smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CO 4159252 AWEWMNDSGXRWGS-GCJQMDKQSA-N 287.207 -1.395 10 40 CACB OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C1NNC(=S)NN1 4018032 OOOJWEASRKBWBV-FCAWWPLPSA-N 268.295 -4.765 10 40 CACB O=C1NC(=S)NC(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 20622629 PRTOHWBHOZEVER-YFKPBYRVSA-N 287.322 -1.699 10 40 CACB [N-]=[N+]=CC(=O)CCN(CCC(=O)C=[N+]=[N-])[N+](=O)[O-] 4771311 LQNBLFFEQROTRQ-UHFFFAOYSA-N 254.206 -1.000 10 40 CACB O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NCCO 5829742 FQUYRASCCCYHOH-FNORWQNLSA-N 255.299 -1.142 10 40 CACB Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O 34405559 JEIPQKWFUIEONT-XZMZPDFPSA-N 283.244 -1.225 10 40 CACB O=C1NC(=O)C(=CNC(CO)(CO)CO)C(=O)N1 5454319 HVOABCLOABXXCQ-UHFFFAOYSA-N 259.218 -3.458 10 40 CACB OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C1NNC(=S)NN1 4018035 OOOJWEASRKBWBV-MBMOQRBOSA-N 268.295 -4.765 10 40 CACB CN1C(=O)NC(=O)/C(=C\NC(=N)N[N+](=O)[O-])C1=O 408536727 ARODCFVHHLMAHQ-NSCUHMNNSA-N 256.178 -2.116 10 40 CACB Nc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 3870958 MIAKOEWBCMPCQR-KQSJRHEJSA-N 271.269 -1.553 10 40 CACB C[C@@H](O)[C@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)O 20411260 UHALAISALPCEAD-VDTYLAMSSA-N 285.256 -1.656 10 40 CACB biogenic OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C1NNC(=S)NN1 4018033 OOOJWEASRKBWBV-STGXQOJASA-N 268.295 -4.765 10 40 CACB CN1C(=O)NC(=O)/C(=C\NCC[N+](C)(C)C)C1=O 6132264 MHOLKKKWTVHNBE-UHFFFAOYSA-O 255.298 -1.126 10 40 CACB Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N=[N+]=[N-])c(=O)[nH]c1=O 85345456 JEIPQKWFUIEONT-JXOAFFINSA-N 283.244 -1.225 10 40 CACB CC1(C)OC(=O)C(=CNCC(=O)NCC(=O)O)C(=O)O1 101252303 IBJWNVHSGKKXSZ-UHFFFAOYSA-N 286.240 -1.503 10 40 CACB CN(C)CCN/C=C1/C(=O)NC(=S)N(C)C1=O 102641331 LYVYQYUAYHGLNA-SREVYHEPSA-N 256.331 -1.105 10 40 CACB [N-]=[N+]=N[C@@H]1[C@H](CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O 4159251 AWEWMNDSGXRWGS-LENIQADQSA-N 287.207 -1.395 10 40 CACB CN(N)/N=N/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C 2290632 LXOYMCCVLIFXLJ-OUKQBFOZSA-N 252.238 -1.236 10 40 CACB Nc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 2539694 MIAKOEWBCMPCQR-KNZXXDILSA-N 271.269 -1.553 10 40 CACB [N-]=[N+]=NCC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 202422983 AFNOHTDETQTADW-VDUCJHRSSA-N 262.222 -2.787 10 40 CACB CN1C(=O)/C(=C\NCCN2CCNCC2)C(=O)N=C1S 103224034 YIKZUTVYZRTQAY-HJWRWDBZSA-N 297.384 -1.351 10 40 CACB