smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1Oc1ccccc1[N+](=O)[O-] ZINC000002545104 374313336 /nfs/dbraw/zinc/31/33/36/374313336.db2.gz PXMQUEGJJUADKD-PDWCTOEPSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1Oc1ccccc1[N+](=O)[O-] ZINC000002567893 375203548 /nfs/dbraw/zinc/20/35/48/375203548.db2.gz PXMQUEGJJUADKD-HTVCTNPSSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000005227774 374383664 /nfs/dbraw/zinc/38/36/64/374383664.db2.gz OMRLTNCLYHKQCK-ZUWCUPBKSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000005227777 374807376 /nfs/dbraw/zinc/80/73/76/374807376.db2.gz OMRLTNCLYHKQCK-MEBFFEOJSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000005227782 374383100 /nfs/dbraw/zinc/38/31/00/374383100.db2.gz OMRLTNCLYHKQCK-PEBLQZBPSA-N 0 0 342.304 -1.083 10 5 EABERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 ZINC000013544222 374284876 /nfs/dbraw/zinc/28/48/76/374284876.db2.gz XAJUPNGKLHFUED-RMPHRYRLSA-N 0 0 346.248 -1.318 10 5 EABERN CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000015205814 374609594 /nfs/dbraw/zinc/60/95/94/374609594.db2.gz OMRLTNCLYHKQCK-XGFWRYKXSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000015205816 374609004 /nfs/dbraw/zinc/60/90/04/374609004.db2.gz OMRLTNCLYHKQCK-MQLXINIDSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1[N+](=O)[O-] ZINC000015205840 201952848 /nfs/dbraw/zinc/95/28/48/201952848.db2.gz PXMQUEGJJUADKD-XGFWRYKXSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1Oc1ccccc1[N+](=O)[O-] ZINC000015205843 374609448 /nfs/dbraw/zinc/60/94/48/374609448.db2.gz PXMQUEGJJUADKD-MQLXINIDSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@H]1[C@@H](Oc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@H]1O ZINC000015205946 275789150 /nfs/dbraw/zinc/78/91/50/275789150.db2.gz PXMQUEGJJUADKD-POQQGIQPSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000015205949 374609769 /nfs/dbraw/zinc/60/97/69/374609769.db2.gz OMRLTNCLYHKQCK-POQQGIQPSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@H]1[C@@H](Oc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@H](O)[C@H]1O ZINC000015206470 211808194 /nfs/dbraw/zinc/80/81/94/211808194.db2.gz PXMQUEGJJUADKD-DGTMBMJNSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@H]1[C@@H](Oc2ccccc2[N+](=O)[O-])O[C@@H](CO)[C@H](O)[C@H]1O ZINC000015206473 374610132 /nfs/dbraw/zinc/61/01/32/374610132.db2.gz PXMQUEGJJUADKD-NDKCEZKHSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@@H](Oc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@H](O)[C@H]1O ZINC000016321091 277050008 /nfs/dbraw/zinc/05/00/08/277050008.db2.gz PXMQUEGJJUADKD-QMVSFRDZSA-N 0 0 342.304 -1.083 10 5 EABERN O=[N+]([O-])c1ccc(N[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000017324574 685121172 /nfs/dbraw/zinc/12/11/72/685121172.db2.gz YMQMVONSQIWFNM-IYKVGLELSA-N 0 0 345.264 -1.285 10 5 EABERN O=[N+]([O-])c1ccc(NC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c([N+](=O)[O-])c1 ZINC000017376005 685121179 /nfs/dbraw/zinc/12/11/79/685121179.db2.gz JVAYTUVJUSMWTJ-FIQHERPVSA-N 0 0 347.280 -1.649 10 5 EABERN O=[N+]([O-])c1ccc(NC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c([N+](=O)[O-])c1 ZINC000017376007 685148569 /nfs/dbraw/zinc/14/85/69/685148569.db2.gz JVAYTUVJUSMWTJ-USZNOCQGSA-N 0 0 347.280 -1.649 10 5 EABERN O=[N+]([O-])c1ccc(NC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c([N+](=O)[O-])c1 ZINC000017376009 685148574 /nfs/dbraw/zinc/14/85/74/685148574.db2.gz JVAYTUVJUSMWTJ-BJDJZHNGSA-N 0 0 347.280 -1.649 10 5 EABERN O=[N+]([O-])c1ccc(N[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)CO)c([N+](=O)[O-])c1 ZINC000017422188 685148385 /nfs/dbraw/zinc/14/83/85/685148385.db2.gz IJVCOKWTDOFVPO-NUGNTBJXSA-N 0 0 347.280 -1.649 10 5 EABERN O=[N+]([O-])c1ccc(N[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)CO)c([N+](=O)[O-])c1 ZINC000017422191 685148499 /nfs/dbraw/zinc/14/84/99/685148499.db2.gz IJVCOKWTDOFVPO-YJQGPUDQSA-N 0 0 347.280 -1.649 10 5 EABERN O=[N+]([O-])c1ccc(N[C@H](CO)[C@H](O)[C@@H](O)[C@@H](O)CO)c([N+](=O)[O-])c1 ZINC000017422195 685148466 /nfs/dbraw/zinc/14/84/66/685148466.db2.gz IJVCOKWTDOFVPO-QTKMDUPCSA-N 0 0 347.280 -1.649 10 5 EABERN Nc1nc2c(nc([N+](=O)[O-])n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000038581012 213216293 /nfs/dbraw/zinc/21/62/93/213216293.db2.gz KGUOMRFOXYDMAH-UMMCILCDSA-N 0 0 328.241 -2.779 10 5 in-vitro EABERN Nc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)NCCS(N)(=O)=O ZINC000050657277 685076117 /nfs/dbraw/zinc/07/61/17/685076117.db2.gz NTQFYQHXBLKQTC-UHFFFAOYSA-N 0 0 342.330 -1.117 10 5 EABERN NC(=O)C1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000058950383 685775285 /nfs/dbraw/zinc/77/52/85/685775285.db2.gz GCXQSGMCBGENIF-YFKPBYRVSA-N 0 0 335.232 -1.256 10 5 EABERN NC(=O)C1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000058950385 685775321 /nfs/dbraw/zinc/77/53/21/685775321.db2.gz GCXQSGMCBGENIF-RXMQYKEDSA-N 0 0 335.232 -1.256 10 5 EABERN O=[N+]([O-])C(CO)(COCOCC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000059302398 685461154 /nfs/dbraw/zinc/46/11/54/685461154.db2.gz BBFSNKVOKLXPJB-UHFFFAOYSA-N 0 0 344.189 -2.539 10 5 EABERN O=[N+]([O-])C(CO)(CO)[N+](=O)[N-]CCNS(=O)(=O)c1ccccc1 ZINC000059738112 685046937 /nfs/dbraw/zinc/04/69/37/685046937.db2.gz XVJWBHNYULKIGF-OWBHPGMISA-N 0 0 348.337 -1.115 10 5 EABERN O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000064252057 374821715 /nfs/dbraw/zinc/82/17/15/374821715.db2.gz XAJUPNGKLHFUED-GCHJQGSQSA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1 ZINC000065740578 374951887 /nfs/dbraw/zinc/95/18/87/374951887.db2.gz XAJUPNGKLHFUED-VSSNEEPJSA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000065740584 374951930 /nfs/dbraw/zinc/95/19/30/374951930.db2.gz XAJUPNGKLHFUED-MTVMDMGHSA-N 0 0 346.248 -1.318 10 5 EABERN NC(=O)c1ccc(S(=O)(=O)CCS(N)(=O)=O)c([N+](=O)[O-])c1 ZINC000070214177 685762728 /nfs/dbraw/zinc/76/27/28/685762728.db2.gz OKDSVALZVCKLGE-UHFFFAOYSA-N 