smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH2+]Cc1cc(C[NH3+])ccc1O 725268842 537929530 /nfs/dbraw/zinc/92/95/30/537929530.db2.gz CLKYJDVOWDNBLN-UHFFFAOYSA-N 2 0 180.251 0.960 10 10 ACCERP C[C@H]([NH3+])c1ccc(O)c(C[NH3+])c1 258597840 573229411 /nfs/dbraw/zinc/22/94/11/573229411.db2.gz UQGBWUMJALMLQY-LURJTMIESA-N 2 0 166.224 0.871 10 10 ACCERP C[NH+](C)Cc1cc(CC[NH3+])ccc1O 308539267 573281700 /nfs/dbraw/zinc/28/17/00/573281700.db2.gz STZCVILIYXLUJQ-UHFFFAOYSA-N 2 0 194.278 0.955 10 10 ACCERP NC[C@@]1(c2ccccc2O)CCC[NH2+]1 258344399 573440327 /nfs/dbraw/zinc/44/03/27/573440327.db2.gz VOFVZLDLMZAMQF-LLVKDONJSA-N 2 0 192.262 0.930 10 10 ACCERP [NH3+]CC[C@@]1(c2ccccc2O)CC[NH2+]1 258048130 573504996 /nfs/dbraw/zinc/50/49/96/573504996.db2.gz GUHYQNSSVXWBRO-NSHDSACASA-N 2 0 192.262 0.930 10 10 ACCERP C[C@@H]([NH3+])c1cc(CC[NH3+])ccc1O 238419619 573508100 /nfs/dbraw/zinc/50/81/00/573508100.db2.gz RNFXLJZIMJNCGE-SSDOTTSWSA-N 2 0 180.251 0.913 10 10 ACCERP Cc1cc(N)cc([C@H]([NH3+])CN)c1O 238448832 573614368 /nfs/dbraw/zinc/61/43/68/573614368.db2.gz AAPUBXDCJCQVEO-MRVPVSSYSA-N 2 0 181.239 0.241 10 10 ACCERP Cc1cc(O)cc([C@H]([NH3+])CN)c1O 238479907 573692337 /nfs/dbraw/zinc/69/23/37/573692337.db2.gz HWPZBSIXSDYGMA-MRVPVSSYSA-N 2 0 182.223 0.365 10 10 ACCERP C[NH2+]C[C@H]1C[NH2+]Cc2c(O)cccc21 257853411 573735429 /nfs/dbraw/zinc/73/54/29/573735429.db2.gz PMPHDTLXZXMEDM-QMMMGPOBSA-N 2 0 192.262 0.798 10 10 ACCERP C[NH2+]C[C@@H]1C[NH2+]Cc2c(O)cccc21 257853405 573735624 /nfs/dbraw/zinc/73/56/24/573735624.db2.gz PMPHDTLXZXMEDM-MRVPVSSYSA-N 2 0 192.262 0.798 10 10 ACCERP CCc1cc(C[NH3+])c(O)c(C[NH3+])c1 29218771 571863300 /nfs/dbraw/zinc/86/33/00/571863300.db2.gz KFORAYOQBPRFHN-UHFFFAOYSA-N 2 0 180.251 0.872 10 10 ACCERP Cc1ccc(O)c(C[NH2+]CCN)c1 69606337 572123152 /nfs/dbraw/zinc/12/31/52/572123152.db2.gz JDGYDCGEDBYXOM-UHFFFAOYSA-N 2 0 180.251 0.749 10 10 ACCERP C[NH2+]CCSCc1c[nH]cn1 238345259 572583307 /nfs/dbraw/zinc/58/33/07/572583307.db2.gz WMPGXUJGCTYOSA-UHFFFAOYSA-N 2 0 171.269 0.862 10 10 ACCERP C[C@@H](CC[NH3+])CC(=O)C[N+]#N 299803525 572635097 /nfs/dbraw/zinc/63/50/97/572635097.db2.gz WEUUZLZQSOOIKY-LURJTMIESA-N 2 0 155.201 0.231 10 10 ACCERP NC1=CC(=[NH2+])C=CC1=[NH2+] 104637357 573102217 /nfs/dbraw/zinc/10/22/17/573102217.db2.gz MSGWHYQUPCMMPF-UHFFFAOYSA-N 2 0 121.143 0.438 10 10 ACCERP C[C@@H]([NH3+])c1ccc(O)c(C[NH3+])c1 258597850 573226274 /nfs/dbraw/zinc/22/62/74/573226274.db2.gz