smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCSc1ccc(C)c([N+](=O)[O-])c1 238299993 573186572 /nfs/dbraw/zinc/18/65/72/573186572.db2.gz YEBXFNGOYNZUQY-UHFFFAOYSA-N 0 0 197.259 3.015 10 5 AGBERN CC(C)C/C(=C\[C@@H](C)C(C)C)[N+](=O)[O-] 308515023 573186842 /nfs/dbraw/zinc/18/68/42/573186842.db2.gz MRLKFMFQLCMFRO-UEUZTHOGSA-N 0 0 199.294 3.485 10 5 AGBERN CC/C(=C\c1sccc1C)[N+](=O)[O-] 42905932 573282024 /nfs/dbraw/zinc/28/20/24/573282024.db2.gz UXUYJJRPFUYJAZ-SOFGYWHQSA-N 0 0 197.259 3.084 10 5 AGBERN CC(C)CCc1ccc([N+](=O)[O-])cc1 78073084 573423231 /nfs/dbraw/zinc/42/32/31/573423231.db2.gz XAAYNJHJDDETLW-UHFFFAOYSA-N 0 0 193.246 3.183 10 5 AGBERN Cc1cnc2cnc3ccccc3c2c1 39212286 571910313 /nfs/dbraw/zinc/91/03/13/571910313.db2.gz TZFOVLNUOUXHKZ-UHFFFAOYSA-N 0 0 194.237 3.091 10 5 AGBERN CC(C)/C(=C\[C@@H](C)C(C)C)[N+](=O)[O-] 308294279 573183030 /nfs/dbraw/zinc/18/30/30/573183030.db2.gz RHFULCSTVSZYSB-ZFZMKPAXSA-N 0 0 185.267 3.095 10 5 AGBERN Oc1cccc2ccc3ncccc3c12 238689517 573637495 /nfs/dbraw/zinc/63/74/95/573637495.db2.gz BMOIPAZPNKPZJL-UHFFFAOYSA-N 0 0 195.221 3.094 10 5 AGBERN CC(C)C/C(=C\C1CCCC1)[N+](=O)[O-] 54929732 571690618 /nfs/dbraw/zinc/69/06/18/571690618.db2.gz WBZRFUYWGYQGTQ-DHZHZOJOSA-N 0 0 197.278 3.383 10 5 AGBERN CC(C)C/C(=C\C(C)(C)C)[N+](=O)[O-] 54929686 571691631 /nfs/dbraw/zinc/69/16/31/571691631.db2.gz XIBKLJJFDAGFHN-VQHVLOKHSA-N 0 0 185.267 3.239 10 5 AGBERN CC[C@@H](C)/C=C(/CC(C)C)[N+](=O)[O-] 54929726 571691478 /nfs/dbraw/zinc/69/14/78/571691478.db2.gz HPJFHHWGNJGRIY-SBMLRHLQSA-N 0 0 185.267 3.239 10 5 AGBERN CC[C@H](C)/C=C(/CC(C)C)[N+](=O)[O-] 54929727 571692271 /nfs/dbraw/zinc/69/22/71/571692271.db2.gz HPJFHHWGNJGRIY-CBFJXKFUSA-N 0 0 185.267 3.239 10 5 AGBERN CC(C)c1cc(Cl)cc([N+](=O)[O-])c1 219837820 571709326 /nfs/dbraw/zinc/70/93/26/571709326.db2.gz KDUABLQJBGLBMW-UHFFFAOYSA-N 0 0 199.637 3.372 10 5 AGBERN c1ccc2c(c1)ccc1ccncc12 6118576 571860811 /nfs/dbraw/zinc/86/08/11/571860811.db2.gz FZICDBOJOMQACG-UHFFFAOYSA-N 0 0 179.222 3.388 10 5 AGBERN CC/C(=C/[C@@H](C)CC(C)C)[N+](=O)[O-] 300875714 572000008 /nfs/dbraw/zinc/00/00/08/572000008.db2.gz