smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@]1(O)Cc2oc3c(C(=O)O)c(O)c(O)cc3c(=O)c2CO1 2356574985 WHDZYZDPVJODPJ-AWEZNQCLSA-N 308.242 0.684 10 1 DCCF COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C1(N)CCCC1 96937349 ARPLKCSGNIAIRJ-NSHDSACASA-N 322.361 0.570 10 1 DCCF O=C1Oc2c(O)c(O)cc3c2[C@@H]2C1=CC(O)=C(O)[C@H]2OC3=O 238788532 ATJXMQHAMYVHRX-CPCISQLKSA-N 304.210 0.907 10 1 DCCF O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(O)c(O)c1C2=O 169351073 ISMBJFBFEIOUNS-UHFFFAOYSA-N 316.221 0.983 10 1 DCCF O=C(c1cc(O)c(O)c(O)c1)[C@@H](O)Cc1c(O)cc(O)cc1O 2356752670 IGYHNSIJKLIOAA-ZDUSSCGKSA-N 322.269 0.707 10 1 DCCF C[C@H](O)Cc1oc2cc(O)c(O)c(C(=O)O)c2c(=O)c1CO 2356325900 RCILMCJAJJRWTI-YFKPBYRVSA-N 310.258 0.318 10 1 DCCF C[C@@H]1N=C2C(=O)c3[nH]cc4c3C3=C2[C@H](CCN3[C@H](C(=O)O)C4)N1 138628937 YACFOKICWZXWEO-XVYDVKMFSA-N 312.329 0.396 10 1 DCCF CN1C=CN(C)C1=CC=c1ccc(=CN=NC2=NCCN2)cc1 377466637 MZKXAAYGFMTPDX-UHFFFAOYSA-N 308.389 0.806 10 1 DCCF O=C(N[C@@H](CO)Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1 2356510729 JPUUOWQPTZNERI-LLVKDONJSA-N 319.313 0.842 10 1 DCCF Oc1ccccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@H]1O 2356367514 AJVWHRNSQYVLON-OWYFMNJBSA-N 317.345 0.404 10 1 DCCF COc1nc(OC)c2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c2n1 45336766 BZHQJJJJEYMNFZ-XLPZGREQSA-N 321.297 0.802 10 1 DCCF CN1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1 13585731 UXEZAVKYQCEZBK-UHFFFAOYSA-N 309.322 0.826 10 1 DCCF [N-]=[N+]=N[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO 6524033 LYWDBOUHROZMIU-RRKCRQDMSA-N 321.215 0.514 10 1 DCCF CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(N)cc1)C(=O)O 169319100 MRAKMZPMOSJIRW-RDBSUJKOSA-N 323.393 0.115 10 1 DCCF Oc1ccccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O 2356419676 ZWNXCAAAINEPSF-OWYFMNJBSA-N 317.345 0.404 10 1 DCCF CC(C)C(=O)NCCNC[C@H](O)COc1ccc(O)c(O)c1 26966281 ISUNQCFDIPDPCF-NSHDSACASA-N 312.366 0.199 10 1 DCCF COC1=C(O)C=C2C(=O)Oc3c(O)c(O)cc4c3[C@@H]2[C@H]1OC4=O 2356412294 MZYHQUZKFHNSRA-NOZJJQNGSA-N 318.237 0.995 10 1 DCCF O=C1C(=O)[C@](O)(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 653786526 NKDAFWKKUGXFSL-HNNXBMFYSA-N 302.238 0.793 10 1 DCCF O=C1c2ccccc2-c2c1c1ncccc1c(=O)n2C[C@H](O)CO 653827957 ZKPOBOLPHJSQAJ-JTQLQIEISA-N 322.320 0.961 10 1 DCCF CC(=O)NS(=O)(=O)c1ccc(/N=N\N2CCOCC2)cc1 101411490 SDBNAWOKRQYNRZ-SQFISAMPSA-N 