smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cnc([N+](=O)[O-])c1SC[C@H](O)CO ZINC000000983899 350965750 /nfs/dbraw/zinc/96/57/50/350965750.db2.gz YHCMLZIYJWGBTA-RXMQYKEDSA-N 0 0 233.249 -0.226 40 5 BBBBRN Cn1cnc([N+](=O)[O-])c1SC[C@@H](O)CO ZINC000000983900 180774361 /nfs/dbraw/zinc/77/43/61/180774361.db2.gz YHCMLZIYJWGBTA-YFKPBYRVSA-N 0 0 233.249 -0.226 40 5 BBBBRN O=C(Cn1cnc([N+](=O)[O-])n1)NC1CC1 ZINC000001442518 182072789 /nfs/dbraw/zinc/07/27/89/182072789.db2.gz AKSADRHJFBOBBF-UHFFFAOYSA-N 0 0 211.181 -0.535 40 5 BBBBRN O=[N+]([O-])[C@H](CO)CC[C@@H](CO)[N+](=O)[O-] ZINC000001564000 356954433 /nfs/dbraw/zinc/95/44/33/356954433.db2.gz DTJWQPZKFAIYFF-WDSKDSINSA-N 0 0 208.170 -0.958 40 5 BBBBRN O=[N+]([O-])[C@@H](CO)CC[C@H](CO)[N+](=O)[O-] ZINC000001564003 356954687 /nfs/dbraw/zinc/95/46/87/356954687.db2.gz DTJWQPZKFAIYFF-PHDIDXHHSA-N 0 0 208.170 -0.958 40 5 BBBBRN COc1cc([N+](=O)[O-])c(OC)n[n+]1[O-] ZINC000001566754 356954300 /nfs/dbraw/zinc/95/43/00/356954300.db2.gz SEMUBOCKJMUREH-UHFFFAOYSA-N 0 0 201.138 -0.360 40 5 BBBBRN O=[N+]([O-])[C@H](CO)CCC[C@@H](CO)[N+](=O)[O-] ZINC000001577856 182919971 /nfs/dbraw/zinc/91/99/71/182919971.db2.gz PNUSDWIBPOUKOB-BQBZGAKWSA-N 0 0 222.197 -0.568 40 5 BBBBRN O=[N+]([O-])[C@@H](CO)CCC[C@H](CO)[N+](=O)[O-] ZINC000001577859 356966141 /nfs/dbraw/zinc/96/61/41/356966141.db2.gz PNUSDWIBPOUKOB-RNFRBKRXSA-N 0 0 222.197 -0.568 40 5 BBBBRN Cn1cnc([N+](=O)[O-])c1SC[C@@H]([NH3+])C(=O)[O-] ZINC000001579324 356966149 /nfs/dbraw/zinc/96/61/49/356966149.db2.gz FLBYGWRKPHQGKL-SCSAIBSYSA-N 0 0 246.248 -0.168 40 5 BBBBRN O=[N+]([O-])c1nccn1C[C@@H](O)CN1CC1 ZINC000001580448 387012903 /nfs/dbraw/zinc/01/29/03/387012903.db2.gz OEWYWFJWBZNJJG-ZETCQYMHSA-N 0 0 212.209 -0.532 40 5 BBBBRN [NH3+][C@@H](Cc1[nH]cnc1[N+](=O)[O-])C(=O)[O-] ZINC000001590559 356983723 /nfs/dbraw/zinc/98/37/23/356983723.db2.gz ACSLYMUBHGQOHG-VKHMYHEASA-N 0 0 200.154 -0.728 40 5 BBBBRN Nc1nc2cc3nc(N)c(N)nc3cc2nc1N ZINC000001642639 342706813 /nfs/dbraw/zinc/70/68/13/342706813.db2.gz XNZLTAGZYFEYRE-UHFFFAOYSA-N 0 0 242.246 -0.098 40 5 BBBBRN Nn1c(Cc2ccc([N+](=O)[O-])cc2)n[nH]c1=O ZINC000001645403 387230825 /nfs/dbraw/zinc/23/08/25/387230825.db2.gz FTZJIUOQQYVPPI-UHFFFAOYSA-N 