IERSWGLUYGLTOA-CBFJXKFUSA-N 0 0 185.267 3.239 10 5 AGBERN CC/C(=C/[C@H](C)CC(C)C)[N+](=O)[O-] 300875716 571999934 /nfs/dbraw/zinc/99/99/34/571999934.db2.gz IERSWGLUYGLTOA-SBMLRHLQSA-N 0 0 185.267 3.239 10 5 AGBERN CC(C)(C)Cc1ccc([N+](=O)[O-])cc1 33836269 572037699 /nfs/dbraw/zinc/03/76/99/572037699.db2.gz IUGYOAJVGUBJFF-UHFFFAOYSA-N 0 0 193.246 3.183 10 5 AGBERN CC(C)=Cc1ccccc1[N+](=O)[O-] 34410863 572080125 /nfs/dbraw/zinc/08/01/25/572080125.db2.gz XMGFCUOCBDYVCR-UHFFFAOYSA-N 0 0 177.203 3.018 10 5 AGBERN CC/C(=C\c1cccc(C)c1)[N+](=O)[O-] 42905958 572238845 /nfs/dbraw/zinc/23/88/45/572238845.db2.gz CXGDUMUHMMTNRV-DHZHZOJOSA-N 0 0 191.230 3.023 10 5 AGBERN c1ccc2[nH]c3ccccc3[nH][nH]c2c1 238687452 572386429 /nfs/dbraw/zinc/38/64/29/572386429.db2.gz WVBJKEPRYOQZMJ-UHFFFAOYSA-N 0 0 197.241 3.102 10 5 AGBERN c1cc2ccc3ccc4cnc(c1)c2n34 238679185 572384842 /nfs/dbraw/zinc/38/48/42/572384842.db2.gz BRLPYYWWAIEXJZ-UHFFFAOYSA-N 0 0 192.221 3.079 10 5 AGBERN O=c1c2c[nH]ccc-2cc2ccccc12 238716139 572409463 /nfs/dbraw/zinc/40/94/63/572409463.db2.gz XFAOSLGLALDBCM-UHFFFAOYSA-N 0 0 195.221 3.094 10 5 AGBERN Cc1cccc2c1nnc1ccccc12 32205278 572449196 /nfs/dbraw/zinc/44/91/96/572449196.db2.gz VOIVITDCORELIS-UHFFFAOYSA-N 0 0 194.237 3.091 10 5 AGBERN CC(C)/C(=C\c1cccs1)[N+](=O)[O-] 308053896 572538653 /nfs/dbraw/zinc/53/86/53/572538653.db2.gz ORQQISIHXRLWIN-RMKNXTFCSA-N 0 0 197.259 3.022 10 5 AGBERN CC(C)/C(=C\c1ccsc1)[N+](=O)[O-] 308061438 572559169 /nfs/dbraw/zinc/55/91/69/572559169.db2.gz UZYRFVFRUXCYFB-WEVVVXLNSA-N 0 0 197.259 3.022 10 5 AGBERN CCCC/C(=C/c1ccco1)[N+](=O)[O-] 209068773 572614708 /nfs/dbraw/zinc/61/47/08/572614708.db2.gz WGOPMSJPPIEMPB-HJWRWDBZSA-N 0 0 195.218 3.087 10 5 AGBERN C/C=C(/C)c1cccc([N+](=O)[O-])c1 209824055 572756086 /nfs/dbraw/zinc/75/60/86/572756086.db2.gz GQOURXOAWXXXLC-BAQGIRSFSA-N 0 0 177.203 3.018 10 5 AGBERN C/C(=C\C(C(C)C)C(C)C)[N+](=O)[O-] 308182914 572913623 /nfs/dbraw/zinc/91/36/23/572913623.db2.gz IGILKWASUDHSLH-RMKNXTFCSA-N 0 0 185.267 3.095 10 5 AGBERN CC/C(=C/[C@H](C)C(C)(C)C)[N+](=O)[O-] 308193421 572923955 /nfs/dbraw/zinc/92/39/55/572923955.db2.gz PCRFMCTUMZVEPB-FZGDARCMSA-N 0 0 185.267 3.239 10 5 AGBERN CC/C(=C\[C@H](C)C(C)(C)C)[N+](=O)[O-] 308193422 572925166 /nfs/dbraw/zinc/92/51/66/572925166.db2.gz PCRFMCTUMZVEPB-INTFFVIUSA-N 0 0 185.267 3.239 10 5 AGBERN CC(C)c1c(Cl)cccc1[N+](=O)[O-] 199959914 572975459 /nfs/dbraw/zinc/97/54/59/572975459.db2.gz WJYGYCFVFIDIRB-UHFFFAOYSA-N 0 0 199.637 3.372 10 5 AGBERN C/C(=C/C1CCC(C)(C)CC1)[N+](=O)[O-] 308480086 573016054 /nfs/dbraw/zinc/01/60/54/573016054.db2.gz KZLPVQNEHFXLCW-HJWRWDBZSA-N 0 0 197.278 3.383 10 5 AGBERN CC/C(=C\C(C(C)C)C(C)C)[N+](=O)[O-] 308478422 573025877 /nfs/dbraw/zinc/02/58/77/573025877.db2.gz LXXNGGCNSXAGMU-JXMROGBWSA-N 0 0 199.294 3.485 10 5 AGBERN CC/C(=C/C(C(C)C)C(C)C)[N+](=O)[O-] 308478850 573029311 /nfs/dbraw/zinc/02/93/11/573029311.db2.gz LXXNGGCNSXAGMU-YFHOEESVSA-N 0 0 199.294 3.485 10 5 AGBERN CCSc1cccc(C)c1[N+](=O)[O-] 238303556 573171694 /nfs/dbraw/zinc/17/16/94/573171694.db2.gz RXPAAMZWRWUVPE-UHFFFAOYSA-N 0 0 197.259 3.015 10 5 AGBERN CCSc1cccc([N+](=O)[O-])c1C 238304763 573177616 /nfs/dbraw/zinc/17/76/16/573177616.db2.gz HNJJLVVSLXPZSD-UHFFFAOYSA-N 0 0 197.259 3.015 10 5 AGBERN CS[C@@H](C)c1ccc([N+](=O)[O-])cc1 115332894 573179012 /nfs/dbraw/zinc/17/90/12/573179012.db2.gz QZJHGMUSZYYJPR-ZETCQYMHSA-N 0 0 197.259 3.019 10 5 AGBERN CC(C)/C(=C\[C@H](C)C(C)C)[N+](=O)[O-] 308294275 573181207 /nfs/dbraw/zinc/18/12/07/573181207.db2.gz RHFULCSTVSZYSB-CMWXKVOJSA-N 0 0 185.267 3.095 10 5 AGBERN CC(C)C/C(=C/[C@@H](C)C(C)C)[N+](=O)[O-] 308515019 573187562 /nfs/dbraw/zinc/18/75/62/573187562.db2.gz MRLKFMFQLCMFRO-PAKSIRSJSA-N 0 0 199.294 3.485 10 5 AGBERN CC(C)C/C(=C/[C@H](C)C(C)C)[N+](=O)[O-] 308515021 573187892 /nfs/dbraw/zinc/18/78/92/573187892.db2.gz MRLKFMFQLCMFRO-QBQSQJOESA-N 0 0 199.294 3.485 10 5 AGBERN CC(C)C/C(=C\[C@H](C)C(C)C)[N+](=O)[O-] 308515025 573188052 /nfs/dbraw/zinc/18/80/52/573188052.db2.gz MRLKFMFQLCMFRO-VUBLIPMDSA-N 0 0 199.294 3.485 10 5 AGBERN CCSc1ccc([N+](=O)[O-])c(C)c1 238301422 573193762 /nfs/dbraw/zinc/19/37/62/573193762.db2.gz BYWJTSRFAMBFFD-UHFFFAOYSA-N 0 0 197.259 3.015 10 5 AGBERN