0 0 337.335 -1.244 10 5 EABERN CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000071788497 375252150 /nfs/dbraw/zinc/25/21/50/375252150.db2.gz OMRLTNCLYHKQCK-ODXJTPSBSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000071788498 375252280 /nfs/dbraw/zinc/25/22/80/375252280.db2.gz OMRLTNCLYHKQCK-RYMFRWLXSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000086860958 374667053 /nfs/dbraw/zinc/66/70/53/374667053.db2.gz OMRLTNCLYHKQCK-QSLWVIQJSA-N 0 0 342.304 -1.083 10 5 EABERN Nc1nc2c(nc([N+](=O)[O-])n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000090697720 686424842 /nfs/dbraw/zinc/42/48/42/686424842.db2.gz KGUOMRFOXYDMAH-SAFLGMAISA-N 0 0 328.241 -2.779 10 5 EABERN CCc1nn(C)c(S(=O)(=O)CCS(N)(=O)=O)c1[N+](=O)[O-] ZINC000091561153 685671261 /nfs/dbraw/zinc/67/12/61/685671261.db2.gz OOSPNBUSOZDOFS-UHFFFAOYSA-N 0 0 326.356 -1.047 10 5 EABERN COc1ncnc(S(=O)(=O)CCS(N)(=O)=O)c1[N+](=O)[O-] ZINC000094740256 686424870 /nfs/dbraw/zinc/42/48/70/686424870.db2.gz BURFPIBIHKRGIV-UHFFFAOYSA-N 0 0 326.312 -1.544 10 5 EABERN NC(=O)Cn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1CC(N)=O ZINC000095116229 218281747 /nfs/dbraw/zinc/28/17/47/218281747.db2.gz DPXIZOILRAMTFX-UHFFFAOYSA-N 0 0 340.216 -2.676 10 5 EABERN CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1[N+](=O)[O-] ZINC000096029142 685768195 /nfs/dbraw/zinc/76/81/95/685768195.db2.gz PXMQUEGJJUADKD-VJTDZRGJSA-N 0 0 342.304 -1.083 10 5 EABERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000096031519 686425199 /nfs/dbraw/zinc/42/51/99/686425199.db2.gz XAJUPNGKLHFUED-HHHUOAJASA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])c1cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])c1 ZINC000096031523 686425184 /nfs/dbraw/zinc/42/51/84/686425184.db2.gz VNPOTVPDCPRUPK-HHHUOAJASA-N 0 0 346.248 -1.318 10 5 EABERN Nc1nc2c(nc([N+](=O)[O-])n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000096035943 375200511 /nfs/dbraw/zinc/20/05/11/375200511.db2.gz KGUOMRFOXYDMAH-VCAJRUBLSA-N 0 0 328.241 -2.779 10 5 EABERN Nc1nc2c(nc([N+](=O)[O-])n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000096035944 374252539 /nfs/dbraw/zinc/25/25/39/374252539.db2.gz KGUOMRFOXYDMAH-AJFJRRQVSA-N 0 0 328.241 -2.779 10 5 EABERN CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000096077824 686425535 /nfs/dbraw/zinc/42/55/35/686425535.db2.gz OMRLTNCLYHKQCK-VJTDZRGJSA-N 0 0 342.304 -1.083 10 5 EABERN Cn1c(=O)c2c(=O)c([N+](=O)[O-])c(N3CCCC3=O)[nH]c2n(C)c1=O ZINC000101118872 685181090 /nfs/dbraw/zinc/18/10/90/685181090.db2.gz WJHCGNQDQVPEKA-UHFFFAOYSA-N 0 0 335.276 -1.040 10 5 EABERN CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000101178959 685190274 /nfs/dbraw/zinc/19/02/74/685190274.db2.gz OMRLTNCLYHKQCK-NDKCEZKHSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@@H](Oc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@H]1O ZINC000102201882 685076055 /nfs/dbraw/zinc/07/60/55/685076055.db2.gz