0 0 235.203 -0.216 40 5 BBBBRN CN(C)S(=O)(=O)c1c([N+](=O)[O-])ncn1C ZINC000001670437 387331611 /nfs/dbraw/zinc/33/16/11/387331611.db2.gz YCXMYVPITJWIFQ-UHFFFAOYSA-N 0 0 234.237 -0.421 40 5 BBBBRN CNNP1(=O)OCC(C)([N+](=O)[O-])CO1 ZINC000001700850 387472093 /nfs/dbraw/zinc/47/20/93/387472093.db2.gz ADYHBJHWISPZHD-UHFFFAOYSA-N 0 0 225.141 -0.099 40 5 BBBBRN CC(CCC(N)=O)(CCC(N)=O)[N+](=O)[O-] ZINC000001706482 167805078 /nfs/dbraw/zinc/80/50/78/167805078.db2.gz PPVZREVTDIGOEZ-UHFFFAOYSA-N 0 0 217.225 -0.447 40 5 BBBBRN C[N+]1(CCCS(=O)(=O)[O-])CCOCC1 ZINC000001720084 383931591 /nfs/dbraw/zinc/93/15/91/383931591.db2.gz OUBXNWVHYCHHDP-UHFFFAOYSA-O 0 0 224.302 -0.259 40 5 in-vitro BBBBRN O=[N+]([O-])c1c(OCCO)ncnc1OCCO ZINC000003123952 385241031 /nfs/dbraw/zinc/24/10/31/385241031.db2.gz SUBNDRRKDDTOBI-UHFFFAOYSA-N 0 0 245.191 -0.873 40 5 BBBBRN O=[N+]([O-])c1c(NCCO)ncnc1NCCO ZINC000004257032 372184761 /nfs/dbraw/zinc/18/47/61/372184761.db2.gz AYVQJPRAIWWNCU-UHFFFAOYSA-N 0 0 243.223 -0.807 40 5 BBBBRN COC(=O)c1nn([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004294268 173918811 /nfs/dbraw/zinc/91/88/11/173918811.db2.gz LZRLURANKDSXQO-UHFFFAOYSA-N 0 0 216.109 -0.382 40 5 BBBBRN COCCNC(=O)Cn1nc([N+](=O)[O-])cc1C ZINC000004712884 174321876 /nfs/dbraw/zinc/32/18/76/174321876.db2.gz VQRHTDXCSGLHQC-UHFFFAOYSA-N 0 0 242.235 -0.138 40 5 BBBBRN COC(=O)c1nc(N)nc(N)c1[N+](=O)[O-] ZINC000004876897 173915368 /nfs/dbraw/zinc/91/53/68/173915368.db2.gz GEGZZLDMKGCMSS-UHFFFAOYSA-N 0 0 213.153 -0.664 40 5 BBBBRN CNc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C ZINC000004916411 384212237 /nfs/dbraw/zinc/21/22/37/384212237.db2.gz YPENWWBLQQJRDL-UHFFFAOYSA-N 0 0 214.181 -0.966 40 5 BBBBRN O=[N+]([O-])c1cccc(S(=O)(=O)NCCO)c1 ZINC000004957106 344861458 /nfs/dbraw/zinc/86/14/58/344861458.db2.gz JVJNXCUFDJYKJN-UHFFFAOYSA-N 0 0 246.244 -0.135 40 5 BBBBRN Cn1nc([N+](=O)[O-])nc1S(C)(=O)=O ZINC000005045638 384406570 /nfs/dbraw/zinc/40/65/70/384406570.db2.gz QHLAYIJLTRDSOE-UHFFFAOYSA-N 0 0 206.183 -0.873 40 5 BBBBRN Cn1c2c([N+](=O)[O-])c[nH]c2c(=O)n(C)c1=O ZINC000005060821 346259400 /nfs/dbraw/zinc/25/94/00/346259400.db2.gz LVENDNGOONFNKR-UHFFFAOYSA-N 0 0 224.176 -0.527 40 5 