/dbraw/zinc/34/77/35/607347735.db2.gz PBXJZRNDTGYXBD-UHFFFAOYSA-N 1 0 289.343 0.652 20 50 CCGDRO CC(C)[N@H+](C)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000824284615 607719987 /nfs/dbraw/zinc/71/99/87/607719987.db2.gz KBFBHIIJRAWOKN-UHFFFAOYSA-N 1 0 289.343 0.650 20 50 CCGDRO Cc1cc(-c2nn[nH]n2)ccc1C(=O)NNc1cc[nH+]cc1 ZINC000826249623 609172351 /nfs/dbraw/zinc/17/23/51/609172351.db2.gz LRPKYPUIBAYDGK-UHFFFAOYSA-N 1 0 295.306 0.749 20 50 CCGDRO C[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)[NH+](C)C ZINC000826231834 607718811 /nfs/dbraw/zinc/71/88/11/607718811.db2.gz DOFDVUKIRQYKON-QMMMGPOBSA-N 1 0 275.316 0.260 20 50 CCGDRO C[C@@H]1[C@H](Cl)[C@@H]1C[NH2+]C1CC[NH+](CC(=O)[O-])CC1 ZINC001589262844 957054954 /nfs/dbraw/zinc/05/49/54/957054954.db2.gz UWSJVJMNUOZSSY-XRNSZHNASA-N 1 0 260.765 0.998 20 50 CCGDRO O=C(NNc1cc[nH+]cc1)c1ccc(-c2nn[nH]n2)s1 ZINC000826449560 609172641 /nfs/dbraw/zinc/17/26/41/609172641.db2.gz YTPQWNVCFBIUTM-UHFFFAOYSA-N 1 0 287.308 0.502 20 50 CCGDRO CC[C@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000825039719 607341874 /nfs/dbraw/zinc/34/18/74/607341874.db2.gz VEFGVFCYMKBHIM-LLVKDONJSA-N 1 0 289.343 0.650 20 50 CCGDRO O=C(Cc1cccc(-c2nn[nH]n2)c1)NNc1cc[nH+]cc1 ZINC000826423494 609173055 /nfs/dbraw/zinc/17/30/55/609173055.db2.gz RIETWJONPKATCC-UHFFFAOYSA-N 1 0 295.306 0.369 20 50 CCGDRO C[N@@H+]1CC[C@@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000826022790 607354007 /nfs/dbraw/zinc/35/40/07/607354007.db2.gz RQUORDNTEPFZBI-SNVBAGLBSA-N 1 0 287.327 0.262 20 50 CCGDRO O=C(NNc1cc[nH+]cc1)c1ccc(-c2nn[nH]n2)cc1 ZINC000826449189 609173029 /nfs/dbraw/zinc/17/30/29/609173029.db2.gz FYBORCRQAJWUPK-UHFFFAOYSA-N 1 0 281.279 0.441 20 50 CCGDRO C[N@@H+]1CC[C@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000826022426 607732993 /nfs/dbraw/zinc/73/29/93/607732993.db2.gz MWTAVORZFKKOQZ-JTQLQIEISA-N 1 0 287.327 0.262 20 50 CCGDRO C[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000826231940 607344394 /nfs/dbraw/zinc/34/43/94/607344394.db2.gz RZIMXFIYDXUMIG-QMMMGPOBSA-N 1 0 275.316 0.260 20 50 CCGDRO C[N@@H+]1CCC[C@H]1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826034835 607356490 /nfs/dbraw/zinc/35/64/90/607356490.db2.gz XBMURXSCQAEXKT-NSHDSACASA-N 1 0 287.327 0.404 20 50 CCGDRO CC[NH+](CC)CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825413072 607350037 /nfs/dbraw/zinc/35/00/37/607350037.db2.gz XETGNJHYAYARNN-UHFFFAOYSA-N 1 0 289.343 0.652 20 50 CCGDRO C[N@@H+]1CCC[C@@H]1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826034834 607356383 /nfs/dbraw/zinc/35/63/83/607356383.db2.gz XBMURXSCQAEXKT-LLVKDONJSA-N 1 0 287.327 0.404 20 50 CCGDRO O=C(NNc1cc[nH+]cc1)Nc1cccc(-c2nn[nH]n2)c1 