C[C@H](CC1CCCCCC1)[N+](=O)[O-] 257822101 573501770 /nfs/dbraw/zinc/50/17/70/573501770.db2.gz GCVVMORNICNMJR-SECBINFHSA-N 0 0 185.267 3.012 10 5 AGBERN C/C=C\c1c(Cl)cccc1[N+](=O)[O-] 248200308 573870718 /nfs/dbraw/zinc/87/07/18/573870718.db2.gz VCPMDRYBUSGZQT-RQOWECAXSA-N 0 0 197.621 3.281 10 5 AGBERN O=[N+]([O-])c1cc(Cl)ccc1C1CC1 238562234 573888995 /nfs/dbraw/zinc/88/89/95/573888995.db2.gz HWQUMFXZCNXMKM-UHFFFAOYSA-N 0 0 197.621 3.126 10 5 AGBERN Cc1cc(C(C)C)cc(C)c1[N+](=O)[O-] 584623727 490154068 /nfs/dbraw/zinc/15/40/68/490154068.db2.gz MKBGCLOPBPNDNF-UHFFFAOYSA-N 0 0 193.246 3.335 10 5 AGBERN CC/C(=C\c1ccccc1C)[N+](=O)[O-] 42905940 343250523 /nfs/dbraw/zinc/25/05/23/343250523.db2.gz MCGBRUOZRNPRAC-DHZHZOJOSA-N 0 0 191.230 3.023 10 5 AGBERN CC/C=C/c1ccc([N+](=O)[O-])cc1 90414929 343675754 /nfs/dbraw/zinc/67/57/54/343675754.db2.gz QCTOLAWHEOBYBH-ONEGZZNKSA-N 0 0 177.203 3.018 10 5 AGBERN CC/C=C\c1ccc([N+](=O)[O-])cc1 90414928 343675785 /nfs/dbraw/zinc/67/57/85/343675785.db2.gz QCTOLAWHEOBYBH-ARJAWSKDSA-N 0 0 177.203 3.018 10 5 AGBERN O=[N+]([O-])c1ccccc1/C=C/C1CC1 90469353 343675796 /nfs/dbraw/zinc/67/57/96/343675796.db2.gz FSUOVUOTCOOEQK-BQYQJAHWSA-N 0 0 189.214 3.018 10 5 AGBERN CS[C@@H](C)c1cccc([N+](=O)[O-])c1 117573384 343772929 /nfs/dbraw/zinc/77/29/29/343772929.db2.gz QPEWBQFOGNTRTH-ZETCQYMHSA-N 0 0 197.259 3.019 10 5 AGBERN C/C(=C/c1cc(C)sc1C)[N+](=O)[O-] 1506762 166048874 /nfs/dbraw/zinc/04/88/74/166048874.db2.gz QBJVUCUFFRPXQM-XQRVVYSFSA-N 0 0 197.259 3.002 10 5 AGBERN CCCCC1([N+](=O)[O-])CCCCC1 5308350 166847234 /nfs/dbraw/zinc/84/72/34/166847234.db2.gz ALDPSZKFDCOIQE-UHFFFAOYSA-N 0 0 185.267 3.156 10 5 AGBERN CC[C@H](C)c1cccc([N+](=O)[O-])c1 5925520 167634499 /nfs/dbraw/zinc/63/44/99/167634499.db2.gz XOLORNDFLIOCMW-QMMMGPOBSA-N 0 0 179.219 3.108 10 5 AGBERN Cc1cnc2cc3ccccc3cc2n1 44857681 168909381 /nfs/dbraw/zinc/90/93/81/168909381.db2.gz GSLNWEQAVSJUGG-UHFFFAOYSA-N 0 0 194.237 3.091 10 5 AGBERN c1cc2ccc3ccc4[nH]c(c1)c2n34 100308322 169472808 /nfs/dbraw/zinc/47/28/08/169472808.db2.gz DXTCQDZKSJUBLM-UHFFFAOYSA-N 0 0 180.210 3.012 10 5 AGBERN O=[N+]([O-])c1ccc2cccc3c2c1C=C3 