BBBBRN [NH3+][C@H](Cc1[nH]cnc1[N+](=O)[O-])C(=O)[O-] ZINC000005116786 346611470 /nfs/dbraw/zinc/61/14/70/346611470.db2.gz ACSLYMUBHGQOHG-GSVOUGTGSA-N 0 0 200.154 -0.728 40 5 BBBBRN Nc1ccc(N(CCO)CCO)cc1[N+](=O)[O-] ZINC000005117092 344949424 /nfs/dbraw/zinc/94/94/24/344949424.db2.gz VOLCMGPDRGNUGR-UHFFFAOYSA-N 0 0 241.247 -0.032 40 5 BBBBRN O=[N+]([O-])c1nccn1C[C@H](O)CN1CC1 ZINC000005117602 344949648 /nfs/dbraw/zinc/94/96/48/344949648.db2.gz OEWYWFJWBZNJJG-SSDOTTSWSA-N 0 0 212.209 -0.532 40 5 BBBBRN O=[N+]([O-])c1nccn1[C@@H]1C=C[C@H](O)[C@H](CO)O1 ZINC000005117630 188276740 /nfs/dbraw/zinc/27/67/40/188276740.db2.gz CJRBQXDMCWCHBW-FXQIFTODSA-N 0 0 241.203 -0.402 40 5 BBBBRN O=[N+]([O-])c1nccn1[C@@H]1C=C[C@@H](O)[C@H](CO)O1 ZINC000005117632 384462493 /nfs/dbraw/zinc/46/24/93/384462493.db2.gz CJRBQXDMCWCHBW-CSMHCCOUSA-N 0 0 241.203 -0.402 40 5 BBBBRN O=[N+]([O-])c1nccn1[C@H]1C=C[C@H](O)[C@H](CO)O1 ZINC000005117634 344949736 /nfs/dbraw/zinc/94/97/36/344949736.db2.gz CJRBQXDMCWCHBW-BIIVOSGPSA-N 0 0 241.203 -0.402 40 5 BBBBRN O=[N+]([O-])c1nccn1[C@H]1C=C[C@@H](O)[C@H](CO)O1 ZINC000005117635 188276630 /nfs/dbraw/zinc/27/66/30/188276630.db2.gz CJRBQXDMCWCHBW-GJMOJQLCSA-N 0 0 241.203 -0.402 40 5 BBBBRN CC1=C(C[N+](=O)[O-])CS(=O)(=O)[C@@H]1[N+](=O)[O-] ZINC000005416005 168087795 /nfs/dbraw/zinc/08/77/95/168087795.db2.gz SCNBNTOORGGIPJ-LURJTMIESA-N 0 0 236.205 -0.389 40 5 BBBBRN CC1=C(C[N+](=O)[O-])CS(=O)(=O)[C@H]1[N+](=O)[O-] ZINC000005416006 168087640 /nfs/dbraw/zinc/08/76/40/168087640.db2.gz SCNBNTOORGGIPJ-ZCFIWIBFSA-N 0 0 236.205 -0.389 40 5 BBBBRN CC1=C(C)[C@H]([N+](=O)[O-])S(=O)(=O)[C@H]1[N+](=O)[O-] ZINC000005416116 168086275 /nfs/dbraw/zinc/08/62/75/168086275.db2.gz NNMCSGJRHFMIGW-PHDIDXHHSA-N 0 0 236.205 -0.043 40 5 BBBBRN CC1=C(C)[C@@H]([N+](=O)[O-])S(=O)(=O)[C@@H]1[N+](=O)[O-] ZINC000005416216 168086413 /nfs/dbraw/zinc/08/64/13/168086413.db2.gz NNMCSGJRHFMIGW-WDSKDSINSA-N 0 0 236.205 -0.043 40 5 BBBBRN CCO[C@@H]1CS(=O)(=O)CC1[N+](=O)[O-] ZINC000005463038 385120781 /nfs/dbraw/zinc/12/07/81/385120781.db2.gz QAOBFUPTBFUFME-NTSWFWBYSA-N 0 0 209.223 -0.535 40 5 BBBBRN CCO[C@@H]1CS(=O)(=O)CC1[N+](=O)[O-] ZINC000005463047 385121301 /nfs/dbraw/zinc/12/13/01/385121301.db2.gz