ZINC000826449346 609263222 /nfs/dbraw/zinc/26/32/22/609263222.db2.gz NUFNWCGNFYGDGV-UHFFFAOYSA-N 1 0 296.294 0.832 20 50 CCGDRO O=C(NNc1cc[nH+]cc1)c1cccc(-c2nn[nH]n2)c1 ZINC000826449889 609172902 /nfs/dbraw/zinc/17/29/02/609172902.db2.gz NQBIUAXKQLTRRZ-UHFFFAOYSA-N 1 0 281.279 0.441 20 50 CCGDRO C[C@@H]1[C@@H](Cl)[C@H]1C[NH2+]C1CC[NH+](CC(=O)[O-])CC1 ZINC001589262843 957053749 /nfs/dbraw/zinc/05/37/49/957053749.db2.gz UWSJVJMNUOZSSY-PTOFAABTSA-N 1 0 260.765 0.998 20 50 CCGDRO O=C(NNc1cc[nH+]cc1)c1sccc1-c1nn[nH]n1 ZINC000826450089 609173025 /nfs/dbraw/zinc/17/30/25/609173025.db2.gz WTJSCVYTVFYDSG-UHFFFAOYSA-N 1 0 287.308 0.502 20 50 CCGDRO CC[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)[NH+](C)C ZINC000825039248 607715473 /nfs/dbraw/zinc/71/54/73/607715473.db2.gz OUHMXFKKMDPOMR-NSHDSACASA-N 1 0 289.343 0.650 20 50 CCGDRO C[N@@H+]1CC[C@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000826022789 607353688 /nfs/dbraw/zinc/35/36/88/607353688.db2.gz RQUORDNTEPFZBI-JTQLQIEISA-N 1 0 287.327 0.262 20 50 CCGDRO CC[NH+](CC)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825412975 607726055 /nfs/dbraw/zinc/72/60/55/607726055.db2.gz WRFWHXXPZQWZND-UHFFFAOYSA-N 1 0 289.343 0.652 20 50 CCGDRO C[N@@H+]1CC[C@@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000826022427 607733303 /nfs/dbraw/zinc/73/33/03/607733303.db2.gz MWTAVORZFKKOQZ-SNVBAGLBSA-N 1 0 287.327 0.262 20 50 CCGDRO O=C(NNc1cc[nH+]cc1)Nc1ccc(-c2nn[nH]n2)cc1 ZINC000826449231 609263164 /nfs/dbraw/zinc/26/31/64/609263164.db2.gz IIYHGBWQQWZTLY-UHFFFAOYSA-N 1 0 296.294 0.832 20 50 CCGDRO CCC[N@H+](C)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825301173 607724251 /nfs/dbraw/zinc/72/42/51/607724251.db2.gz JDJBJIXZHWSKBO-UHFFFAOYSA-N 1 0 289.343 0.652 20 50 CCGDRO O=C(Cc1ccc(-c2nn[nH]n2)cc1)NNc1cc[nH+]cc1 ZINC000826421894 609173091 /nfs/dbraw/zinc/17/30/91/609173091.db2.gz DTMUMIFWWKDUFC-UHFFFAOYSA-N 1 0 295.306 0.369 20 50 CCGDRO CC[C@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)[NH+](C)C ZINC000825039246 607715336 /nfs/dbraw/zinc/71/53/36/607715336.db2.gz OUHMXFKKMDPOMR-LLVKDONJSA-N 1 0 289.343 0.650 20 50 CCGDRO C[C@H]1[C@H](C[NH2+]C2CC[NH+](CC(=O)[O-])CC2)[C@H]1Cl ZINC001589262842 957054443 /nfs/dbraw/zinc/05/44/43/957054443.db2.gz UWSJVJMNUOZSSY-PEXQALLHSA-N 1 0 260.765 0.998 20 50 CCGDRO CC(C)[N@H+](C)CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000824285040 607345213 /nfs/dbraw/zinc/34/52/13/607345213.db2.gz UNXINERTCQCAEX-UHFFFAOYSA-N 1 0 289.343 0.650 20 50 CCGDRO CC[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000825039721 607341846 /nfs/dbraw/zinc/34/18/46/607341846.db2.gz VEFGVFCYMKBHIM-NSHDSACASA-N 1 0 289.343 0.650 20 50 CCGDRO