6094535 171164792 /nfs/dbraw/zinc/16/47/92/171164792.db2.gz LPWUIXPRXPFELN-UHFFFAOYSA-N 0 0 197.193 3.232 10 5 AGBERN O=[N+]([O-])c1ccc2c3c(cccc13)C=C2 6094400 171165152 /nfs/dbraw/zinc/16/51/52/171165152.db2.gz ARAFHJWYEUNRII-UHFFFAOYSA-N 0 0 197.193 3.232 10 5 AGBERN C/C(=C\[C@H](C)C1CCCCC1)[N+](=O)[O-] 308517156 346310513 /nfs/dbraw/zinc/31/05/13/346310513.db2.gz OIGFHZNMSXRLKR-WKMLFNHBSA-N 0 0 197.278 3.383 10 5 AGBERN C[N+](C)([O-])C1CCCCCCCC1 31672871 343093559 /nfs/dbraw/zinc/09/35/59/343093559.db2.gz KWJBJGIRHNBDFM-UHFFFAOYSA-N 0 0 185.311 3.064 10 5 AGBERN CC/C(=C\c1ccc(C)cc1)[N+](=O)[O-] 42905848 343250597 /nfs/dbraw/zinc/25/05/97/343250597.db2.gz YUDIMQCLFNBLGC-DHZHZOJOSA-N 0 0 191.230 3.023 10 5 AGBERN CCc1ccc([N+](=O)[O-])cc1C(C)C 71973593 343559562 /nfs/dbraw/zinc/55/95/62/343559562.db2.gz YEVGNRNRCUDHRE-UHFFFAOYSA-N 0 0 193.246 3.281 10 5 AGBERN CS[C@H](C)c1cccc([N+](=O)[O-])c1 117573387 343772905 /nfs/dbraw/zinc/77/29/05/343772905.db2.gz QPEWBQFOGNTRTH-SSDOTTSWSA-N 0 0 197.259 3.019 10 5 AGBERN C/C(=C\[C@@H](C)C1CCCCC1)[N+](=O)[O-] 308517154 346310666 /nfs/dbraw/zinc/31/06/66/346310666.db2.gz OIGFHZNMSXRLKR-NCXKZPMSSA-N 0 0 197.278 3.383 10 5 AGBERN c1ccc2c(c1)c1cccc3cnc2n31 584596784 346719551 /nfs/dbraw/zinc/71/95/51/346719551.db2.gz BWVMXUQZORFLLO-UHFFFAOYSA-N 0 0 192.221 3.079 10 5 AGBERN CC(C)=C(C)c1ccccc1[N+](=O)[O-] 584613560 346728481 /nfs/dbraw/zinc/72/84/81/346728481.db2.gz WNZUOHNMHGHPPL-UHFFFAOYSA-N 0 0 191.230 3.408 10 5 AGBERN Cc1cc(C)c([N+](=O)[O-])c(C(C)C)c1 584623148 352907630 /nfs/dbraw/zinc/90/76/30/352907630.db2.gz MMAXXUDCPAEAAO-UHFFFAOYSA-N 0 0 193.246 3.335 10 5 AGBERN Cc1ccc2c(cnc3ccccc32)n1 39212285 571909766 /nfs/dbraw/zinc/90/97/66/571909766.db2.gz UQBFMEZGPOKSSW-UHFFFAOYSA-N 0 0 194.237 3.091 10 5 AGBERN CC(C)/C(=C/[C@H](C)C(C)C)[N+](=O)[O-] 308294276 573184402 /nfs/dbraw/zinc/18/44/02/573184402.db2.gz RHFULCSTVSZYSB-LKJZUNMESA-N 0 0 185.267 3.095 10 5 AGBERN C[C@@H](CC1CCCCCC1)[N+](=O)[O-] 257822102 573501340 /nfs/dbraw/zinc/50/13/40/573501340.db2.gz GCVVMORNICNMJR-VIFPVBQESA-N 0 0 185.267 3.012 10 5 AGBERN