UQGBWUMJALMLQY-ZCFIWIBFSA-N 2 0 166.224 0.871 10 10 ACCERP C[NH2+]Cc1ccc(O)c(C[NH3+])c1 258625367 573303983 /nfs/dbraw/zinc/30/39/83/573303983.db2.gz WYUIVOKRQAZSFI-UHFFFAOYSA-N 2 0 166.224 0.570 10 10 ACCERP C[NH2+]Cc1ccc(OC)c(C[NH3+])c1 257812065 573431469 /nfs/dbraw/zinc/43/14/69/573431469.db2.gz BLFBKRRUTKLOOJ-UHFFFAOYSA-N 2 0 180.251 0.873 10 10 ACCERP NC[C@]1(c2ccccc2O)CCC[NH2+]1 258344400 573438264 /nfs/dbraw/zinc/43/82/64/573438264.db2.gz VOFVZLDLMZAMQF-NSHDSACASA-N 2 0 192.262 0.930 10 10 ACCERP [NH3+]CC[C@]1(c2ccccc2O)CC[NH2+]1 258048129 573502815 /nfs/dbraw/zinc/50/28/15/573502815.db2.gz GUHYQNSSVXWBRO-LLVKDONJSA-N 2 0 192.262 0.930 10 10 ACCERP CCNC(=[NH2+])N=NC(=[NH2+])NCC 686248853 573676532 /nfs/dbraw/zinc/67/65/32/573676532.db2.gz SHRGTGZOIDBGAG-UHFFFAOYSA-N 2 0 170.220 0.527 10 10 ACCERP CC[N@H+](CCO)C1=CCC([N+]#N)C=C1 100008558 167183967 /nfs/dbraw/zinc/18/39/67/167183967.db2.gz HRVASZFVRTZSFO-UHFFFAOYSA-N 2 0 193.250 0.815 10 10 ACCERP [NH3+]CCC[NH2+]Cc1cccc(O)c1O 42290247 169183415 /nfs/dbraw/zinc/18/34/15/169183415.db2.gz MPYOZMUVSDSARH-UHFFFAOYSA-N 2 0 196.250 0.536 10 10 ACCERP [NH3+]CCC[NH2+]Cc1ccccc1O 37713155 169184019 /nfs/dbraw/zinc/18/40/19/169184019.db2.gz YTJQAZCOJLLHNN-UHFFFAOYSA-N 2 0 180.251 0.831 10 10 ACCERP [NH3+]Cc1c(O)ccc(O)c1C[NH3+] 44236358 169219501 /nfs/dbraw/zinc/21/95/01/169219501.db2.gz OMBKPBYLBUUSNI-UHFFFAOYSA-N 2 0 168.196 0.015 10 10 ACCERP [NH3+]Cc1ccc(C[NH3+])c(O)c1 95720825 169222866 /nfs/dbraw/zinc/22/28/66/169222866.db2.gz WHFRIJPRYFGRNH-UHFFFAOYSA-N 2 0 152.197 0.310 10 10 ACCERP [NH3+]Cc1cccc(O)c1C[NH3+] 95722505 169224715 /nfs/dbraw/zinc/22/47/15/169224715.db2.gz HKGAHGXQFHBAOP-UHFFFAOYSA-N 2 0 152.197 0.310 10 10 ACCERP Cc1cc(C[NH3+])c(O)c(C[NH3+])c1 40504237 343219757 /nfs/dbraw/zinc/21/97/57/343219757.db2.gz WFUYUPBXEWUWNA-UHFFFAOYSA-N 2 0 166.224 0.618 10 10 ACCERP [NH3+]CC[C@H]([NH3+])c1ccccc1O 306566056 345442246 /nfs/dbraw/zinc/44/22/46/345442246.db2.gz FVRUENVUZRMLKN-QMMMGPOBSA-N 2 0 166.224 0.741 10 10 ACCERP [NH3+]CC[C@@H]([NH3+])c1ccccc1O 306566055 345442400 /nfs/dbraw/zinc/44/24/00/345442400.db2.gz FVRUENVUZRMLKN-MRVPVSSYSA-N 2 0 166.224 0.741 10 10 ACCERP [NH3+]CC[C@H]([NH3+])c1ccc(O)cc1O 306610357 345484454 /nfs/dbraw/zinc/48/44/54/345484454.db2.gz KWASNFYIHKZMNA-QMMMGPOBSA-N 2 0 182.223 0.446 10 10 ACCERP [NH3+]CC[C@@H]([NH3+])c1ccc(O)cc1O 306610356 345484692 /nfs/dbraw/zinc/48/46/92/345484692.db2.gz KWASNFYIHKZMNA-MRVPVSSYSA-N 2 0 182.223 