smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](CN=[N+]=[N-])O[C@H]12 169708249 SCHUDNUFKXZTFR-JAGXHNFQSA-N 265.229 -0.119 10 1 CBCF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C(=O)[C@H]1O 587403538 IIERPUFMHHQVLF-YPMHNXCESA-N 261.233 -0.206 10 1 CBCF Cc1cn([C@@H]2C[C@H](NN=N)[C@@H](CO)O2)c(=O)nc1O 2356857607 SKTNPLZNJYLKAP-RNJXMRFFSA-N 269.261 -0.559 10 1 CBCF [N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O 3914938 LFYJIPVHOHZXNZ-BAJZRUMYSA-N 292.259 -0.313 10 1 CBCF Cc1c(O)nc(=O)n2c1O[C@@H]1[C@H](N=[N+]=[N-])[C@@H]2O[C@@H]1CO 377841271 RMQQJDKJQOKTQA-OLHMAJIHSA-N 281.228 -0.413 10 1 CBCF Oc1ccccc1CN[C@@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O 28468804 IXUCFEUMPUFAGK-OJAKKHQRSA-N 251.282 -0.497 10 1 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@@H]1O[C@@H](CO)[C@H](N=[N+]=[N-])[C@H]1O2 32068018 YJPCPIDLXRUUCM-OLNRIVSGSA-N 281.228 -0.825 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(C)c1=O 38155783 JGCREOPXXXOGBE-CIUDSAMLSA-N 281.272 -0.186 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@H](O)CO)O2)c(=O)[nH]c1=O 26828467 JXDNQHJWBNFXQG-KZVJFYERSA-N 297.271 -0.835 10 1 CBCF Oc1cc2c(cc1O)[C@@]13C=C[C@@H](O)C[C@@H]1N(C[C@H]3O)[C@@H]2O 84690562 YNSJGISLSSWVLS-CUTMOEPISA-N 291.303 -0.294 10 1 CBCF C=C(N=[N+]=[N-])c1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 5841001 JJENJWOMXGJIOD-CIUDSAMLSA-N 295.255 -0.542 10 1 CBCF Cc1cn(N2C[C@@H](N=[N+]=[N-])[C@H](CO)C2)c(=O)[nH]c1=O 40461574 RYKPHFSKLDRIEF-JGVFFNPUSA-N 266.261 -0.916 10 1 CBCF O=[N+]([O-])C1=NN=C2N=CNN2[C@@H]1c1ccc(O)c(O)c1O 1911579009 DMQRIGNDKOOCRF-ZCFIWIBFSA-N 292.211 -0.347 10 1 CBCF Cc1cn([C@H]2C[C@H](N=[N+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O 4245659 GRNUVTSRBRIYIO-XLPZGREQSA-O 268.253 -0.956 10 1 CBCF COC(=O)[C@H](COC=O)NC(=O)c1cccc(O)c1O 263621039 SHACLOMOOCNGDP-QMMMGPOBSA-N 283.236 -0.458 10 1 CBCF in-vitro Oc1ccccc1CN[C@@H]1C=C[C@H](O)[C@@H](O)[C@H]1O 299805961 IXUCFEUMPUFAGK-LPTSXCQYSA-N 251.282 -0.497 10 1 CBCF [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 29056068 UPIWCZFYODCBAS-APOSLCTFSA-N 276.260 -0.246 10 1 CBCF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C(=O)[C@H](O)C1=O 587403873 MEQBLUPCGBIQCG-LKFCYVNXSA-N 289.243 -0.637 10 1 CBCF NC[C@@H](O)c1cc(O)c(O)c(SC[C@@H](N)C(=O)O)c1 26173716 ZELSWMBFRRNKHX-HTRCEHHLSA-N 288.325 -0.406 10 1 CBCF [N-]=[N+]=N[C@@H]1C[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O 13142547 KLUJHYLVSBGISP-BBVRLYRLSA-N 253.218 -0.505 10 3 CBCF Oc1ccccc1CN[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1O 35924078 IXUCFEUMPUFAGK-XEZLXBQYSA-N 251.282 -0.497 10 1 CBCF in-vitro [N-]=[N+]=NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1O 27708748 VAGBIQTXMSHWJX-ATRFCDNQSA-N 253.218 -0.505 10 1 CBCF NC[C@H](O)c1cc(O)c(O)c(SC[C@@H](N)C(=O)O)c1 26173720 ZELSWMBFRRNKHX-SVRRBLITSA-N 288.325 -0.406 10 1 CBCF [N-]=[N+]=N[C@@H]1[C@H](F)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O 253696988 DTNIQCFKGUWYII-XVFCMESISA-N 270.224 -0.268 10 1 CBCF COc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 27090379 FAAWHRBQBGUHAV-LPBLVHEISA-N 283.244 -0.496 10 1 CBCF Oc1ccccc1CN[C@@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O 28468808 IXUCFEUMPUFAGK-GWNIPJSYSA-N 251.282 -0.497 10 1 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@@H]1O[C@H](CO)[C@H](N=[N+]=[N-])[C@H]1O2 5847898 YJPCPIDLXRUUCM-FMDIHHLLSA-N 281.228 -0.825 10 1 CBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(C)c1=O 38155785 JGCREOPXXXOGBE-VGMNWLOBSA-N 281.272 -0.186 10 1 CBCF Cc1[nH]cnc1CSCCNC1=N[S@](=O)N=C1N 253665408 NTTWGIDODUIGSH-GOSISDBHSA-N 286.386 -0.111 10 1 CBCF [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)[nH]c(=O)c32)O[C@@H]1CO 96933048 DVZFIKUEFHRAPY-KVQBGUIXSA-N 292.259 -0.340 10 1 CBCF [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1nc(C(N)=O)cs1 38527500 RJOYJYVJHHDUKE-DBRKOABJSA-N 285.285 -0.286 10 1 CBCF O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](O)CO 238732986 IZURIOLASMVTLV-WKLDVVIOSA-N 298.247 -0.539 10 1 CBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C(=O)O)O2)c(=O)[nH]c1=O 17222618 YPULTFJGCRVCPG-XVMARJQXSA-N 281.228 -0.104 10 1 CBCF CSc1ncnc2c1ncn2[C@H]1O[C@H](CO)C(=O)C1=O 101292598 RJYQZHBODQJHIY-GCXOYZPQSA-N 294.292 -0.424 10 1 CBCF [N-]=[N+]=NC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 28771920 OFNCEPWHGGSDCS-YFKPBYRVSA-N 280.248 -0.653 10 1 CBCF O=C(C=Cc1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](O)CO 2356455158 IZURIOLASMVTLV-JQWIXIFHSA-N 298.247 -0.539 10 1 CBCF Cc1c(O)nc(=O)n2c1O[C@H]1[C@H](CO)O[C@H]2[C@H]1N=[N+]=[N-] 377841270 RMQQJDKJQOKTQA-JXBXBTJBSA-N 281.228 -0.413 10 1 CBCF CO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@]1(CO)N=[N+]=[N-] 6521147 JJFPSTKXVFBFOY-VAOFZXAKSA-N 297.271 -0.222 10 1 CBCF [N-]=[N+]=N[C@@H]1[C@H](F)[C@H](CO)O[C@@H]1n1ccc(N)nc1=O 40684733 DTNIQCFKGUWYII-IHBLQFBFSA-N 270.224 -0.268 10 1 CBCF CCOc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 27078318 JPWIAAWDUJPWOG-FTLITQJKSA-N 297.271 -0.106 10 1 CBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@@H](O)CO)O2)c(=O)[nH]c1=O 6521381 JXDNQHJWBNFXQG-MAUMQABQSA-N 297.271 -0.835 10 1 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@H]1O[C@@H](CO)[C@@H](O2)[C@H]1N=[N+]=[N-] 32068014 RMQQJDKJQOKTQA-VODXULPGSA-N 281.228 -0.825 10 1 CBCF Cc1nn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 5890908 MACMXKSWRALLJO-RRKCRQDMSA-N 268.233 -0.801 10 1 CBCF Cn1ccnc1-c1o[nH]c(=O)c1C[C@H](N)C(=O)O 13764875 BCLMRTYDVWUZQC-LURJTMIESA-N 252.230 -0.677 10 1 CBCF [N-]=[N+]=Cc1nc2nc(O)nc(O)c2cc1C[C@H](N)C(=O)O 587552668 CASAZPKAEAGRDA-LURJTMIESA-N 290.239 -0.961 10 1 CBCF C[C@@H](N=[N+]=[N-])c1cn(CCC(CO)CO)c(=O)[nH]c1=O 26148608 AADROSLPZWIFDY-SSDOTTSWSA-N 283.288 -0.101 10 1 CBCF O=C(C=Cc1ccc(O)c(O)c1)OC[C@H](O)[C@@H](O)C(=O)O 2356392211 UBEKSSIWKHCGBJ-CMPLNLGQSA-N 298.247 -0.539 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](O)O2)c(=O)[nH]c1=O 29403927 YBBAKBLGEROCQK-HAFWLYHUSA-N 253.218 -0.239 10 1 CBCF Oc1ccccc1CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O 299805960 IXUCFEUMPUFAGK-IXOXFDKPSA-N 251.282 -0.497 10 1 CBCF O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)[C@H](O)C(=O)O 14776984 UBEKSSIWKHCGBJ-WKLDVVIOSA-N 298.247 -0.539 10 1 CBCF Cc1nn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 27076412 MACMXKSWRALLJO-QYNIQEEDSA-N 268.233 -0.801 10 1 CBCF [N-]=[N+]=NC[C@H](O)Cn1cnc2nc(N)[nH]c(=O)c21 27190860 NKXBACWOPUHXHL-BYPYZUCNSA-N 250.222 -0.627 10 1 CBCF CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCN=[N+]=[N-] 40380737 PQRNDCLOGHHYLO-VIFPVBQESA-N 287.320 -0.701 10 1 CBCF [N-]=[N+]=N[C@@H]1C[C@@H](n2cc(N)c(=O)[nH]c2=O)O[C@@H]1CO 27077241 GBKMCUTZIIKOCB-QYNIQEEDSA-N 268.233 -0.923 10 1 CBCF [N-]=[N+]=N[C@@H]1[C@H](F)[C@@H](CO)O[C@@H]1n1ccc(N)nc1=O 169369758 DTNIQCFKGUWYII-JBBNEOJLSA-N 270.224 -0.268 10 1 CBCF CCOc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 27078312 JPWIAAWDUJPWOG-VDAHYXPESA-N 297.271 -0.106 10 1 CBCF O=C(O)C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C(=O)O 14585734 NSOJLVUORKKGRI-SSDOTTSWSA-N 286.192 -0.112 10 1 CBCF biogenic,in-vitro Nc1ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc1 5933246 BRTBLZVYDKNGQX-UHFFFAOYSA-N 297.140 -0.187 10 1 CBCF Oc1cc2c(cc1O)[C@@]13C=C[C@@H](O)C[C@@H]1N(C[C@H]3O)[C@H]2O 84690563 YNSJGISLSSWVLS-JRBZOGMQSA-N 291.303 -0.294 10 1 CBCF O=C(C=Cc1ccc(O)c(O)c1)OC[C@@H](O)[C@@H](O)C(=O)O 2356392214 UBEKSSIWKHCGBJ-ZYHUDNBSSA-N 298.247 -0.539 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](O)O2)c(=O)[nH]c1=O 38154066 YBBAKBLGEROCQK-VMHSAVOQSA-N 253.218 -0.239 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@@H](O)CO)O2)c(=O)[nH]c1=O 26821949 JXDNQHJWBNFXQG-JBDRJPRFSA-N 297.271 -0.835 10 1 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@H]1O[C@@H](CO)[C@@H](N=[N+]=[N-])[C@H]1O2 140357289 YJPCPIDLXRUUCM-VODXULPGSA-N 281.228 -0.825 10 1 CBCF [N-]=[N+]=N[C@H]1C[C@@H](n2cnc3c(N)nc(N)nc32)O[C@@H]1CO 31997078 BFTAFRDMRHNFKO-JKUQZMGJSA-N 291.275 -0.051 10 1 CBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H]([C@@H](O)CO)O2)c(=O)[nH]c1=O 26821945 JXDNQHJWBNFXQG-XAVMHZPKSA-N 297.271 -0.835 10 1 CBCF CC(=O)[C@H](O)[C@H](O)COC(=O)/C=C/c1ccc(O)c(O)c1 238754220 FBZINUNEDSUCTN-ZPSXMKBBSA-N 296.275 -0.035 10 1 CBCF O=[N+]([O-])C1=NN=C2N=CNN2[C@@H]1c1c(O)cc(O)cc1O 1911584118 KRBSCRDPEOALNQ-MRVPVSSYSA-N 292.211 -0.347 10 1 CBCF [N-]=[N+]=N[C@H]1[C@@H](O)[C@H](CO)C[C@@H]1n1ccc(N)nc1=O 27549893 XSOIFZFGJWIAOQ-ITFKJWCVSA-N 266.261 -0.581 10 1 CBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H]([C@@H](O)CO)O2)c(=O)[nH]c1=O 