312.351 0.842 10 1 DCCF Nc1nc(O)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(O)n1 261139873 MWFUNDBPXXFOQD-UHFFFAOYSA-N 310.295 0.533 10 1 DCCF CN(CCO)c1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1 587193050 QUNMFUGPYXIJPN-UHFFFAOYSA-N 300.322 0.736 10 1 DCCF CC(=O)OC[C@H]1C[C@@H](OCc2ccccc2)C(=O)C(=O)[C@H]1O 169725954 LYOKDIHJUORTJT-MCIONIFRSA-N 306.314 0.654 10 1 DCCF O=C1c2c(cc(O)c(O)c2O)O[C@H](c2ccc(O)c(O)c2)[C@H]1O 14436379 ZNBDQMJXQLCTLQ-LSDHHAIUSA-N 320.253 0.892 10 1 DCCF biogenic,in-vitro O=C(CC[C@@H](O)Cc1ccc(O)c(O)c1)OS(=O)(=O)O 95626076 VVUTYASUIRQDDR-MRVPVSSYSA-N 306.292 0.127 10 1 DCCF in-man COc1cccc([C@H]2SC[C@@H](C(=O)O)N2C(=O)CN)c1O 71329113 DHJOUYDHHMTCRY-QPUJVOFHSA-N 312.347 0.387 10 1 DCCF Cc1cc(N)c2c(c1)C(=O)C[C@](C=[N+]=[N-])(CC[C@H](N)C(=O)O)O2 587388446 BVIYNANXGPNWNK-BONVTDFDSA-N 318.333 0.774 10 1 DCCF CCO[P@](=O)(O)[C@H](N[C@@H](CO)C(=O)O)c1ccccc1O 73198520 RCEVIMUPIOPADY-ONGXEEELSA-N 319.250 0.648 10 1 DCCF Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)C=[N+]=N)cc1 26671312 LAOZGFOFZITPRF-LLVKDONJSA-N 308.339 0.554 10 1 DCCF O=S(=O)(c1ccccc1)N1N=Cc2ccc(O)cc2B1O 195047313 AGFJQQIQSKYRFV-UHFFFAOYSA-N 302.120 0.118 10 1 DCCF O=C(c1c(O)cc(O)cc1O)[C@@H](O)[C@@H](O)c1ccc(O)c(O)c1 13396818 YJADOKMJRGAZNX-ZFWWWQNUSA-N 322.269 0.492 10 1 DCCF biogenic COc1ccc(Cn2nnc3c2C(=O)c2cnncc2C3=O)cc1 29123165 ZPZNNDFWFGCXMR-UHFFFAOYSA-N 321.296 0.900 10 1 DCCF CC(=O)C[C@H](O)c1coc2cc(O)c(O)c(C(=O)O)c2c1=O 13328235 HHVDQUSRYNYGQX-ZETCQYMHSA-N 308.242 0.915 10 1 DCCF biogenic COc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933049 ZVURJHGNINILHK-RRKCRQDMSA-N 306.286 0.376 10 1 DCCF COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(O)c1 1857600257 OLZMDDCORPZINI-TZNOJPMFSA-N 310.258 0.671 10 1 DCCF CN(CCO)c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 587193334 ZBYCOUSNFSLGML-UHFFFAOYSA-N 301.306 0.860 10 1 DCCF O=C1c2ccccc2-c2c1c1cccnc1c(=O)n2C[C@H](O)CO 653827915 JUKWPRNCPCKSQL-JTQLQIEISA-N 322.320 0.961 10 1 DCCF NCCNc1ccc2c3c(nn2CCN)-c2cnccc2C(=O)c13 27629981 PFBFDSSXICGRGV-UHFFFAOYSA-N 322.372 0.972 10 1 DCCF CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](N=[N+]=[N-])[C@@H]1O 28522586 VBZWFEMCJOZUPI-WCGPTHBMSA-N 322.354 0.709 10 1 DCCF CCC[C@@]1(O)O[C@@](O)(CCC(=O)OC)C(C(=O)OC)=C1C 1772572004 LZPNQTBLUBOBIA-KGLIPLIRSA-N 302.323 0.637 10 1 DCCF O=C1c2cc(O)c(O)cc2[C@H]2c3ccc(O)c(O)c3OC[C@]12O 