0.446 10 10 ACCERP [NH3+]CC[C@@H]([NH3+])c1cc(F)ccc1O 306622739 345495052 /nfs/dbraw/zinc/49/50/52/345495052.db2.gz WPDDCOVQZOQLMH-MRVPVSSYSA-N 2 0 184.214 0.880 10 10 ACCERP [NH3+]CC[C@H]([NH3+])c1cccc(O)c1O 306649988 345516900 /nfs/dbraw/zinc/51/69/00/345516900.db2.gz QVDQZAGKTRLTBY-ZETCQYMHSA-N 2 0 182.223 0.446 10 10 ACCERP Nc1cc(F)cc([C@@H]([NH3+])CC[NH3+])c1O 306653185 345519828 /nfs/dbraw/zinc/51/98/28/345519828.db2.gz IUTFMPHQSNCIPV-ZETCQYMHSA-N 2 0 199.229 0.462 10 10 ACCERP [NH3+]CC[C@@H]([NH3+])c1ccc(O)c(O)c1 306661597 345525989 /nfs/dbraw/zinc/52/59/89/345525989.db2.gz RYJROWZKWZAZPG-SSDOTTSWSA-N 2 0 182.223 0.446 10 10 ACCERP [NH3+]CC[C@H]([NH3+])c1c(O)cc(O)cc1O 306736970 345583767 /nfs/dbraw/zinc/58/37/67/345583767.db2.gz QXWKFBWDZXDVKY-LURJTMIESA-N 2 0 198.222 0.152 10 10 ACCERP [NH3+]CC[C@H]([NH3+])c1ccc(O)c(O)c1 306738914 345585551 /nfs/dbraw/zinc/58/55/51/345585551.db2.gz RYJROWZKWZAZPG-ZETCQYMHSA-N 2 0 182.223 0.446 10 10 ACCERP [NH3+]CC[C@H]([NH3+])c1cc(F)ccc1O 306743102 345587445 /nfs/dbraw/zinc/58/74/45/345587445.db2.gz WPDDCOVQZOQLMH-QMMMGPOBSA-N 2 0 184.214 0.880 10 10 ACCERP Cc1ccc(N)c(O)c1[C@H]([NH3+])CC[NH3+] 306800788 345622983 /nfs/dbraw/zinc/62/29/83/345622983.db2.gz PJPQEEMTUGGPNE-SSDOTTSWSA-N 2 0 195.266 0.631 10 10 ACCERP Cc1ccc(N)c(O)c1[C@@H]([NH3+])CC[NH3+] 306800789 345623448 /nfs/dbraw/zinc/62/34/48/345623448.db2.gz PJPQEEMTUGGPNE-ZETCQYMHSA-N 2 0 195.266 0.631 10 10 ACCERP [NH3+]CC[C@@H]([NH3+])c1cc(O)ccc1O 306812972 345631145 /nfs/dbraw/zinc/63/11/45/345631145.db2.gz BJBPDQBVJTZIEG-MRVPVSSYSA-N 2 0 182.223 0.446 10 10 ACCERP [NH3+]CC[C@H]([NH3+])c1cc(O)ccc1O 306812983 345631249 /nfs/dbraw/zinc/63/12/49/345631249.db2.gz BJBPDQBVJTZIEG-QMMMGPOBSA-N 2 0 182.223 0.446 10 10 ACCERP [NH3+]CC[C@@H]([NH3+])c1c(O)cc(O)cc1O 306868330 345669053 /nfs/dbraw/zinc/66/90/53/345669053.db2.gz QXWKFBWDZXDVKY-ZCFIWIBFSA-N 2 0 198.222 0.152 10 10 ACCERP Nc1c(F)ccc([C@@H]([NH3+])CC[NH3+])c1O 306875885 345673287 /nfs/dbraw/zinc/67/32/87/345673287.db2.gz BLRFJTORGBYSKA-ZETCQYMHSA-N 2 0 199.229 0.462 10 10 ACCERP Nc1cc(F)cc([C@H]([NH3+])CC[NH3+])c1O 306937307 345708121 /nfs/dbraw/zinc/70/81/21/345708121.db2.gz IUTFMPHQSNCIPV-SSDOTTSWSA-N 2 0 199.229 0.462 10 10 ACCERP Nc1c(F)ccc([C@H]([NH3+])CC[NH3+])c1O 306998278 345742014 /nfs/dbraw/zinc/74/20/14/345742014.db2.gz BLRFJTORGBYSKA-SSDOTTSWSA-N 2 0 199.229 0.462 10 10 ACCERP [NH3+]CC[C@@H]([NH3+])c1cccc(O)c1O 307065088 345788858 /nfs/dbraw/zinc/78/88/58/345788858.db2.gz QVDQZAGKTRLTBY-SSDOTTSWSA-N 2 0 182.223 0.446 10 10 ACCERP [NH3+]CC[C@@H]([NH3+])c1ccc(O)c(O)c1O 307090079 345803973 /nfs/dbraw/zinc/80/39/73/345803973.db2.gz PGNBFLLMOMDQJW-ZCFIWIBFSA-N 2 0 198.222 0.152 10 10 ACCERP [NH3+]CC[C@H]([NH3+])c1ccc(O)c(O)c1O 307090078 345804107 /nfs/dbraw/zinc/80/41/07/345804107.db2.gz PGNBFLLMOMDQJW-LURJTMIESA-N 2 0 198.222 0.152 10 10 ACCERP CN(C)c1ccc(C[NH3+])cc1C[NH3+] 520885793 352163023 /nfs/dbraw/zinc/16/30/23/352163023.db2.gz ILFJZJHQEBXXMB-UHFFFAOYSA-N 2 0 179.267 0.670 10 10 ACCERP [NH3+]CCC[C@@H]([NH3+])c1cc(O)ccc1O 575438834 352203308 /nfs/dbraw/zinc/20/33/08/352203308.db2.gz CIPSPIDWNPCJMF-SECBINFHSA-N 2 0 196.250 0.837 10 10 ACCERP [NH3+]CCC[C@@H]([NH3+])c1ccc(O)cc1O 575438955 352203349 /nfs/dbraw/zinc/20/33/49/352203349.db2.gz PAHXHPDPHDIPMP-SECBINFHSA-N 2 0 196.250 0.837 10 10 ACCERP [NH3+]CCC[C@H]([NH3+])c1cc(O)ccc1O 575439512 352203931 /nfs/dbraw/zinc/20/39/31/352203931.db2.gz CIPSPIDWNPCJMF-VIFPVBQESA-N 2 0 196.250 0.837 10 10 ACCERP [NH3+]CCC[C@H]([NH3+])c1ccc(O)c(O)c1 575439373 352204002 /nfs/dbraw/zinc/20/40/02/352204002.db2.gz SZPSFHCSUDUHBP-QMMMGPOBSA-N 2 0 196.250 0.837 10 10 ACCERP [NH3+]CCC[C@@H]([NH3+])c1ccc(O)c(O)c1 575439122 352204120 /nfs/dbraw/zinc/20/41/20/352204120.db2.gz SZPSFHCSUDUHBP-MRVPVSSYSA-N 2 0 196.250 0.837 10 10 ACCERP [NH3+]CCC[C@@H]([NH3+])c1cccc(O)c1O 575440081 352204546 /nfs/dbraw/zinc/20/45/46/352204546.db2.gz UGPNQFQQRWQZLA-MRVPVSSYSA-N 2 0 196.250 0.837 10 10 ACCERP [NH3+]CCC[C@H]([NH3+])c1ccc(O)cc1O 575440347 352204625 /nfs/dbraw/zinc/20/46/25/352204625.db2.gz PAHXHPDPHDIPMP-VIFPVBQESA-N 2 0 196.250 0.837 10 10 ACCERP [NH3+]CCC[C@H]([NH3+])c1cccc(O)c1O 575440413 352204913 /nfs/dbraw/zinc/20/49/13/352204913.db2.gz UGPNQFQQRWQZLA-QMMMGPOBSA-N 2 0 196.250 0.837 10 10 ACCERP C[NH2+]CCc1ccc(O)c(C[NH3+])c1 257811421 573427203 /nfs/dbraw/zinc/42/72/03/573427203.db2.gz BAQYIXRRUAJAQQ-UHFFFAOYSA-N 2 0 180.251 0.613 10 10 ACCERP C[C@@]([NH3+])(CO)c1cc(C[NH3+])ccc1O 238437586 573549930 /nfs/dbraw/zinc/54/99/30/573549930.db2.gz FARLBBXIJVBREB-SNVBAGLBSA-N 2 0 196.250 0.017 10 10 ACCERP [NH3+]Cc1cc(O)c(C[NH3+])cc1O 258062378 573560291 /nfs/dbraw/zinc/56/02/91/573560291.db2.gz SRNNTTMMSJAQIO-UHFFFAOYSA-N 2 0 168.196 0.015 10 10 ACCERP C[C@]([NH3+])(CO)c1cc(C[NH3+])ccc1O 238506299 573757084 /nfs/dbraw/zinc/75/70/84/573757084.db2.gz FARLBBXIJVBREB-JTQLQIEISA-N 2 0 196.250 0.017 10 10 ACCERP