26821940 JXDNQHJWBNFXQG-XGEHTFHBSA-N 297.271 -0.835 10 1 CBCF [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 13542741 SKWSYTVBPHWKHX-KQYNXXCUSA-N 292.259 -0.662 10 1 CBCF NC[C@@H](O)c1cc(O)c(O)c(SC[C@H](N)C(=O)O)c1 26173723 ZELSWMBFRRNKHX-POYBYMJQSA-N 288.325 -0.406 10 1 CBCF O=C1CC[C@H](N2C(=O)c3cc(O)c(O)cc3C2=O)C(=O)N1 26375976 JBCNYDFXFUMCRO-ZETCQYMHSA-N 290.231 -0.501 10 1 CBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H]([C@H](O)CO)O2)c(=O)[nH]c1=O 6521285 JXDNQHJWBNFXQG-JQCXWYLXSA-N 297.271 -0.835 10 1 CBCF [N-]=[N+]=N[C@H](Cn1cnc2c(=O)[nH]cnc21)[C@@H](O)CO 26504194 PKMLXOSXNUSLAQ-RITPCOANSA-N 265.233 -0.848 10 1 CBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](O)O2)c(=O)[nH]c1=O 38154068 YBBAKBLGEROCQK-GKROBHDKSA-N 253.218 -0.239 10 1 CBCF COc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 27090373 FAAWHRBQBGUHAV-NJUXHZRNSA-N 283.244 -0.496 10 1 CBCF C[C@H](N=[N+]=[N-])c1cn(COC(CO)CO)c(=O)[nH]c1=O 26165963 IWRRRPLAVYOOQC-LURJTMIESA-N 285.260 -0.765 10 1 CBCF Cc1c(O)nc(=O)n2c1O[C@@H]1[C@H](N=[N+]=[N-])[C@H](CO)O[C@H]12 377840341 YJPCPIDLXRUUCM-BKIHBWCSSA-N 281.228 -0.413 10 1 CBCF Cc1cn([C@@H]2C=C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 26505129 BAUIGDXXEOOFEW-HLTSFMKQSA-N 279.256 -0.030 10 1 CBCF [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O 40938641 KTOLOIKYVCHRJW-JVZYCSMKSA-N 286.223 -0.948 10 1 CBCF C[C@H](O)[C@@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O 100804511 UWHJJEYOYYYZTD-CAHLUQPWSA-N 273.241 -0.870 10 3 CBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C)c1=O 29320454 JGCREOPXXXOGBE-IWSPIJDZSA-N 281.272 -0.186 10 1 CBCF C[C@H](N=[N+]=[N-])c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 32072239 GBBGDMVMYMANIO-URJBTRRKSA-N 297.271 -0.451 10 1 CBCF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C(=O)[C@@H]1O 587403535 IIERPUFMHHQVLF-AAEUAGOBSA-N 261.233 -0.206 10 1 CBCF O=C(C=Cc1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](O)CO 2356455159 IZURIOLASMVTLV-PWSUYJOCSA-N 298.247 -0.539 10 1 CBCF [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(N)ncnc21 17063937 IFVJLCHSLGMHEY-ASTPYSOASA-N 292.259 -0.662 10 1 CBCF O=C1CC[C@H](N2C(=O)c3ccc(O)c(O)c3C2=O)C(=O)N1 26296314 FOWJPOXGZWUXRJ-LURJTMIESA-N 290.231 -0.501 10 1 CBCF O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)[C@@H](O)C(=O)O 14776978 UBEKSSIWKHCGBJ-DHAXOIOKSA-N 298.247 -0.539 10 1 CBCF biogenic,in-vitro [N-]=[N+]=N[C@H]1[C@@H](O)[C@H](CO)C[C@H]1n1ccc(N)nc1=O 27549889 XSOIFZFGJWIAOQ-LWIVVEGESA-N 266.261 -0.581 10 1 CBCF CC(=O)[C@H](O)[C@H](O)COC(=O)C=Cc1ccc(O)c(O)c1 2356688567 FBZINUNEDSUCTN-OCCSQVGLSA-N 296.275 -0.035 10 1 CBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H]([C@@H](O)CO)O2)c(=O)[nH]c1=O 40472133 JXDNQHJWBNFXQG-RYPBNFRJSA-N 297.271 -0.835 10 1 CBCF CN(C)c1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 27077252 SGKHUXSYWIWHBC-VDAHYXPESA-N 296.287 -0.439 10 1 CBCF CC(=O)[C@@H](O)[C@@H](O)COC(=O)C=Cc1ccc(O)c(O)c1 2356688565 FBZINUNEDSUCTN-GXTWGEPZSA-N 296.275 -0.035 10 1 CBCF [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 17063935 IFVJLCHSLGMHEY-GQTRHBFLSA-N 292.259 -0.662 10 1 CBCF O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](O)CO 238772589 IZURIOLASMVTLV-UCUMCXFZSA-N 298.247 -0.539 10 1 CBCF Cc1c2n(c(O)nc1=O)[C@@H]1O[C@H](CO)[C@@H](N=[N+]=[N-])[C@@H]1O2 254169907 YJPCPIDLXRUUCM-NDDNGWRZSA-N 281.228 -0.413 10 1 CBCF O=C1NC(=O)C(=Cc2c(O)cc(O)cc2O)C(=O)N1 146250104 NOVLNZWZZXFAIW-UHFFFAOYSA-N 264.193 -0.447 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=N)[C@H](CO)O2)c(=O)[nH]c1=O 13704169 GRNUVTSRBRIYIO-FXQIFTODSA-O 268.253 -0.956 10 1 CBCF CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[C@H](N)NC1=O 40656045 RBMGGFPCRXQLNU-OKJYPTKPSA-N 268.277 -0.650 10 1 CBCF O=C1NC(=S)NC(=O)C1=Cc1c(O)cc(O)cc1O 169348566 UNPPHIHAGVDIMU-UHFFFAOYSA-N 280.261 -0.282 10 1 CBCF Oc1ccccc1CN[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1O 40538374 IXUCFEUMPUFAGK-MGAJPHDKSA-N 251.282 -0.497 10 1 CBCF Oc1ccccc1CN[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O 28468816 IXUCFEUMPUFAGK-FTYKPCCVSA-N 251.282 -0.497 10 1 CBCF NCCCNCCCCN(CCCN)/[N+]([O-])=N\O 42919865 STVYBUMQUAJDER-JQIJEIRASA-N 262.358 -0.378 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CN)O2)c(=O)[nH]c1=O 