PXMQUEGJJUADKD-BJJPWKGXSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000102201887 685076043 /nfs/dbraw/zinc/07/60/43/685076043.db2.gz OMRLTNCLYHKQCK-BJJPWKGXSA-N 0 0 342.304 -1.083 10 5 EABERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1 ZINC000102212928 685077204 /nfs/dbraw/zinc/07/72/04/685077204.db2.gz XAJUPNGKLHFUED-IYKVGLELSA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000102212933 685077007 /nfs/dbraw/zinc/07/70/07/685077007.db2.gz XAJUPNGKLHFUED-CSYMLDBXSA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])c1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc([N+](=O)[O-])c1 ZINC000102212937 685077151 /nfs/dbraw/zinc/07/71/51/685077151.db2.gz VNPOTVPDCPRUPK-IYKVGLELSA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])c1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])c1 ZINC000102212942 685077120 /nfs/dbraw/zinc/07/71/20/685077120.db2.gz VNPOTVPDCPRUPK-CSYMLDBXSA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])C(CNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] ZINC000104839889 375157848 /nfs/dbraw/zinc/15/78/48/375157848.db2.gz HCQOJHQSPRZMIO-UHFFFAOYSA-N 0 0 343.121 -2.456 10 5 EABERN CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1Oc1ccccc1[N+](=O)[O-] ZINC000105806183 685108045 /nfs/dbraw/zinc/10/80/45/685108045.db2.gz PXMQUEGJJUADKD-ZUWCUPBKSA-N 0 0 342.304 -1.083 10 5 EABERN CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1[N+](=O)[O-] ZINC000105806188 685107912 /nfs/dbraw/zinc/10/79/12/685107912.db2.gz PXMQUEGJJUADKD-PEBLQZBPSA-N 0 0 342.304 -1.083 10 5 EABERN NNc1cccc(S(=O)(=O)NCCS(N)(=O)=O)c1[N+](=O)[O-] ZINC000126689170 685065165 /nfs/dbraw/zinc/06/51/65/685065165.db2.gz JFCBBHOTPDPBOO-UHFFFAOYSA-N 0 0 339.355 -1.553 10 5 EABERN NNc1cc(S(=O)(=O)NCCS(N)(=O)=O)ccc1[N+](=O)[O-] ZINC000131300565 685772604 /nfs/dbraw/zinc/77/26/04/685772604.db2.gz KUPRQENNSRHHAS-UHFFFAOYSA-N 0 0 339.355 -1.553 10 5 EABERN NS(=O)(=O)CCN1CCN(CCn2cc([N+](=O)[O-])cn2)CC1 ZINC000132087002 685758341 /nfs/dbraw/zinc/75/83/41/685758341.db2.gz BRJGXOVTUZKOII-UHFFFAOYSA-N 0 0 332.386 -1.303 10 5 EABERN O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]2O)c2nonc21 ZINC000143466947 375253222 /nfs/dbraw/zinc/25/32/22/375253222.db2.gz GVEBOQDOPLERMC-MWAPLWLCSA-N 0 0 342.264 -1.657 10 5 EABERN O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)c2nonc21 ZINC000143467106 375252726 /nfs/dbraw/zinc/25/27/26/375252726.db2.gz GVEBOQDOPLERMC-UJDFUTJXSA-N 0 0 342.264 -1.657 10 5 EABERN NNc1sc(S(=O)(=O)NCCS(N)(=O)=O)cc1[N+](=O)[O-] ZINC000157466828 685062198 /nfs/dbraw/zinc/06/21/98/685062198.db2.gz YQHAAFLROJJWRT-UHFFFAOYSA-N 0 0 345.384 -1.491 10 5 EABERN NNc1sc(S(=O)(=O)N(CCO)CCO)cc1[N+](=O)[O-] ZINC000157474766 685062511 /nfs/dbraw/zinc/06/25/11/685062511.db2.gz JIORRPRTWPWVNZ-UHFFFAOYSA-N 0 0 326.356 -1.083 10 5 EABERN NNc1sc(S(=O)(=O)N2CC(=O)NC(=O)C2)cc1[N+](=O)[O-] ZINC000157517816 685045668 /nfs/dbraw/zinc/04/56/68/685045668.db2.gz KOLXXAMLPCQCNE-UHFFFAOYSA-N 0 0 335.323 -1.411 