smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2[nH]cc([N+](=O)[O-])c2c1 307486785 538317593 /nfs/dbraw/zinc/31/75/93/538317593.db2.gz BOGMNCUGSGGREO-UHFFFAOYSA-N 0 0 176.175 2.385 20 5 AEBDRN CCC[C@H](C)CCCC(=O)NO 379328400 538347704 /nfs/dbraw/zinc/34/77/04/538347704.db2.gz PELWEGWPGDEFQI-QMMMGPOBSA-N 0 0 173.256 2.098 20 5 AEBDRN CCC[C@@H](C)CCCC(=O)NO 379328399 538347723 /nfs/dbraw/zinc/34/77/23/538347723.db2.gz PELWEGWPGDEFQI-MRVPVSSYSA-N 0 0 173.256 2.098 20 5 AEBDRN CC/C=C/CCn1cnc([N+](=O)[O-])c1 613399654 573593900 /nfs/dbraw/zinc/59/39/00/573593900.db2.gz ZVLHEDHWAUULAX-ONEGZZNKSA-N 0 0 195.222 2.148 20 5 AEBDRN CC/C=C\CCn1cnc([N+](=O)[O-])c1 613399653 573593577 /nfs/dbraw/zinc/59/35/77/573593577.db2.gz ZVLHEDHWAUULAX-ARJAWSKDSA-N 0 0 195.222 2.148 20 5 AEBDRN CC(=O)c1cc(C)cc([N+](=O)[O-])c1C 83185891 1169113548 /nfs/dbraw/zinc/11/35/48/1169113548.db2.gz 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582564349 /nfs/dbraw/zinc/56/43/49/582564349.db2.gz QBBUEFYQWBIFSU-UHFFFAOYSA-N 0 0 191.296 2.433 20 5 AEBDRN Cc1cccc(SCC[N+](=O)[O-])c1 899877157 582565008 /nfs/dbraw/zinc/56/50/08/582565008.db2.gz WPZZGDJTXGGPKM-UHFFFAOYSA-N 0 0 197.259 2.364 20 5 AEBDRN CC(C)[C@H](C)SCC[N+](=O)[O-] 901496563 582586778 /nfs/dbraw/zinc/58/67/78/582586778.db2.gz KEMPVKRDRFLIOL-ZETCQYMHSA-N 0 0 177.269 2.041 20 5 AEBDRN CC(C)[C@@H](C)SCC[N+](=O)[O-] 901496562 582586897 /nfs/dbraw/zinc/58/68/97/582586897.db2.gz KEMPVKRDRFLIOL-SSDOTTSWSA-N 0 0 177.269 2.041 20 5 AEBDRN CCSCc1cccnc1[N+](=O)[O-] 902298534 582596381 /nfs/dbraw/zinc/59/63/81/582596381.db2.gz SHJBMMMAODJPOU-UHFFFAOYSA-N 0 0 198.247 2.243 20 5 AEBDRN Cc1cc(OCCF)ccc1[N+](=O)[O-] 196044542 582677766 /nfs/dbraw/zinc/67/77/66/582677766.db2.gz SJGOGHAQKZRWEE-UHFFFAOYSA-N 0 0 199.181 2.252 20 5 AEBDRN CN(CCF)c1ccccc1[N+](=O)[O-] 601170399 582698055 /nfs/dbraw/zinc/69/80/55/582698055.db2.gz QVJMVZXRHCLGOX-UHFFFAOYSA-N 0 0 198.197 2.001 20 5 AEBDRN O=[N+]([O-])c1sccc1N1CC=CC1 601173963 582698155 /nfs/dbraw/zinc/69/81/55/582698155.db2.gz NJHZRBQFKFACKA-UHFFFAOYSA-N 0 0 196.231 2.033 20 5 AEBDRN C=C=CCNc1ccccc1[N+](=O)[O-] 820586782 583023110 /nfs/dbraw/zinc/02/31/10/583023110.db2.gz QFBNMXHOJVZINV-UHFFFAOYSA-N 0 0 190.202 2.348 20 5 AEBDRN CCNc1cc([N+](=O)[O-])ccc1NC 843297991 583132309 /nfs/dbraw/zinc/13/23/09/583132309.db2.gz KGWCJVTYVFZRJD-UHFFFAOYSA-N 0 0 195.222 2.068 20 5 AEBDRN CN(CCF)c1ccc([N+](=O)[O-])cc1 865839901 583329109 /nfs/dbraw/zinc/32/91/09/583329109.db2.gz XGBMRTQIMXLTIL-UHFFFAOYSA-N 0 0 198.197 2.001 20 5 AEBDRN C=C=CCNc1ccc([N+](=O)[O-])cc1 196647569 1188783191 /nfs/dbraw/zinc/78/31/91/1188783191.db2.gz AIQJNAAWKINXQP-UHFFFAOYSA-N 0 0 190.202 2.348 20 5 AEBDRN CCCCCC(C)(C)C(=O)NO 379314148 697807980 /nfs/dbraw/zinc/80/79/80/697807980.db2.gz LQWWSQWERIQDLZ-UHFFFAOYSA-N 0 0 173.256 2.098 20 5 AEBDRN CCCCCC[C@@H](C)CC(=O)NO 388692287 697987449 /nfs/dbraw/zinc/98/74/49/697987449.db2.gz LDORMZCWWOMEPU-SECBINFHSA-N 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/nfs/dbraw/zinc/12/18/88/343121888.db2.gz BGLMRHYPBSQOTA-UHFFFAOYSA-N 0 0 176.175 2.385 20 5 AEBDRN CCC(=O)c1cc(F)ccc1[N+](=O)[O-] 34964953 343126799 /nfs/dbraw/zinc/12/67/99/343126799.db2.gz QVRDHUNRRQAHAT-UHFFFAOYSA-N 0 0 197.165 2.327 20 5 AEBDRN Cc1ccc(NC2CC2)c([N+](=O)[O-])c1 37401027 343167865 /nfs/dbraw/zinc/16/78/65/343167865.db2.gz YFCAQDQIZBXGDQ-UHFFFAOYSA-N 0 0 192.218 2.478 20 5 AEBDRN O=[N+]([O-])c1cn([C@@H]2C=CCCC2)cn1 38812004 343190931 /nfs/dbraw/zinc/19/09/31/343190931.db2.gz KQEKOKDXHKWSIQ-MRVPVSSYSA-N 0 0 193.206 2.073 20 5 AEBDRN Cc1cc(Cl)nc(C)c1[N+](=O)[O-] 72266098 343567956 /nfs/dbraw/zinc/56/79/56/343567956.db2.gz MZJLDJKORNDTNV-UHFFFAOYSA-N 0 0 186.598 2.260 20 5 AEBDRN Cc1cc(NC(C)C)ncc1[N+](=O)[O-] 84843702 343637998 /nfs/dbraw/zinc/63/79/98/343637998.db2.gz HAECKZCNRQBLGE-UHFFFAOYSA-N 0 0 195.222 2.119 20 5 AEBDRN Cc1cc([N+](=O)[O-])cc2[nH]ccc12 95930399 343690657 /nfs/dbraw/zinc/69/06/57/343690657.db2.gz PTZHKODNLXFZBR-UHFFFAOYSA-N 0 0 176.175 2.385 20 5 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