26498970 QTTAJQOPTZRGIG-RNJXMRFFSA-N 266.261 -0.230 10 1 CBCF COC(=O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] 103246609 GNMODFGGJMZGRW-RNJXMRFFSA-N 295.255 -0.016 10 1 CBCF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C(=O)[C@H]1O 587403536 IIERPUFMHHQVLF-DGCLKSJQSA-N 261.233 -0.206 10 1 CBCF O=[N+]([O-])C1=NN=C2N=CNN2[C@H]1c1ccc(O)cc1O 1911577128 FEMLELRVDHPASR-QMMMGPOBSA-N 276.212 -0.053 10 1 CBCF C=C(N=[N+]=[N-])c1cn(COC(CO)CO)c(=O)[nH]c1=O 3842748 BDNFCYGOLQPLTO-UHFFFAOYSA-N 283.244 -0.855 10 1 CBCF [N-]=[N+]=N[C@@H]1C[C@H](c2c[nH]c(=O)[nH]c2=O)O[C@@H]1CO 27707837 HQWPHQAIJAAPEE-FSDSQADBSA-N 253.218 -0.436 10 1 CBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CN)O2)c(=O)[nH]c1=O 40685911 QTTAJQOPTZRGIG-CSMHCCOUSA-N 266.261 -0.230 10 1 CBCF CN1C(=O)[C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@H]2C1=O 1772658023 NXGXFBUVFBAPHZ-GHMZBOCLSA-N 298.298 -0.019 10 1 CBCF [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21 96902911 XVJKHWMRWQMWOZ-GQTRHBFLSA-N 293.243 -0.951 10 1 CBCF C[C@H](O)[C@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O 100804504 UWHJJEYOYYYZTD-FSPLSTOPSA-N 273.241 -0.870 10 3 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@H]1O[C@H](CO)[C@@H](O2)[C@H]1N=[N+]=[N-] 32068012 RMQQJDKJQOKTQA-JEMLMZEFSA-N 281.228 -0.825 10 1 CBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](C(=O)O)O2)c(=O)[nH]c1=O 17222613 YPULTFJGCRVCPG-QYNIQEEDSA-N 281.228 -0.104 10 1 CBCF Cc1cn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2N=[N+]=[N-])c(=O)[nH]c1=O 6521401 WPVHNRXKTMGASU-JXOAFFINSA-N 285.235 -0.248 10 1 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@H]1O[C@H](CO)[C@H](O2)[C@H]1N=[N+]=[N-] 195478459 RMQQJDKJQOKTQA-SPPFEBNGSA-N 281.228 -0.825 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H]([C@@H](O)CO)O2)c(=O)[nH]c1=O 40472131 JXDNQHJWBNFXQG-XSPKLOCKSA-N 297.271 -0.835 10 1 CBCF Cc1c2n(c(O)nc1=O)[C@@H]1O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]1O2 254169905 YJPCPIDLXRUUCM-MWKIOEHESA-N 281.228 -0.413 10 1 CBCF [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O 3778213 JECSVLDNKUJUJT-MTQIGAJGSA-N 268.233 -0.896 10 1 CBCF O=C(C=Cc1ccc(O)c(O)c1)OC[C@H](O)[C@H](O)C(=O)O 2356392212 UBEKSSIWKHCGBJ-JQWIXIFHSA-N 298.247 -0.539 10 1 CBCF [N-]=[N+]=NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@H]1O 27708743 VAGBIQTXMSHWJX-JKMUOGBPSA-N 253.218 -0.505 10 1 CBCF NC[C@@H](N)CCCCNC(=O)c1cc(O)c(O)c(O)c1 1772596998 XVYJPFSRNUAIFS-VIFPVBQESA-N 283.328 -0.011 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C)c1=O 29320459 JGCREOPXXXOGBE-YIZRAAEISA-N 281.272 -0.186 10 1 CBCF O=C(O)C[C@](O)(Cc1ccc(O)c(O)c1)C(=O)O 220340007 KBDTTXYNCWANJU-LLVKDONJSA-N 256.210 -0.069 10 1 CBCF Cc1nn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 27076419 MACMXKSWRALLJO-FSDSQADBSA-N 268.233 -0.801 10 1 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@H]1O[C@@H](CO)[C@H](O2)[C@H]1N=[N+]=[N-] 195478463 RMQQJDKJQOKTQA-LHKPINMVSA-N 281.228 -0.825 10 1 CBCF Oc1ccccc1CN[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O 28468812 IXUCFEUMPUFAGK-WKSBVSIWSA-N 251.282 -0.497 10 1 CBCF [N-]=[N+]=N[C@H]1[C@H](F)[C@H](CO)O[C@H]1n1ccc(N)nc1=O 26267878 DTNIQCFKGUWYII-VXUIKNBNSA-N 270.224 -0.268 10 1 CBCF [N-]=[N+]=N[C@H]1[C@@H](n2ccc(N)nc2=O)O[C@H](CO)[C@@H]1F 169369756 DTNIQCFKGUWYII-APTPUMFKSA-N 270.224 -0.268 10 1 CBCF Cc1cn(N2C[C@@H](CO)[C@@H](N=[N+]=[N-])C2)c(=O)[nH]c1=O 26731138 RYKPHFSKLDRIEF-YUMQZZPRSA-N 266.261 -0.916 10 1 CBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C)c1=O 6521431 JGCREOPXXXOGBE-DJLDLDEBSA-N 281.272 -0.186 10 1 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@@H]1O[C@@H](CO)[C@H](N=[N+]=[N-])[C@@H]1O2 32068016 YJPCPIDLXRUUCM-WWSLTDMBSA-N 281.228 -0.825 10 1 CBCF Cc1cn([C@H]2C=C[C@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O 6521127 LBKOJHCKIMQJPQ-XCBNKYQSSA-N 265.229 -0.071 10 1 CBCF COC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] 103246607 PQNRUKXETQIYDT-ARDNSNSESA-N 281.228 -0.324 10 1 CBCF Cc1[nH]cnc1CSCCNC1=NS(=O)N=C1N 26184665 NTTWGIDODUIGSH-UHFFFAOYSA-N 286.386 -0.111 10 1 CBCF O=C1c2ccccc2C(=O)c2c1n[nH]c2C(=O)NCCO 28477281 PGSGXFIBDSJMEV-UHFFFAOYSA-N 285.259 -0.093 10 1 CBCF CCOc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 6411191 JPWIAAWDUJPWOG-NBEYISGCSA-N 