CN1C(=O)C(=CNC(C)(CO)CO)C(=O)N(C)C1=O 6190910 YMARNKSULMCIPL-UHFFFAOYSA-N 271.273 -1.746 10 40 CACB COC(=O)CCCNC=C1C(=O)NC(=O)NC1=O 25561726 JZVZNWVUPJXJTM-UHFFFAOYSA-N 255.230 -1.221 10 40 CACB NC(=O)c1c(N)[n+]([O-])c2cc(NCCO)c(F)cc2[n+]1[O-] 4761093 VDFSQUVEZQJBGX-UHFFFAOYSA-N 297.246 -1.669 10 40 CACB O=C(O)CCCNC=C1C(=O)NC(=S)NC1=O 35185261 YVTDDOZPTYTFTM-UHFFFAOYSA-N 257.271 -1.144 10 40 CACB NS(=O)(=O)NCc1ccc(N2CCNC(=O)C2)cc1 65433975 OLFBLLAHUZZMGV-UHFFFAOYSA-N 284.341 -1.084 10 40 CACB O=C(O)C[C@@H](NC=C1C(=O)NC(=O)NC1=O)C(=O)O 20573454 GKHSWPTVBFTDBW-SCSAIBSYSA-N 271.185 -2.246 10 40 CACB CN1C(=O)NC(=O)/C(=C\NCCN2CCOCC2)C1=O 20025790 VCFVGSYLGHMRPR-CMDGGOBGSA-N 282.300 -1.500 10 40 CACB C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C1NNC(=S)NN1 5357734 AWXNSOFCXAIZMQ-MBMOQRBOSA-N 252.296 -3.737 10 40 CACB [N-]=[N+]=N[C@H]1[C@H](O)[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CO 4159253 AWEWMNDSGXRWGS-SKHQTKALSA-N 287.207 -1.395 10 40 CACB [N-]=[N+]=C1C(=O)NC(=O)N2[C@H]3C[C@@H](O)[C@@H](CO[C@H]12)O3 4802723 GQLWHQCAGAAEES-AFCXAGJDSA-N 254.202 -1.959 10 40 CACB C[C@H](O)[C@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)O 20411263 UHALAISALPCEAD-FSPLSTOPSA-N 285.256 -1.656 10 40 CACB biogenic [N-]=[N+]=N[C@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O 230402123 MRUKYOQQKHNMFI-GVYWOMJSSA-N 269.217 -1.534 10 40 CACB CN1C(=O)C(=CNNC(N)=S)C(=O)N(C)C1=O 6208767 HZSSARDDIKLRRD-UHFFFAOYSA-N 257.275 -1.742 10 40 CACB N=[N+]=N[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO 38322194 KKYLEIDAAWLNSK-CHKWXVPMSA-O 254.226 -1.265 10 40 CACB [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O 28884893 FHPJZSIIXUQGQE-JVZYCSMKSA-N 285.216 -2.214 10 40 CACB Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O 6069520 JEIPQKWFUIEONT-JVZYCSMKSA-N 283.244 -1.225 10 40 CACB [O-]/[N+](=N\O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N1CCCC1 34530076 DFCOWOMYWFVWMB-XIFSWERBSA-N 293.276 -2.309 10 40 CACB O=C1CN(C=C2C(=O)NC(=O)NC2=O)C(=S)N1 5566553 WFEZAQPVGBVPPM-UHFFFAOYSA-N 254.227 -2.047 10 40 CACB O=C1NC(=O)C(=CN2CCC[C@@H]2C(=O)O)C(=O)N1 12173324 IFLMOVONCRBDRZ-ZCFIWIBFSA-N 253.214 -1.215 10 40 CACB CC(CO)(CO)NC=C1C(=O)NC(=S)NC1=O 5686041 LNHPUBWCZOFPGT-UHFFFAOYSA-N 259.287 -2.266 10 40 CACB O=C1NC(=S)NC(=O)C1=CNCCN1CCNCC1 100783090 PVVOSDFVRPCCTH-UHFFFAOYSA-N 283.357 -2.104 10 40 CACB [N-]=[N+]=N[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O 230402126 MRUKYOQQKHNMFI-YTQLPXDHSA-N 269.217 -1.534 10 40 CACB CCN1C(=O)/C(=C\NN2CCOCC2)C(=O)NC1=S 19949895 NXPSPZSEGWGKJZ-FPLPWBNLSA-N 