QAOBFUPTBFUFME-PHDIDXHHSA-N 0 0 209.223 -0.535 40 5 BBBBRN CCO[C@H]1CS(=O)(=O)CC1[N+](=O)[O-] ZINC000005463115 346234831 /nfs/dbraw/zinc/23/48/31/346234831.db2.gz QAOBFUPTBFUFME-WDSKDSINSA-N 0 0 209.223 -0.535 40 5 BBBBRN CCO[C@H]1CS(=O)(=O)CC1[N+](=O)[O-] ZINC000005463124 342764289 /nfs/dbraw/zinc/76/42/89/342764289.db2.gz QAOBFUPTBFUFME-RITPCOANSA-N 0 0 209.223 -0.535 40 5 BBBBRN Cc1ncc([N+](=O)[O-])n1CCc1nn[nH]n1 ZINC000005491010 180175689 /nfs/dbraw/zinc/17/56/89/180175689.db2.gz HZNCSUKWSBLJHJ-UHFFFAOYSA-N 0 0 223.196 -0.144 40 5 BBBBRN Cn1cnc([N+](=O)[O-])c1SC[C@H]([NH3+])C(=O)[O-] ZINC000005504383 180773676 /nfs/dbraw/zinc/77/36/76/180773676.db2.gz FLBYGWRKPHQGKL-BYPYZUCNSA-N 0 0 246.248 -0.168 40 5 BBBBRN CCOC(=O)CNC(=O)c1[nH]cnc1[N+](=O)[O-] ZINC000005615611 170225146 /nfs/dbraw/zinc/22/51/46/170225146.db2.gz FGPGXMNSQXMECL-UHFFFAOYSA-N 0 0 242.191 -0.389 40 5 BBBBRN NNc1ccc(-n2cnnn2)cc1[N+](=O)[O-] ZINC000005670945 346629893 /nfs/dbraw/zinc/62/98/93/346629893.db2.gz XYQJGPZTUJUDFB-UHFFFAOYSA-N 0 0 221.180 -0.144 40 5 BBBBRN O=[N+]([O-])c1nonc1N1CCOCC1 ZINC000005725653 347081978 /nfs/dbraw/zinc/08/19/78/347081978.db2.gz GUWBAOUILLXZIV-UHFFFAOYSA-N 0 0 200.154 -0.186 40 5 BBBBRN [O-][N+](CCO)(CCO)c1ncnc2[nH]cnc21 ZINC000006234793 342775307 /nfs/dbraw/zinc/77/53/07/342775307.db2.gz UJDFXVHYPPPZCS-UHFFFAOYSA-N 0 0 239.235 -0.906 40 5 in-vitro BBBBRN O=C(NC[C@H](O)CO)c1cccc([N+](=O)[O-])c1 ZINC000006505867 182234251 /nfs/dbraw/zinc/23/42/51/182234251.db2.gz QRBPJYIFNMPZJR-VIFPVBQESA-N 0 0 240.215 -0.322 40 5 BBBBRN O=C(NC[C@@H](O)CO)c1cccc([N+](=O)[O-])c1 ZINC000006505868 182221623 /nfs/dbraw/zinc/22/16/23/182221623.db2.gz QRBPJYIFNMPZJR-SECBINFHSA-N 0 0 240.215 -0.322 40 5 BBBBRN O=C(NC[C@H](O)CO)c1ccc([N+](=O)[O-])cc1 ZINC000006506011 182233771 /nfs/dbraw/zinc/23/37/71/182233771.db2.gz ANNALZIKYZEECL-VIFPVBQESA-N 0 0 240.215 -0.322 40 5 BBBBRN O=C(NC[C@@H](O)CO)c1ccc([N+](=O)[O-])cc1 ZINC000006506013 182222238 /nfs/dbraw/zinc/22/22/38/182222238.db2.gz ANNALZIKYZEECL-SECBINFHSA-N 0 0 240.215 -0.322 40 5 BBBBRN COc1n[n+]([O-])c(C)c([N+](=O)[O-])c1N ZINC000006525919 188102610 /nfs/dbraw/zinc/10/26/10/188102610.db2.gz XHXGGRMDRIJXMT-UHFFFAOYSA-N 0 0 200.154 -0.478 40 5 BBBBRN Nc1nnnn1NCc1ccc([N+](=O)[O-])cc1 ZINC000007601143 181816340 /nfs/dbraw/zinc/81/63/40/181816340.db2.gz GKJLITKDXJUELW-UHFFFAOYSA-N 0 0 235.207 -0.093 40 5 BBBBRN Nc1nnnn1NCc1cccc([N+](=O)[O-])c1 ZINC000007601181 181816265 /nfs/dbraw/zinc/81/62/65/181816265.db2.gz HHLLTCCAGKETDQ-UHFFFAOYSA-N 0 0 235.207 -0.093 40 5 BBBBRN NC(=O)Cn1cc([N+](=O)[O-])nc1Cl ZINC000008306604 181248287 /nfs/dbraw/zinc/24/82/87/181248287.db2.gz GROHHFJRIVWKSI-UHFFFAOYSA-N 0 0 204.573 -0.070 40 5 BBBBRN N=c1nc(N)n2nnc3ccccc3c2n1 ZINC000008637317 181211865 /nfs/dbraw/zinc/21/18/65/181211865.db2.gz SQHXGGDVQLMCIH-UHFFFAOYSA-N 0 0 213.204 -0.435 40 5 BBBBRN Cn1c(Sc2nc(N)n[nH]2)nnc1[N+](=O)[O-] ZINC000008856027 180623673 /nfs/dbraw/zinc/62/36/73/180623673.db2.gz YSGKQPSIJZNVHN-UHFFFAOYSA-N 0 0 242.224 -0.425 40 5 BBBBRN Nc1nc(N)c2c(n1)[n+]([O-])c1ccccc1[n+]2[O-] ZINC000013283605 181784734 /nfs/dbraw/zinc/78/47/34/181784734.db2.gz ZDRRTQAFZCGCRB-UHFFFAOYSA-N 0 0 244.214 -0.786 40 5 BBBBRN O=c1[nH]c2cc([N+](=O)[O-])cnc2[nH]c1=O ZINC000013755434 343647085 /nfs/dbraw/zinc/64/70/85/343647085.db2.gz FZAAGBYLDXVMRM-UHFFFAOYSA-N 0 0 208.133 -0.068 40 5 BBBBRN Nc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-] ZINC000016383154 357408261 /nfs/dbraw/zinc/40/82/61/357408261.db2.gz BXVBIXMPDPFPLK-UHFFFAOYSA-N 0 0 222.160 -0.293 40 5 BBBBRN CC1=C(C)[C@@H]([N+](=O)[O-])S(=O)(=O)[C@H]1[N+](=O)[O-] ZINC000016606922 168086613 /nfs/dbraw/zinc/08/66/13/168086613.db2.gz NNMCSGJRHFMIGW-OLQVQODUSA-N 0 0 236.205 -0.043 40 5 BBBBRN O=[N+]([O-])[C@@H](CO)CCC[C@@H](CO)[N+](=O)[O-] ZINC000017128667 182920193 /nfs/dbraw/zinc/92/01/93/182920193.db2.gz PNUSDWIBPOUKOB-KNVOCYPGSA-N 0 0 222.197 -0.568 40 5 BBBBRN O=[N+]([O-])[C@@H](CO)CC[C@@H](CO)[N+](=O)[O-] ZINC000018258264 342936281 /nfs/dbraw/zinc/93/62/81/342936281.db2.gz DTJWQPZKFAIYFF-OLQVQODUSA-N 0 0 208.170 -0.958 40 5 BBBBRN CC(CCS(C)(=O)=O)([N+](=O)[O-])[N+](=O)[O-] ZINC000019319621 167804454 /nfs/dbraw/zinc/80/44/54/167804454.db2.gz GSQPGCJEAKMRMD-UHFFFAOYSA-N 0 0 226.210 -0.309 40 5 BBBBRN Nc1nc(=O)n2c3ccccc3c(=O)[nH]c2n1 ZINC000019819812 342958640 /nfs/dbraw/zinc/95/86/40/342958640.db2.gz CRBARQJYAVZHKA-UHFFFAOYSA-N 0 0 229.199 -0.487 40 