297.271 -0.106 10 1 CBCF Cc1cn([C@@H]2O[C@H](CO)[C@@H](CN=[N+]=[N-])[C@@H]2O)c(=O)[nH]c1=O 6521416 JSXXEEOHRDWOFK-BDNRQGISSA-N 297.271 -0.978 10 1 CBCF O=C1NC(=O)C(=Cc2ccc(O)c(O)c2O)C(=O)N1 169348561 QAGNHPCBNNPLOS-UHFFFAOYSA-N 264.193 -0.447 10 1 CBCF Oc1c2c(cc3c1OCO3)C1=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1NC2 40403359 NPOIXEXHLCUVEG-PMEZXALUSA-N 293.275 -0.928 10 1 CBCF Cc1cn([C@H]2C[C@H](O)[C@](CO)(N=[N+]=[N-])S2)c(=O)[nH]c1=O 29133107 RKILBWCLZSHKTF-NYNCVSEMSA-N 299.312 -0.160 10 1 CBCF CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(=O)C1=O 101292602 RJYQZHBODQJHIY-BLTYZCFWSA-N 294.292 -0.424 10 1 CBCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](O)CO 2356455157 IZURIOLASMVTLV-CMPLNLGQSA-N 298.247 -0.539 10 1 CBCF CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[C@@H](N)NC1=O 29554442 RBMGGFPCRXQLNU-WHQQTDPMSA-N 268.277 -0.650 10 1 CBCF C=C(N=[N+]=[N-])c1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 5841008 JJENJWOMXGJIOD-XHNCKOQMSA-N 295.255 -0.542 10 1 CBCF [N-]=[N+]=N[C@@H]1C[C@@H](n2cc(O)c(=O)[nH]c2=O)O[C@@H]1CO 27078373 AXXNSKSOBHVEGQ-QXRNQMCJSA-N 269.217 -0.799 10 1 CBCF CONS(=O)(=O)CCO/N=[N+](\[O-])NC(C)C 95575924 QDFJHOLZBMQRBT-UHFFFAOYSA-N 256.284 -0.726 10 1 CBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H]([C@H](O)CO)O2)c(=O)[nH]c1=O 40471950 JXDNQHJWBNFXQG-LURQLKTLSA-N 297.271 -0.835 10 1 CBCF [N-]=[N+]=N[C@H]1C[C@H](n2cc(O)c(=O)[nH]c2=O)O[C@@H]1CO 6524039 AXXNSKSOBHVEGQ-UBKIQSJTSA-N 269.217 -0.799 10 1 CBCF CSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C(=O)C1=O 101292592 RJYQZHBODQJHIY-DYEAUMGKSA-N 294.292 -0.424 10 1 CBCF O=[N+]([O-])C1=NN=C2N=CNN2[C@@H]1c1ccc(O)c(O)c1 1911577755 CLUNRWZBGIOJDZ-MRVPVSSYSA-N 276.212 -0.053 10 1 CBCF [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(N)ncnc21 141207779 IFVJLCHSLGMHEY-FWRUNUBUSA-N 292.259 -0.662 10 1 CBCF O=C1NC(=O)C(=Cc2cc(O)c(O)c(O)c2)C(=O)N1 3611368 OWZNXHRLWKYIQT-UHFFFAOYSA-N 264.193 -0.447 10 1 CBCF Nc1ccc(CN2C[C@@](N)(C(=O)O)C[C@@H]2C(=O)O)cc1 29555011 ODPVNBVNINPGRX-ZWNOBZJWSA-N 279.296 -0.290 10 1 CBCF [N-]=[N+]=N[C@@H]1[C@H](F)[C@H](CO)O[C@H]1n1ccc(N)nc1=O 40684736 DTNIQCFKGUWYII-MLQRGLMKSA-N 270.224 -0.268 10 1 CBCF C[C@@H](O)[C@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O 100804508 UWHJJEYOYYYZTD-VDTYLAMSSA-N 273.241 -0.870 10 3 CBCF NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3 72169039 ZJSHJARNKJZHSX-UHFFFAOYSA-N 254.296 -0.123 10 1 CBCF CN(C)/N=N\c1nc2c([nH]1)c(=O)n(C)c(=O)n2C 101117223 XSMQMOYXSNWSHW-SEYXRHQNSA-N 251.250 -0.479 10 1 CBCF C=C(N=[N+]=[N-])c1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)nc1O 256682182 JJENJWOMXGJIOD-HLTSFMKQSA-N 295.255 -0.129 10 1 CBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](O)O2)c(=O)[nH]c1=O 29403924 YBBAKBLGEROCQK-JKMUOGBPSA-N 253.218 -0.239 10 1 CBCF CSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C(=O)C1=O 101292595 RJYQZHBODQJHIY-ULHQUTTKSA-N 294.292 -0.424 10 1 CBCF [N-]=[N+]=N[C@@H]1C[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 4306178 KLUJHYLVSBGISP-ATRFCDNQSA-N 253.218 -0.505 10 3 CBCF CN(C)/N=N/c1ccc(S(N)(=O)=O)cc1C(N)=O 18116787 MCIBINQQGSWTBA-OUKQBFOZSA-N 271.302 -0.007 10 1 CBCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@H](O)CO 2356455160 IZURIOLASMVTLV-ZYHUDNBSSA-N 298.247 -0.539 10 1 CBCF Cc1cn([C@H]2C=C[C@@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O 29233654 LBKOJHCKIMQJPQ-GMSGAONNSA-N 265.229 -0.071 10 1 CBCF Cc1[nH]cnc1CSCCNC1=N[S@@](=O)N=C1N 253665411 NTTWGIDODUIGSH-SFHVURJKSA-N 286.386 -0.111 10 1 CBCF CC(=O)NC[C@@H](OC[C@H](O)CO)c1ccc(O)c(O)c1 299829622 USNGVWJDSUVJQD-ZWNOBZJWSA-N 285.296 -0.355 10 1 CBCF [N-]=[N+]=N[C@@H]1[C@@H](n2ccc(N)nc2=O)O[C@H](CO)[C@@H]1F 169369757 DTNIQCFKGUWYII-YTQLPXDHSA-N 270.224 -0.268 10 1 CBCF Cc1cc(CNCCO)c(O)c(CNCCO)c1 40504201 JUOFWYNHVFNJQN-UHFFFAOYSA-N 254.330 -0.136 10 1 CBCF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C(=O)[C@@H]1O 587403537 IIERPUFMHHQVLF-WCQYABFASA-N 261.233 -0.206 10 1 CBCF Cc1c2n(c(O)nc1=O)[C@H]1O[C@@H](CO)[C@@H](O2)[C@@H]1N=[N+]=[N-] 299814665 RMQQJDKJQOKTQA-CRBZEHORSA-N 281.228 -0.413 10 1 CBCF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C(=O)[C@@H](O)C1=O 587403874 MEQBLUPCGBIQCG-OTYXRUKQSA-N 289.243 -0.637 10 1 CBCF COc1cc2c3c(c1)O[C@]1(C(=O)C(=O)[C@H]1O)[C@@H](C2)C3=O 