284.341 -1.030 10 40 CACB O=C1NC(=S)NC(=O)C1=CNCCN1CCOCC1 100796511 FXXQKUPITHSJQU-UHFFFAOYSA-N 284.341 -1.677 10 40 CACB C[C@H](O)[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)O 20411257 UHALAISALPCEAD-CAHLUQPWSA-N 285.256 -1.656 10 40 CACB biogenic C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C1NNC(=S)NN1 5354844 AWXNSOFCXAIZMQ-QTBDOELSSA-N 252.296 -3.737 10 40 CACB O=C1CSC(=S)N1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5566544 NFKGLYGSSCNSQN-CDGOZMSNSA-N 265.312 -1.714 10 40 CACB O=C(O)C[C@H](NC=C1C(=O)NC(=O)NC1=O)C(=O)O 20573455 GKHSWPTVBFTDBW-BYPYZUCNSA-N 271.185 -2.246 10 40 CACB CN1C(=O)NC(=O)/C(=C/N[C@H](CC(=O)O)C(=O)O)C1=O 20572457 LMFBVBCAQDSNMM-CLBPYYFESA-N 285.212 -1.904 10 40 CACB Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O 34405558 JEIPQKWFUIEONT-LKHWLPBLSA-N 283.244 -1.225 10 40 CACB O=C1NC(=S)N(C2CC2)C(=O)/C1=C\NCCO 101068625 FQUYRASCCCYHOH-ALCCZGGFSA-N 255.299 -1.142 10 40 CACB [N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H]1O 11582470 AWEWMNDSGXRWGS-NRFSWKIWSA-N 287.207 -1.395 10 40 CACB N=C(NC=C1C(=O)NC(=S)NC1=O)N[N+](=O)[O-] 3067023 MUUDOKNLQAVCAN-UHFFFAOYSA-N 258.219 -2.293 10 40 CACB OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C1NNC(=S)NN1 4018034 OOOJWEASRKBWBV-QTBDOELSSA-N 268.295 -4.765 10 40 CACB CC1(C)OC(=O)C(=CN[C@@H](CO)C(=O)O)C(=O)O1 100716060 UBOXOUARSSFCQN-LURJTMIESA-N 259.214 -1.259 10 40 CACB OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1NNC(=S)NN1 16102385 OOOJWEASRKBWBV-QMKXCQHVSA-N 268.295 -4.765 10 40 CACB Nc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 2046841 MIAKOEWBCMPCQR-MTVMDMGHSA-N 271.269 -1.553 10 40 CACB O=C1CC(=O)N(C=C2C(=O)NC(=O)NC2=O)C(S)=N1 5566550 GAGFZQWYRLNLIT-UHFFFAOYSA-N 282.237 -1.719 10 40 CACB CN1C(=O)C(=CN[C@H]2C=CS(=O)(=O)C2)C(=O)N(C)C1=O 20623610 FMUDAXBWVAOBDL-ZETCQYMHSA-N 299.308 -1.179 10 40 CACB C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1NNC(=S)NN1 16322555 AWXNSOFCXAIZMQ-QMKXCQHVSA-N 252.296 -3.737 10 40 CACB CN1C(=O)C(=CN[C@@H](CC(N)=O)C(=O)O)C(=O)N(C)C1=O 20477624 MDALRBMUZLXSTA-LURJTMIESA-N 298.255 -2.161 10 40 CACB NC(=O)c1c(/N=N/c2no[n+]([O-])c2C(N)=O)no[n+]1[O-] 13372535 LXKQWFLHPIILID-MDZDMXLPSA-N 284.148 -2.457 10 40 CACB CN1C(=O)NC(=O)/C(=C\NCCN2CCNCC2)C1=O 19950262 HMGKBGNUISPCKA-CMDGGOBGSA-N 281.316 -1.927 10 40 CACB CN1C(=O)C(=CNC(C)(CO)CO)C(=O)N(C)C1=S 5686042 KWYABFKFTUIOHU-UHFFFAOYSA-N 287.341 -1.582 10 40 CACB Nc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 33358901 MIAKOEWBCMPCQR-KZZRWZIVSA-N 271.269 -1.553 10 40 CACB in-vitro [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 4521170 MRUKYOQQKHNMFI-MLQRGLMKSA-N 269.217 -1.534 10 40 CACB C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C1NNC(=S)NN1 5354706 AWXNSOFCXAIZMQ-FCAWWPLPSA-N 252.296 -3.737 10 40 CACB CN(C)CCN/C=C1\C(=O)NC(=S)N(C)C1=O 19994883 LYVYQYUAYHGLNA-VOTSOKGWSA-N 256.331 -1.105 10 40 CACB O=C1NC(=S)NC(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 20622632 PRTOHWBHOZEVER-RXMQYKEDSA-N 287.322 -1.699 10 40 CACB C[C@@H](O)[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)O 20411255 UHALAISALPCEAD-IYSWYEEDSA-N 285.256 -1.656 10 40 CACB biogenic CC(C)(CNC=C1C(=O)NC(=O)NC1=O)N1CCOCC1 25436554 KIOGWDWQDUJEET-UHFFFAOYSA-N 296.327 -1.063 10 40 CACB COC(=O)CNC=C1C(=O)N(C)C(=O)N(C)C1=O 39404047 FQNPLHFWRSBFGM-UHFFFAOYSA-N 255.230 -1.317 10 40 CACB [N-]=[N+]=N[C@@H]1[C@H](CO)O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O 4159250 AWEWMNDSGXRWGS-FJDLHZNMSA-N 287.207 -1.395 10 40 CACB CN1C(=O)C(=CN[C@H](CC(N)=O)C(=O)O)C(=O)N(C)C1=O 20477627 MDALRBMUZLXSTA-ZCFIWIBFSA-N 298.255 -2.161 10 40 CACB CN1C(=O)C(=CNN2CCOCC2)C(=O)N(C)C1=S 5982158 PDKUGGAKMTZONH-UHFFFAOYSA-N 284.341 -1.078 10 40 CACB [N-]=[N+]=C1C(=O)NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[C@H]12)O3 4802722 GQLWHQCAGAAEES-PQCXHMBBSA-N 254.202 -1.959 10 40 CACB CN1C(=O)C(=CNCCC(=O)O)C(=O)N(C)C1=O 19691280 IIKUKXRSCQVSMF-UHFFFAOYSA-N 255.230 -1.015 10 40 CACB [N-]=[N+]=C1C(=O)NC(=O)N2[C@H]3C[C@H](O)[C@H](CO[C@H]12)O3 103868423 GQLWHQCAGAAEES-PDNLFSCWSA-N 254.202 -1.959 10 40 CACB [N-]=[N+]=N[C@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 4521172 MRUKYOQQKHNMFI-ZAKLUEHWSA-N 269.217 -1.534 10 40 CACB [N-]=[N+]=NCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 145875367 AFNOHTDETQTADW-RHROMQPHSA-N 262.222 -2.787 10 40 CACB in-vitro [N-]=[N+]=NCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 102212104 AFNOHTDETQTADW-PNAXYBNRSA-N 262.222 -2.787 10 40 CACB Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O 96347506 JEIPQKWFUIEONT-AYHNYZOXSA-N 283.244 -1.225 10 40 CACB O=C1NC(=S)NC(=O)C1=CNCCc1cnc[nH]1 19899370 OZWPBKWKXUCIEH-UHFFFAOYSA-N 265.298 -1.043 10 40 CACB Nc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 3870959 MIAKOEWBCMPCQR-VSSNEEPJSA-N 271.269 -1.553 10 40 CACB Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 5161895 MIAKOEWBCMPCQR-GCHJQGSQSA-N 271.269 -1.553 10 40 CACB in-vitro [N-]=[N+]=NCC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 102212101 AFNOHTDETQTADW-LRLCYJNCSA-N 262.222 -2.787 10 