5 BBBBRN O=[N+]([O-])c1ncn(CN2CCOCC2)n1 ZINC000020507076 188282323 /nfs/dbraw/zinc/28/23/23/188282323.db2.gz AZXQIAHWRHPYGU-UHFFFAOYSA-N 0 0 213.197 -0.524 40 5 BBBBRN NC(=O)c1cccc(C(N)=O)c1[N+](=O)[O-] ZINC000032914681 181303184 /nfs/dbraw/zinc/30/31/84/181303184.db2.gz SGVRCXLEYPXYIS-UHFFFAOYSA-N 0 0 209.161 -0.207 40 5 BBBBRN Cc1nnc(-n2cc([N+](=O)[O-])cn2)n1N ZINC000040165569 180395829 /nfs/dbraw/zinc/39/58/29/180395829.db2.gz RWWATDGRPLIBNZ-UHFFFAOYSA-N 0 0 209.169 -0.606 40 5 BBBBRN CCC(=O)[C@H](C(=O)[O-])[C@H](O)C[N+](C)(C)C ZINC000044830367 168252145 /nfs/dbraw/zinc/25/21/45/168252145.db2.gz ZZFGSVPPOQQHEY-BDAKNGLRSA-O 0 0 218.273 -0.267 40 5 BBBBRN CCC(=O)[C@@H](C(=O)[O-])[C@H](O)C[N+](C)(C)C ZINC000044830370 168250661 /nfs/dbraw/zinc/25/06/61/168250661.db2.gz ZZFGSVPPOQQHEY-RKDXNWHRSA-O 0 0 218.273 -0.267 40 5 BBBBRN CCC(=O)[C@H](C(=O)[O-])[C@@H](O)C[N+](C)(C)C ZINC000044830373 168252072 /nfs/dbraw/zinc/25/20/72/168252072.db2.gz ZZFGSVPPOQQHEY-IUCAKERBSA-O 0 0 218.273 -0.267 40 5 BBBBRN CCC(=O)[C@@H](C(=O)[O-])[C@@H](O)C[N+](C)(C)C ZINC000044830376 168251223 /nfs/dbraw/zinc/25/12/23/168251223.db2.gz ZZFGSVPPOQQHEY-DTWKUNHWSA-O 0 0 218.273 -0.267 40 5 BBBBRN Nc1ccc([N+](=O)[O-])c(S(N)(=O)=O)c1 ZINC000050649770 385469182 /nfs/dbraw/zinc/46/91/82/385469182.db2.gz MLPYAHUTKYTLBU-UHFFFAOYSA-N 0 0 217.206 -0.176 40 5 BBBBRN NC(=O)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1 ZINC000062701408 259521816 /nfs/dbraw/zinc/52/18/16/259521816.db2.gz PMLBRQHGHCOKDA-UHFFFAOYSA-N 0 0 236.191 -0.408 40 5 BBBBRN O=C1NCCC2=c3cc([N+](=O)[O-])ccc3=N[C@H]21 ZINC000064137045 368335139 /nfs/dbraw/zinc/33/51/39/368335139.db2.gz YRNAABNCBJTRRH-SNVBAGLBSA-N 0 0 231.211 -0.733 40 5 BBBBRN O=C1NCCC2=c3cc([N+](=O)[O-])ccc3=N[C@@H]21 ZINC000064137046 368335127 /nfs/dbraw/zinc/33/51/27/368335127.db2.gz YRNAABNCBJTRRH-JTQLQIEISA-N 0 0 231.211 -0.733 40 5 BBBBRN CNS(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000095076001 388757747 /nfs/dbraw/zinc/75/77/47/388757747.db2.gz REHZIMFJQZJWIA-UHFFFAOYSA-N 0 0 217.206 -0.102 40 5 BBBBRN CCOC(=O)Cn1cc([N+](=O)[O-])nn1 ZINC000096029602 170237878 /nfs/dbraw/zinc/23/78/78/170237878.db2.gz UWAIRTFFSHEDPX-UHFFFAOYSA-N 0 0 200.154 -0.251 40 5 BBBBRN CCc1nn(CCO)c(N)c1[N+](=O)[O-] ZINC000096527771 172045582 /nfs/dbraw/zinc/04/55/82/172045582.db2.gz BDRLHDWZMRGGMV-UHFFFAOYSA-N 0 0 200.198 -0.072 40 5 BBBBRN Cn1ncc([N+](=O)[O-])c1CS(C)(=O)=O ZINC000096532749 385284253 /nfs/dbraw/zinc/28/42/53/385284253.db2.gz NWBXAXQHOMLOEC-UHFFFAOYSA-N 0 0 219.222 -0.127 40 5 BBBBRN Cn1c([N+](=O)[O-])cnc1CS(C)(=O)=O ZINC000096532810 385285806 /nfs/dbraw/zinc/28/58/06/385285806.db2.gz LSXYVXJOAIDWSO-UHFFFAOYSA-N 0 0 219.222 -0.127 40 5 BBBBRN C[C@H]([C@H](O)[C@H](O)[C@H](C)[N+](=O)[O-])[N+](=O)[O-] ZINC000142241803 191046759 /nfs/dbraw/zinc/04/67/59/191046759.db2.gz NIONZVYKRZVTQB-GUCUJZIJSA-N 0 0 208.170 -0.961 40 5 BBBBRN C[C@H]([C@@H](O)[C@@H](O)[C@@H](C)[N+](=O)[O-])[N+](=O)[O-] ZINC000142242021 191046262 /nfs/dbraw/zinc/04/62/62/191046262.db2.gz NIONZVYKRZVTQB-KAZBKCHUSA-N 0 0 208.170 -0.961 40 5 BBBBRN C[C@H]([C@H](O)[C@@H](O)[C@H](C)[N+](=O)[O-])[N+](=O)[O-] ZINC000142242222 191045835 /nfs/dbraw/zinc/04/58/35/191045835.db2.gz NIONZVYKRZVTQB-FSIIMWSLSA-N 0 0 208.170 -0.961 40 5 BBBBRN C[C@H]([C@H](O)[C@@H](O)[C@@H](C)[N+](=O)[O-])[N+](=O)[O-] ZINC000142242414 191045755 /nfs/dbraw/zinc/04/57/55/191045755.db2.gz NIONZVYKRZVTQB-ZXXMMSQZSA-N 0 0 208.170 -0.961 40 5 BBBBRN CC[C@H]([C@@H](O)[C@@H](O)[C@@H](CC)[N+](=O)[O-])[N+](=O)[O-] ZINC000164126078 372105975 /nfs/dbraw/zinc/10/59/75/372105975.db2.gz AMHWUFKKUISTDM-XUTVFYLZSA-N 0 0 236.224 -0.181 40 5 BBBBRN COC(=O)c1nnc2c([N+](=O)[O-])[nH][nH]c1-2 ZINC000197152998 397956476 /nfs/dbraw/zinc/95/64/76/397956476.db2.gz UCVJGULVAOCFTF-UHFFFAOYSA-N 0 0 211.137 -0.019 40 5 BBBBRN Cn1c(=O)c([N+](=O)[O-])c(C(F)F)n(C)c1=O ZINC000217644331 388378478 /nfs/dbraw/zinc/37/84/78/388378478.db2.gz GLEHROYCUVGDPD-UHFFFAOYSA-N 0 0 235.146 -0.070 40 5 BBBBRN C[C@H]([C@H](O)CC[C@H](O)[C@@H](C)[N+](=O)[O-])[N+](=O)[O-] ZINC000223067431 353130477 /nfs/dbraw/zinc/13/04/77/353130477.db2.gz USKKUOGYTDOYCE-XUTVFYLZSA-N 0 0 236.224 -0.181 40 5 BBBBRN COC(=O)Cn1cc(C(N)=O)c([N+](=O)[O-])n1 ZINC000238853014 523388764 /nfs/dbraw/zinc/38/87/64/523388764.db2.gz HWBNYOZCMPNHMQ-UHFFFAOYSA-N 0 0 228.164 -0.937 40 5 BBBBRN COC(=O)Cn1cc([N+](=O)[O-])c(C(N)=O)n1 ZINC000238856819 388259142 /nfs/dbraw/zinc/25/91/42/388259142.db2.gz XEIVHRYGLCLAKD-UHFFFAOYSA-N 0 0 228.164 -0.937 40 5 BBBBRN Nc1ncc([N+](=O)[O-])cc1S(N)(=O)=O ZINC000242390188 388580446 /nfs/dbraw/zinc/58/04/46/388580446.db2.gz ADNAEPBRSNGKCL-UHFFFAOYSA-N 0 0 218.194 -0.781 40 5 BBBBRN NC(=O)c1nn(CCF)cc1[N+](=O)[O-] ZINC000253400285 181314019 /nfs/dbraw/zinc/31/40/19/181314019.db2.gz LADSMFNMDPJKGE-UHFFFAOYSA-N 0 0 202.145 -0.140 40 5 BBBBRN CC[C@H]([C@H](O)[C@@H](O)[C@@H](CC)[N+](=O)[O-])[N+](=O)[O-] ZINC000309234519 529178416 /nfs/dbraw/zinc/17/84/16/529178416.db2.gz AMHWUFKKUISTDM-NGJRWZKOSA-N 0 0 236.224 -0.181 40 5 BBBBRN CC[C@H]([C@H](O)[C@H](O)[C@H](CC)[N+](=O)[O-])[N+](=O)[O-] ZINC000309234521 529178617 /nfs/dbraw/zinc/17/86/17/529178617.db2.gz AMHWUFKKUISTDM-SOSBWXJGSA-N 0 0 236.224 -0.181 40 5 BBBBRN CC[C@H]([C@H](O)[C@@H](O)[C@H](CC)[N+](=O)[O-])[N+](=O)[O-] ZINC000309234523 529178603 /nfs/dbraw/zinc/17/86/03/529178603.db2.gz AMHWUFKKUISTDM-YWIQKCBGSA-N 0 0 236.224 -0.181 40 5 BBBBRN COC1=N[N+](=O)C(C)=C([N+](=O)[O-])C1N ZINC000334139017 371506164 /nfs/dbraw/zinc/50/61/64/371506164.db2.gz YWFQGBRNIRYKHE-UHFFFAOYSA-N 0 0 201.162 -0.263 40 5 BBBBRN C[C@H]([C@H](O)CC[C@H](O)[C@H](C)[N+](=O)[O-])[N+](=O)[O-] ZINC000390152095 259370092 /nfs/dbraw/zinc/37/00/92/259370092.db2.gz USKKUOGYTDOYCE-KVFPUHGPSA-N 0 0 236.224 -0.181 40 5 BBBBRN C[C@H]([C@H](O)CC[C@@H](O)[C@H](C)[N+](=O)[O-])[N+](=O)[O-] ZINC000390152097 259370008 /nfs/dbraw/zinc/37/00/08/259370008.db2.gz USKKUOGYTDOYCE-ULAWRXDQSA-N 0 0 236.224 -0.181 40 5 BBBBRN C[C@H]([C@H](O)CC[C@@H](O)[C@@H](C)[N+](=O)[O-])[N+](=O)[O-] ZINC000390152099 259369879 /nfs/dbraw/zinc/36/98/79/259369879.db2.gz USKKUOGYTDOYCE-WCTZXXKLSA-N 0 0 236.224 -0.181 40 5 BBBBRN O=[N+]([O-])c1cc[n+]([O-])c2c1=C(C(F)(F)F)CN=2 ZINC000409418720 385954632 /nfs/dbraw/zinc/95/46/32/385954632.db2.gz BCHMROHIGYICFF-UHFFFAOYSA-N 0 0 247.132 -0.426 40 5 BBBBRN CCCCNC(=O)c1[nH]ncc1[N+](=O)[O-] ZINC000409418951 385955823 /nfs/dbraw/zinc/95/58/23/385955823.db2.gz ITVFBLPILGDHJA-LURJTMIESA-N 0 0 212.209 -0.012 40 5 BBBBRN CCCCNC(=O)c1[nH]ncc1[N+](=O)[O-] ZINC000409418953 384490819 /nfs/dbraw/zinc/49/08/19/384490819.db2.gz ITVFBLPILGDHJA-ZCFIWIBFSA-N 0 0 212.209 -0.012 40 5 BBBBRN