587453518 ZCPSMTXFQXEMIP-AAAAQAOESA-N 274.228 -0.306 10 1 CBCF COc1cc2c3c(c1)O[C@]1(C(=O)C(=O)[C@@H]1O)[C@@H](C2)C3=O 587453522 ZCPSMTXFQXEMIP-ATMGAIRJSA-N 274.228 -0.306 10 1 CBCF [N-]=[N+]=N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C(=O)O 95577751 WSKNTBSWFINOLW-JHYUDYDFSA-N 267.201 -0.412 10 1 CBCF C=C(N=[N+]=[N-])c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 17217927 JJENJWOMXGJIOD-DJLDLDEBSA-N 295.255 -0.542 10 1 CBCF [N-]=[N+]=N[C@H]1C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO 17193967 HETOJIJPBJGZFJ-JKUQZMGJSA-N 292.259 -0.340 10 1 CBCF C=C(N=[N+]=[N-])c1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 5841015 JJENJWOMXGJIOD-VGMNWLOBSA-N 295.255 -0.542 10 1 CBCF Cc1cn([C@@H]2O[C@H](CO)[C@@H](CN=[N+]=[N-])[C@H]2O)c(=O)[nH]c1=O 6521397 JSXXEEOHRDWOFK-FDDDBJFASA-N 297.271 -0.978 10 1 CBCF COc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 6483500 FAAWHRBQBGUHAV-UIISKDMLSA-N 283.244 -0.496 10 1 CBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CN)O2)c(=O)[nH]c1=O 26498966 QTTAJQOPTZRGIG-BWZBUEFSSA-N 266.261 -0.230 10 1 CBCF Cc1c(O)nc(=O)n2c1O[C@H]1[C@@H]2O[C@H](CO)[C@H]1N=[N+]=[N-] 377840342 YJPCPIDLXRUUCM-JEMLMZEFSA-N 281.228 -0.413 10 1 CBCF CCOC(=O)N1CCN(C=C2C(=O)NC(=O)NC2=O)CC1 103277868 XUIHGVGKLMEMAN-UHFFFAOYSA-N 296.283 -0.990 10 1 CBCF O=C1NC(=S)NC(=O)C1=Cc1ccc(O)c(O)c1O 169348567 RMTQELHAFRCYDW-UHFFFAOYSA-N 280.261 -0.282 10 1 CBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C(N)=O)O2)c(=O)[nH]c1=O 103245375 FVGIDXMKNRERHE-XVMARJQXSA-N 280.244 -0.703 10 1 CBCF O=C1NC(=S)NC(=O)C1=Cc1cc(O)c(O)c(O)c1 3637640 JSCYLMVAAKULLP-UHFFFAOYSA-N 280.261 -0.282 10 1 CBCF CNc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 27075896 XYEDCFNUBBAPAM-LPBLVHEISA-N 282.260 -0.463 10 1 CBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CN)O2)c(=O)[nH]c1=O 26498974 QTTAJQOPTZRGIG-XLPZGREQSA-N 266.261 -0.230 10 1 CBCF [N-]=[N+]=NC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 48999821 SKWSYTVBPHWKHX-CRKDRTNXSA-N 292.259 -0.662 10 1 CBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@H](O)CO)O2)c(=O)[nH]c1=O 6521378 JXDNQHJWBNFXQG-KDXUFGMBSA-N 297.271 -0.835 10 1 CBCF O=C(NCCN1C(=O)C=CC1=O)c1cccc(O)c1O 263620258 BABSFPLAEBUXOA-UHFFFAOYSA-N 276.248 -0.247 10 1 CBCF in-vitro [N-]=[N+]=N[C@@H]1C[C@H](n2cc(O)c(=O)[nH]c2=O)O[C@@H]1CO 27078367 AXXNSKSOBHVEGQ-QPPQHZFASA-N 269.217 -0.799 10 1 CBCF C=c1cc2[nH]c(=O)/c(=C/c3ccc(O)c(O)c3)c(=N)n2o1 169728079 RNINWRNCPPWJLZ-ZSRFADKLSA-N 285.259 -0.650 10 1 CBCF CC(=O)[C@H](O)[C@@H](O)COC(=O)C=Cc1ccc(O)c(O)c1 2356688566 FBZINUNEDSUCTN-JSGCOSHPSA-N 296.275 -0.035 10 1 CBCF CN1C(=O)[C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 1772658024 NXGXFBUVFBAPHZ-MNOVXSKESA-N 298.298 -0.019 10 1 CBCF [N-]=[N+]=N[C@H]1[C@@H](O)[C@@H](CO)C[C@@H]1n1ccc(N)nc1=O 27549900 XSOIFZFGJWIAOQ-BUVSBJAHSA-N 266.261 -0.581 10 1 CBCF C=C(N=[N+]=[N-])c1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 17217930 JJENJWOMXGJIOD-YIZRAAEISA-N 295.255 -0.542 10 1 CBCF C[C@@H](N=[N+]=[N-])c1cn(COC(CO)CO)c(=O)[nH]c1=O 26165958 IWRRRPLAVYOOQC-ZCFIWIBFSA-N 285.260 -0.765 10 1 CBCF Cn1cc[n+](S(=O)(=O)NCCCCc2cnc[nH]2)c1 26278493 FGOJYPWBTWWVSO-UHFFFAOYSA-N 284.365 -0.259 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CN)O2)c(=O)[nH]c1=O 40685906 QTTAJQOPTZRGIG-FXQIFTODSA-N 266.261 -0.230 10 1 CBCF [N-]=[N+]=N[C@@H]1C[C@H](n2cc(N)c(=O)[nH]c2=O)O[C@@H]1CO 27077246 GBKMCUTZIIKOCB-FSDSQADBSA-N 268.233 -0.923 10 1 CBCF C[C@@H]1[C@H](O)[C@](CO)(N=[N+]=[N-])O[C@H]1n1ccc(=O)[nH]c1=O 84632835 QFYAWFKDVAAWTO-AMCGLFBUSA-N 283.244 -0.939 10 1 CBCF COc1cc2c3c(c1)O[C@@]1(C(=O)C(=O)[C@@H]1O)[C@@H](C2)C3=O 587453530 ZCPSMTXFQXEMIP-FMCKTDMXSA-N 274.228 -0.306 10 1 CBCF CNc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 27075889 XYEDCFNUBBAPAM-NJUXHZRNSA-N 282.260 -0.463 10 1 CBCF [N-]=[N+]=N[C@H]1[C@H](F)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O 26267894 DTNIQCFKGUWYII-CCXZUQQUSA-N 270.224 -0.268 10 1 CBCF [N-]=[N+]=NC[C@@H](O)Cn1cnc2nc(N)[nH]c(=O)c21 27190867 NKXBACWOPUHXHL-SCSAIBSYSA-N 250.222 -0.627 10 1 CBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H]([C@H](O)CO)O2)c(=O)[nH]c1=O 26828457 JXDNQHJWBNFXQG-HXFLIBJXSA-N 297.271 -0.835 10 1 CBCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H]([C@H](O)CO)O2)c(=O)[nH]c1=O 