40 CACB CC(=O)C(=O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O 48056554 JTPRLNHAKSDJJX-DADVEIPYSA-N 260.242 -1.835 10 40 CACB C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C1NNC(=S)NN1 248240063 AWXNSOFCXAIZMQ-KLVWXMOXSA-N 252.296 -3.737 10 40 CACB [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O 17261182 MRUKYOQQKHNMFI-APTPUMFKSA-N 269.217 -1.534 10 40 CACB CN1C(=O)/C(=C/NCCN2CCOCC2)C(=O)NC1=S 20023343 RXRRTKFFJDFWMZ-CMDGGOBGSA-N 298.368 -1.335 10 40 CACB [N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O 170591406 AWEWMNDSGXRWGS-UNGCPHIMSA-N 287.207 -1.395 10 40 CACB [N-]=[N+]=N[C@H]1[C@@H](CO)O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O 170591404 AWEWMNDSGXRWGS-FUYZFFOTSA-N 287.207 -1.395 10 40 CACB O=C1CSC(=S)N1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5566546 NFKGLYGSSCNSQN-HTPUFBNKSA-N 265.312 -1.714 10 40 CACB O=C1NC(=O)C(=CN2CCC[C@H]2C(=O)O)C(=O)N1 12173319 IFLMOVONCRBDRZ-LURJTMIESA-N 253.214 -1.215 10 40 CACB O=C1NC(=O)C(O)(c2ccc(O)c(O)c2O)C(=O)N1 9355679 PUUCWJWIWLTSDK-UHFFFAOYSA-N 268.181 -1.643 10 40 CACB CC1(C)OC(=O)C(=CN[C@H](CO)C(=O)O)C(=O)O1 100716062 UBOXOUARSSFCQN-ZCFIWIBFSA-N 259.214 -1.259 10 40 CACB CN1C(=O)/C(=C/NCCN2CCNCC2)C(=O)NC1=S 19948918 YIKZUTVYZRTQAY-CMDGGOBGSA-N 297.384 -1.762 10 40 CACB Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 33358902 MIAKOEWBCMPCQR-LDMBFOFVSA-N 271.269 -1.553 10 40 CACB in-vitro [N-]=[N+]=NCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 97978457 AFNOHTDETQTADW-BOSCHMPASA-N 262.222 -2.787 10 40 CACB [N-]=[N+]=NCC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 102212099 AFNOHTDETQTADW-BIAPBZAGSA-N 262.222 -2.787 10 40 CACB [N-]=[N+]=N[C@@]1(CO)O[C@H](n2ccc(=N)nc2O)[C@H](O)[C@H]1O 669678940 ODLGMSQBFONGNG-JAKMQLQISA-N 284.232 -1.682 10 40 CACB [N-]=[N+]=N[C@H]1[C@@H](CO)O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H]1O 170591408 AWEWMNDSGXRWGS-LKXGYXEUSA-N 287.207 -1.395 10 40 CACB Nc1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 1857524250 ZARKEMJKQOXOSQ-RWHSBRQSSA-N 285.252 -1.460 10 40 CACB O=C(O)CNC(=O)CN/C=C1\SC(=S)NC1=O 618254662 GHQYXGHKRTYMNQ-RJRFIUFISA-N 275.311 -1.234 10 40 CACB C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C1NNC(=S)NN1 248240066 AWXNSOFCXAIZMQ-NEEWWZBLSA-N 252.296 -3.737 10 40 CACB O=C1NC(=O)C(=CNCCN2CCOCC2)C(=O)N1 100795173 CFSFHHBHTFJPAS-UHFFFAOYSA-N 268.273 -1.842 10 40 CACB CN1C(=O)NC(=O)/C(=C/N[C@@H](CC(=O)O)C(=O)O)C1=O 20572456 LMFBVBCAQDSNMM-XUELKZDXSA-N 285.212 -1.904 10 40 CACB