10 5 EABERN Nc1sc(S(=O)(=O)NCCS(N)(=O)=O)cc1[N+](=O)[O-] ZINC000157566073 685046043 /nfs/dbraw/zinc/04/60/43/685046043.db2.gz KKPGHBBNMKQLCN-UHFFFAOYSA-N 0 0 330.369 -1.195 10 5 EABERN Cc1c(C(=O)N[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)cccc1[N+](=O)[O-] ZINC000170555487 685431897 /nfs/dbraw/zinc/43/18/97/685431897.db2.gz MSUVXXGCWRJXFN-OJROKELRSA-N 0 0 342.304 -1.567 10 5 EABERN Cc1c(C(=O)N[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cccc1[N+](=O)[O-] ZINC000170555489 685432282 /nfs/dbraw/zinc/43/22/82/685432282.db2.gz MSUVXXGCWRJXFN-CYRBOEJBSA-N 0 0 342.304 -1.567 10 5 EABERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000200131313 685089931 /nfs/dbraw/zinc/08/99/31/685089931.db2.gz XAJUPNGKLHFUED-WTPMCQDGSA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])c1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1 ZINC000205483151 375159041 /nfs/dbraw/zinc/15/90/41/375159041.db2.gz VNPOTVPDCPRUPK-YBXAARCKSA-N 0 0 346.248 -1.318 10 5 EABERN NC(=O)c1ccc([N+](=O)[O-])c(S(=O)(=O)CCS(N)(=O)=O)c1 ZINC000212585112 685177262 /nfs/dbraw/zinc/17/72/62/685177262.db2.gz MHGXZAQNPQQMKU-UHFFFAOYSA-N 0 0 337.335 -1.244 10 5 EABERN COc1nc(NC[C@H](O)[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c(OC)n1 ZINC000215955253 685773040 /nfs/dbraw/zinc/77/30/40/685773040.db2.gz NZDWTHYMTWORIC-BBVRLYRLSA-N 0 0 334.285 -2.111 10 5 EABERN COc1nc(NC[C@H](O)[C@@H](O)[C@H](O)CO)c([N+](=O)[O-])c(OC)n1 ZINC000215955336 686422037 /nfs/dbraw/zinc/42/20/37/686422037.db2.gz NZDWTHYMTWORIC-SHYZEUOFSA-N 0 0 334.285 -2.111 10 5 EABERN Cc1c(C(=O)N[C@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O)cccc1[N+](=O)[O-] ZINC000243419520 685776251 /nfs/dbraw/zinc/77/62/51/685776251.db2.gz MSUVXXGCWRJXFN-LARJDALCSA-N 0 0 342.304 -1.567 10 5 EABERN Cc1c(C(=O)N[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)cccc1[N+](=O)[O-] ZINC000243419521 685776987 /nfs/dbraw/zinc/77/69/87/685776987.db2.gz MSUVXXGCWRJXFN-OIRVYTLQSA-N 0 0 342.304 -1.567 10 5 EABERN O=[N+]([O-])c1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc([N+](=O)[O-])c1 ZINC000247349194 685120725 /nfs/dbraw/zinc/12/07/25/685120725.db2.gz VNPOTVPDCPRUPK-WTPMCQDGSA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])c1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])c1 ZINC000253616808 685666633 /nfs/dbraw/zinc/66/66/33/685666633.db2.gz VNPOTVPDCPRUPK-SVNGYHJRSA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000253616809 257657091 /nfs/dbraw/zinc/65/70/91/257657091.db2.gz XAJUPNGKLHFUED-SVNGYHJRSA-N 0 0 346.248 -1.318 10 5 EABERN CN(C(CO)CO)S(=O)(=O)c1cc([N+](=O)[O-])c(NN)s1 ZINC000313285888 685576516 /nfs/dbraw/zinc/57/65/16/685576516.db2.gz DVZMVIRCWDWIDW-UHFFFAOYSA-N 0 0 326.356 -1.084 10 5 EABERN COc1nc(NC[C@H](O)[C@H](O)[C@@H](O)CO)c([N+](=O)[O-])c(OC)n1 ZINC000504040727 685781974 /nfs/dbraw/zinc/78/19/74/685781974.db2.gz NZDWTHYMTWORIC-HAFWLYHUSA-N 0 0 334.285 -2.111 10 5 EABERN COc1nc(NC[C@H](O)[C@@H](O)[C@@H](O)CO)c([N+](=O)[O-])c(OC)n1 