26828462 JXDNQHJWBNFXQG-BGZDPUMWSA-N 297.271 -0.835 10 1 CBCF Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H]([C@H](O)CO)O2)c(=O)[nH]c1=O 40471947 JXDNQHJWBNFXQG-UYXSQOIJSA-N 297.271 -0.835 10 1 CBCF Cn1ccnc1-c1o[nH]c(=O)c1C[C@@H](N)C(=O)O 13764872 BCLMRTYDVWUZQC-ZCFIWIBFSA-N 252.230 -0.677 10 1 CBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](O)O2)c(=O)[nH]c1=O 29403920 YBBAKBLGEROCQK-CHKWXVPMSA-N 253.218 -0.239 10 1 CBCF [N-]=[N+]=N[C@H]1[C@H](F)[C@@H](CO)O[C@@H]1n1ccc(N)nc1=O 26267900 DTNIQCFKGUWYII-GVYWOMJSSA-N 270.224 -0.268 10 1 CBCF Cc1cn([C@@H]2O[C@H](CO)[C@@H](CN=[N+]=[N-])[C@H]2F)c(=O)[nH]c1=O 13585646 WORYJBRRZBUKMP-FDDDBJFASA-N 299.262 -0.001 10 1 CBCF O=C1CC(=O)N(c2nc(=O)c(/C=C/c3ccco3)n[nH]2)N1 103160501 MCKJHNCSVMFHJN-ONEGZZNKSA-N 287.235 -0.304 10 1 CBCF [N-]=[N+]=N[C@@H]1C[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O 4306175 KLUJHYLVSBGISP-JKMUOGBPSA-N 253.218 -0.505 10 3 CBCF O=C1Cc2oc(=O)c3cc(O)c(O)c(O)c3c2OC1=O 957814859 KAIZGBPHSWFEHL-UHFFFAOYSA-N 278.172 -0.060 10 1 CBCF O=[N+]([O-])C1=NN=C2N=CNN2[C@H]1c1ccc(O)c(O)c1O 1911579005 DMQRIGNDKOOCRF-LURJTMIESA-N 292.211 -0.347 10 1 CBCF Cc1cn([C@@H]2C=C[C@@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O 29233661 LBKOJHCKIMQJPQ-OIBJUYFYSA-N 265.229 -0.071 10 1 CBCF C[C@@H](N=[N+]=[N-])c1cn(COCCO)c(=O)[nH]c1=O 26148622 WIZHPUKTNAOCBX-ZCFIWIBFSA-N 255.234 -0.126 10 1 CBCF C[C@@H]1[C@H](O)[C@](CO)(N=[N+]=[N-])O[C@H]1n1ccc(N)nc1=O 84634375 DEUZIURSVQYVJZ-AMCGLFBUSA-N 282.260 -0.650 10 1 CBCF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C(=O)[C@H](O)C1=O 587403875 MEQBLUPCGBIQCG-XPTSAGLGSA-N 289.243 -0.637 10 1 CBCF C=C(N=[N+]=[N-])c1cn(CCC(CO)CO)c(=O)[nH]c1=O 3842746 FSGIPDYNBSXLMK-UHFFFAOYSA-N 281.272 -0.192 10 1 CBCF CN(C)c1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 27077258 SGKHUXSYWIWHBC-FTLITQJKSA-N 296.287 -0.439 10 1 CBCF CNc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 6481968 XYEDCFNUBBAPAM-UIISKDMLSA-N 282.260 -0.463 10 1 CBCF Cc1cn(N2C[C@H](CO)[C@@H](N=[N+]=[N-])C2)c(=O)[nH]c1=O 6523412 RYKPHFSKLDRIEF-SFYZADRCSA-N 266.261 -0.916 10 1 CBCF [N-]=[N+]=N[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO 6524037 YXDSILBXLUFJID-RRKCRQDMSA-N 271.208 -0.366 10 1 CBCF C[C@@H](O)[C@@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O 100804518 UWHJJEYOYYYZTD-IYSWYEEDSA-N 273.241 -0.870 10 3 CBCF [N-]=[N+]=N[C@H](Cn1cnc2c(=O)[nH]cnc21)[C@H](O)CO 26504191 PKMLXOSXNUSLAQ-PHDIDXHHSA-N 265.233 -0.848 10 1 CBCF Cc1cn([C@H]2C[C@H](CN=[N+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O 40584529 MXESWFWFWQVCFE-IWSPIJDZSA-O 282.280 -0.709 10 1 CBCF Cc1c2n(c(O)nc1=O)[C@H]1O[C@H](CO)[C@@H](O2)[C@@H]1N=[N+]=[N-] 299814666 RMQQJDKJQOKTQA-HOCYRETQSA-N 281.228 -0.413 10 1 CBCF Cc1cn([C@@H]2C[C@@H](NN=N)[C@@H](CO)O2)c(=O)nc1O 2356857606 SKTNPLZNJYLKAP-PRJMDXOYSA-N 269.261 -0.559 10 1 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@@H]1O[C@H](CO)[C@H](N=[N+]=[N-])[C@@H]1O2 5847894 YJPCPIDLXRUUCM-RXUAOQPESA-N 281.228 -0.825 10 1 CBCF [N-]=[N+]=N[C@H]1C[C@H](n2cc(N)c(=O)[nH]c2=O)O[C@@H]1CO 6524038 GBKMCUTZIIKOCB-RRKCRQDMSA-N 268.233 -0.923 10 1 CBCF CN1C(=O)[C@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 1772658025 NXGXFBUVFBAPHZ-QWRGUYRKSA-N 298.298 -0.019 10 1 CBCF Cc1cn([C@H]2O[C@H](CO)[C@@H](F)[C@H]2N=[N+]=[N-])c(=O)[nH]c1=O 95542330 WPVHNRXKTMGASU-PULFBKJNSA-N 285.235 -0.248 10 1 CBCF O=[N+]([O-])C1=NN=C2N=CNN2[C@@H]1c1ccc(O)cc1O 1911577127 FEMLELRVDHPASR-MRVPVSSYSA-N 276.212 -0.053 10 1 CBCF O=C1CC[C@@H](N2C(=O)c3cc(O)c(O)cc3C2=O)C(=O)N1 26375974 JBCNYDFXFUMCRO-SSDOTTSWSA-N 290.231 -0.501 10 1 CBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CN)O2)c(=O)[nH]c1=O 26498963 QTTAJQOPTZRGIG-PRJMDXOYSA-N 266.261 -0.230 10 1 CBCF [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(N)c32)O[C@@H]1CO 96933212 XFBNROQSEIWPGT-KVQBGUIXSA-N 291.275 -0.051 10 1 CBCF C=C(N=[N+]=[N-])c1cn(COCCO)c(=O)[nH]c1=O 3842747 QSJVQCKXJLMNEB-UHFFFAOYSA-N 253.218 -0.216 10 1 CBCF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(C)c1=O 29320449 JGCREOPXXXOGBE-HLTSFMKQSA-N 281.272 -0.186 10 1 CBCF C[C@@H](N=[N+]=[N-])c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 32072236 GBBGDMVMYMANIO-VCGXYPBASA-N 297.271 -0.451 10 1 CBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H]([C@@H](O)CO)O2)c(=O)[nH]c1=O 6521287 JXDNQHJWBNFXQG-RBXMUDONSA-N 297.271 -0.835 10 1 CBCF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C(=O)[C@@H](O)C1=O 587403876 MEQBLUPCGBIQCG-YMTOWFKASA-N 289.243 -0.637 10 1 CBCF [N-]=[N+]=N[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 29056493 UPIWCZFYODCBAS-LAHCRNKXSA-N 276.260 -0.246 10 1 CBCF Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](O)O2)c(=O)[nH]c1=O 29403931 YBBAKBLGEROCQK-BBVRLYRLSA-N 253.218 -0.239 10 1 CBCF O=[N+]([O-])C1=NN=C2N=CNN2[C@H]1c1c(O)cc(O)cc1O 1911584119 KRBSCRDPEOALNQ-QMMMGPOBSA-N 292.211 -0.347 10 1 CBCF Cc1cn([C@H]2C=C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 26505126 BAUIGDXXEOOFEW-IWSPIJDZSA-N 279.256 -0.030 10 1 CBCF O=C1CC[C@@H](N2C(=O)c3ccc(O)c(O)c3C2=O)C(=O)N1 26296308 FOWJPOXGZWUXRJ-ZCFIWIBFSA-N 290.231 -0.501 10 1 CBCF [N-]=[N+]=N[C@@]1(CO)C[C@@H](O)[C@H](n2ccc(N)nc2=O)O1 40394586 PZAWBSVVHUUWPU-FKBGGTMYSA-N 268.233 -0.896 10 1 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@H]1O[C@@H](CO)[C@H](N=[N+]=[N-])[C@H]1O2 32068022 YJPCPIDLXRUUCM-CRBZEHORSA-N 281.228 -0.825 10 1 CBCF Cc1cn(C[C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 29123106 TZWKMGNCQYNDMZ-HRDYMLBCSA-N 281.272 -0.326 10 1 CBCF CN(C)c1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 6437306 SGKHUXSYWIWHBC-NBEYISGCSA-N 296.287 -0.439 10 1 CBCF [N-]=[N+]=N[C@@H]1C[C@@H](c2c[nH]c(=O)[nH]c2=O)O[C@@H]1CO 27707842 HQWPHQAIJAAPEE-DSYKOEDSSA-N 253.218 -0.436 10 1 CBCF O=[N+]([O-])C1=NN=C2N=CNN2[C@H]1c1ccc(O)c(O)c1 1911577756 CLUNRWZBGIOJDZ-QMMMGPOBSA-N 276.212 -0.053 10 1 CBCF CN[C@@H](Cc1cc(O)c(O)cc1NCO)C(=O)O 6452437 HMZMIBPZIFJSLM-QMMMGPOBSA-N 256.258 -0.325 10 1 CBCF in-vitro [N-]=[N+]=N[C@H]1[C@@H](O)[C@@H](CO)C[C@H]1n1ccc(N)nc1=O 27549896 XSOIFZFGJWIAOQ-GCXDCGAKSA-N 266.261 -0.581 10 1 CBCF COc1cc2c3c(c1)O[C@@]1(C(=O)C(=O)[C@H]1O)[C@@H](C2)C3=O 587453527 ZCPSMTXFQXEMIP-DSBAHLMNSA-N 274.228 -0.306 10 1 CBCF Cc1cn([C@@H]2C=C[C@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O 29233647 LBKOJHCKIMQJPQ-XVKPBYJWSA-N 265.229 -0.071 10 1 CBCF Cc1c2n(c(=O)[nH]c1=O)[C@H]1O[C@@H](CO)[C@H](N=[N+]=[N-])[C@@H]1O2 32068021 YJPCPIDLXRUUCM-JXBXBTJBSA-N 281.228 -0.825 10 1 CBCF CN1C(=O)[C@H]2[C@H](CN(C)C23C(=O)c2ccccc2C3=O)C1=O 1772658026 NXGXFBUVFBAPHZ-WDEREUQCSA-N 298.298 -0.019 10 1 CBCF Cc1cn(N2C[C@H](CO)[C@H](N=[N+]=[N-])C2)c(=O)[nH]c1=O 40461573 RYKPHFSKLDRIEF-HTQZYQBOSA-N 266.261 -0.916 10 1 CBCF NC[C@H](N)CCCCNC(=O)c1cc(O)c(O)c(O)c1 1772596997 XVYJPFSRNUAIFS-SECBINFHSA-N 283.328 -0.011 10 1 CBCF O=C(O)[C@@H](Cc1ccc(O)c(O)c1)OS(=O)(=O)O 13341211 NVEAHDYLAANZEW-MRVPVSSYSA-N 278.238 -0.087 10 1 CBCF [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O 165300253 GAWTWVNSTCYFSD-RRKCRQDMSA-N 271.208 -0.366 10 1 CBCF C[C@H](N=[N+]=[N-])c1cn(COCCO)c(=O)[nH]c1=O 26148630 WIZHPUKTNAOCBX-LURJTMIESA-N 255.234 -0.126 10 1 CBCF [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1F 40943004 PCPGVUKMIADCCP-JXOAFFINSA-N 286.223 -0.948 10 1 CBCF O=C(O)C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C(=O)O 14585736 NSOJLVUORKKGRI-ZETCQYMHSA-N 286.192 -0.112 10 1 CBCF [N-]=[N+]=N[C@H]1[C@H](F)[C@H](CO)O[C@@H]1n1ccc(N)nc1=O 26267885 DTNIQCFKGUWYII-UCVXFZOQSA-N 270.224 -0.268 10 1 CBCF C[C@H](N=[N+]=[N-])c1cn(CCC(CO)CO)c(=O)[nH]c1=O 26148615 AADROSLPZWIFDY-ZETCQYMHSA-N 283.288 -0.101 10 1 CBCF [N-]=[N+]=N[C@@H](Cn1cnc2c(=O)[nH]cnc21)[C@@H](O)CO 26504201 PKMLXOSXNUSLAQ-WDSKDSINSA-N 265.233 -0.848 10 1 CBCF [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1c1nc(C(N)=O)cs1 1857553593 RJOYJYVJHHDUKE-XZBKPIIZSA-N 285.285 -0.286 10 1 CBCF O=C1NN=C(c2ccccc2)/C1=C/N[C@@H](CO)C(=O)O 72179101 HBRKDJPUEYIOMP-MBACFSSFSA-N 275.264 -0.561 10 1 CBCF Nc1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1 473180331 NFHWNRYACGOHPT-JHJVBQTASA-N 252.314 -0.443 10 1 CBCF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2O)C1 29554190 OGFMYVKVIGLMCE-NOZJJQNGSA-N 280.280 -0.167 10 1 CBCF [N-]=[N+]=N[C@@H](Cn1cnc2c(=O)[nH]cnc21)[C@H](O)CO 26504197 PKMLXOSXNUSLAQ-NTSWFWBYSA-N 265.233 -0.848 10 1 CBCF CC(=O)[C@@H](O)[C@H](O)COC(=O)C=Cc1ccc(O)c(O)c1 2356688568 FBZINUNEDSUCTN-TZMCWYRMSA-N 296.275 -0.035 10 1 CBCF O=C(C=Cc1ccc(O)c(O)c1)OC[C@@H](O)[C@H](O)C(=O)O 2356392213 UBEKSSIWKHCGBJ-PWSUYJOCSA-N 298.247 -0.539 10 1 CBCF