Nc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 44960170 MIAKOEWBCMPCQR-RNWYCLNJSA-N 271.269 -1.553 10 40 CACB in-vitro N=[N+]=N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO 38322195 KKYLEIDAAWLNSK-GKROBHDKSA-O 254.226 -1.265 10 40 CACB C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C1NNC(=S)NN1 5357624 AWXNSOFCXAIZMQ-STGXQOJASA-N 252.296 -3.737 10 40 CACB CN1C(=O)C(=CNCC(=O)NCC(=O)O)C(=O)N(C)C1=O 19797608 QGMZCVWJYJDLEG-UHFFFAOYSA-N 298.255 -2.289 10 40 CACB O=C1CSC(=S)N1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5566545 NFKGLYGSSCNSQN-UISOVIGQSA-N 265.312 -1.714 10 40 CACB CC(=O)C(=[N+]=[N-])C(=O)OCCOC(=O)C(=[N+]=[N-])C(C)=O 5940582 FWXLBCRSFSGVJA-UHFFFAOYSA-N 282.212 -1.408 10 40 CACB O=C1NC(=S)NC(=O)C1=CNCCCN1CCOCC1 20438545 XFKFUFUNPRBTSZ-UHFFFAOYSA-N 298.368 -1.287 10 40 CACB CN1C(=O)C(=CNN2CCOCC2)C(=O)N(C)C1=O 4837385 YQDFCHQSSVBFGK-UHFFFAOYSA-N 268.273 -1.243 10 40 CACB O=C1CSC(=S)N1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5566543 NFKGLYGSSCNSQN-HJEFZAFNSA-N 265.312 -1.714 10 40 CACB [N-]=[N+]=N[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O 4521171 MRUKYOQQKHNMFI-JPCMASIJSA-N 269.217 -1.534 10 40 CACB O=C(O)CNC(=O)CNC=C1C(=O)NC(=O)NC1=O 20567605 KVWNGJIDJMWBRI-UHFFFAOYSA-N 270.201 -2.973 10 40 CACB [N-]=[N+]=C1C(=O)NC(=O)N2[C@H]3C[C@@H](O)[C@H](CO[C@H]12)O3 103868428 GQLWHQCAGAAEES-GUMKFJOWSA-N 254.202 -1.959 10 40 CACB Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 104841809 MIAKOEWBCMPCQR-CSYMLDBXSA-N 271.269 -1.553 10 40 CACB in-vitro Cn1c(=O)c2c(ncn2C2C(=O)NNC2=O)n(C)c1=O 1568842 KMCLMKCBCBBADH-UHFFFAOYSA-N 278.228 -2.864 10 40 CACB [N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O 4023374 AWEWMNDSGXRWGS-UAKXSSHOSA-N 287.207 -1.395 10 40 CACB biogenic Nc1ccc(O[C@H]2O[C](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 1560408722 FIBWSPCERZHKJK-RHYQMDGZSA-N 270.261 -1.389 10 40 CACB CN(C)CCCNC=C1C(=O)NC(=S)NC1=O 100792911 CQONRRYYBQFBDK-UHFFFAOYSA-N 256.331 -1.058 10 40 CACB CN1C(=O)C(=CN[C@@H]2C=CS(=O)(=O)C2)C(=O)N(C)C1=O 20623613 FMUDAXBWVAOBDL-SSDOTTSWSA-N 299.308 -1.179 10 40 CACB [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O 4521169 MRUKYOQQKHNMFI-IHBLQFBFSA-N 269.217 -1.534 10 40 CACB Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 5420865 MIAKOEWBCMPCQR-RMPHRYRLSA-N 271.269 -1.553 10 40 CACB in-vivo CN1C(=O)N=C(O)/C(=C/NCCN2CCNCC2)C1=O 102484250 HMGKBGNUISPCKA-HJWRWDBZSA-N 281.316 -1.086 10 40 CACB O=[N+]([O-])c1nonc1/N=[N+](\[O-])C(CO)(CO)[N+](=O)[O-] 44932678 LDGGBYKNOIFOHZ-POHAHGRESA-N 278.137 -1.471 10 40 CACB