ZINC000504040732 685782071 /nfs/dbraw/zinc/78/20/71/685782071.db2.gz NZDWTHYMTWORIC-VMHSAVOQSA-N 0 0 334.285 -2.111 10 5 EABERN CCOC(=O)CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000584604534 374826427 /nfs/dbraw/zinc/82/64/27/374826427.db2.gz PICUBMQHDILJDE-UHFFFAOYSA-N 0 0 325.190 -1.083 10 5 EABERN O=[N+]([O-])C(F)([C@@H](O)CC[C@H](O)C(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000584656907 374828146 /nfs/dbraw/zinc/82/81/46/374828146.db2.gz RISIIIVOFJGROH-IMJSIDKUSA-N 0 0 334.144 -1.158 10 5 EABERN O=[N+]([O-])C(F)(c1no[n+]([O-])c1C(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000584657227 374827516 /nfs/dbraw/zinc/82/75/16/374827516.db2.gz DJCGUUWBDWBVOL-UHFFFAOYSA-N 0 0 330.072 -1.426 10 5 EABERN O=[N+]([O-])OCCCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000584657298 374828091 /nfs/dbraw/zinc/82/80/91/374828091.db2.gz SCMXDBOWWGHORP-UHFFFAOYSA-N 0 0 328.150 -1.438 10 5 EABERN O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)O[C@@H](CO)[C@H](O)[C@H]2O)c2nonc21 ZINC000616588355 374531203 /nfs/dbraw/zinc/53/12/03/374531203.db2.gz GVEBOQDOPLERMC-KHIDNNIESA-N 0 0 342.264 -1.657 10 5 EABERN O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@H]2O)c2nonc21 ZINC000616588373 374531996 /nfs/dbraw/zinc/53/19/96/374531996.db2.gz GVEBOQDOPLERMC-OVBJLEGISA-N 0 0 342.264 -1.657 10 5 EABERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1 ZINC000616589304 374534701 /nfs/dbraw/zinc/53/47/01/374534701.db2.gz XAJUPNGKLHFUED-LZQZFOIKSA-N 0 0 346.248 -1.318 10 5 EABERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000616589308 374534425 /nfs/dbraw/zinc/53/44/25/374534425.db2.gz XAJUPNGKLHFUED-PZWNZHSQSA-N 0 0 346.248 -1.318 10 5 EABERN CN(CCn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1)S(C)(=O)=O ZINC000689751872 685187345 /nfs/dbraw/zinc/18/73/45/685187345.db2.gz JOHNHRHDRKEZOP-UHFFFAOYSA-N 0 0 327.344 -1.670 10 5 EABERN NC(=O)C(NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1)C(N)=O ZINC000695318802 685783942 /nfs/dbraw/zinc/78/39/42/685783942.db2.gz DQKRFAQCFFRRDR-UHFFFAOYSA-N 0 0 342.742 -1.073 10 5 EABERN NC(=O)C(NC(=O)c1cc([N+](=O)[O-])ncc1Br)C(N)=O ZINC000710081664 686435724 /nfs/dbraw/zinc/43/57/24/686435724.db2.gz YLCWULPBVDARRQ-UHFFFAOYSA-N 0 0 346.097 -1.179 10 5 EABERN O=[N+]([O-])c1ccc(NC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c2nonc21 ZINC000888088202 583182232 /nfs/dbraw/zinc/18/22/32/583182232.db2.gz UJAABKCROLDHKO-JPXBYFMYSA-N 0 0 342.264 -1.657 10 5 EABERN Cn1c(=O)c([N+](=O)[O-])c2n(c1=O)[C@H](O)[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)N2 ZINC001084434803 686347936 /nfs/dbraw/zinc/34/79/36/686347936.db2.gz XOZVEDRQVNIBQJ-MLRZXJLCSA-N 0 0 348.268 -4.185 10 5 EABERN Cn1c(=O)c([N+](=O)[O-])c2n(c1=O)[C@H](O)[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N2 ZINC001084434804 686347970 /nfs/dbraw/zinc/34/79/70/686347970.db2.gz XOZVEDRQVNIBQJ-WPRYDZHGSA-N 0 0 348.268 -4.185 10 5 EABERN