13604099 CJQIKSGVPXOGJF-MLGOLLRUSA-N 316.265 0.961 10 1 DCCF Oc1ccc([C@H](O)[C@@H](O)[C@@H](O)c2ccc(O)c(O)c2)c(O)c1 204895032 WQBLQOORXZOQEE-KKUMJFAQSA-N 308.286 0.637 10 1 DCCF O=C(c1ccc(O)cc1O)[C@@H](O)[C@@H](O)c1ccc(O)c(O)c1 204897756 MAUSHAULMFNBKA-ZFWWWQNUSA-N 306.270 0.786 10 1 DCCF CO[C@@H]1C[C@H]2O[C@H](C)C(=O)c3c(O)c(O)c(C(N)=O)c(c32)O1 2356716226 HGXIVGMAXRFBFN-PBXRRBTRSA-N 309.274 0.594 10 1 DCCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1CC(O)=C[C@@H](O)[C@H]1O 2356551151 SHRMTKTUPUSTHH-UMVBOHGHSA-N 308.286 0.590 10 1 DCCF CC(=O)N[C@H](COC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O 13796820 JOZXHECUCJBVPP-RXNUUUNCSA-N 309.274 0.244 10 1 DCCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3c(N)ncnc3[nH]2)c1 586949099 ZCGWOCQYSBDWFF-UHFFFAOYSA-N 320.334 0.679 10 1 DCCF CCC[C@]1(O)O[C@](O)(CCC(=O)OC)C(C(=O)OC)=C1C 1772572005 LZPNQTBLUBOBIA-UONOGXRCSA-N 302.323 0.637 10 1 DCCF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C(=O)[C@@H](O)C1=O 587481206 MVBKASILXQLITN-BZNIZROVSA-N 318.281 0.131 10 1 DCCF OC[C@]1(O)COc2c(ccc(O)c2O)-c2cc(O)c(O)cc2C1 15266299 ZHUNRLGVXJYXBD-INIZCTEOSA-N 320.297 0.834 10 1 DCCF biogenic CCNc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933214 OXETYHKSTWHFLK-XLPZGREQSA-N 319.329 0.799 10 1 DCCF CO[C@@H]1C[C@H]2O[C@@H](C)C(=O)c3c(O)c(O)c(C(N)=O)c(c32)O1 2356716225 HGXIVGMAXRFBFN-JKUQZMGJSA-N 309.274 0.594 10 1 DCCF O=C(c1ccc(O)c(O)c1)[C@@]1(O)Oc2cc(O)cc(O)c2C1=O 13481731 UYFQPTAFLCOYSM-OAHLLOKOSA-N 318.237 0.656 10 1 DCCF biogenic CC(C)NC(=O)NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O 2356287745 PKPYERGFXOKKHI-SNPRPXQTSA-N 323.393 0.318 10 1 DCCF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)C(=O)[C@H](O)C2=O 587531482 GPNBTXDVLPWCRX-SJCJKPOMSA-N 314.293 0.351 10 1 DCCF COc1cc(O)c2c(c1O)C(=O)[C@@H]1C[C@@](C)(O)OC[C@@H]1C2=O 105563612 QAZUIAWXSOSLDF-NVZATHNXSA-N 308.286 0.847 10 1 DCCF Oc1ccc([C@H](O)[C@H](O)[C@@H](O)c2ccc(O)c(O)c2)c(O)c1 2356399477 WQBLQOORXZOQEE-SOUVJXGZSA-N 308.286 0.637 10 1 DCCF CC(=O)OC[C@@H]1C[C@H](OCc2ccccc2)C(=O)C(=O)[C@H]1O 169725959 LYOKDIHJUORTJT-IHRRRGAJSA-N 306.314 0.654 10 1 DCCF Oc1ccccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@@H]1O 2356367513 AJVWHRNSQYVLON-LJIZCISZSA-N 317.345 0.404 10 1 DCCF C[C@@H]1O[C@@H](CC(=O)O)C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@]12O 5752305 IRFITFGOKXSNHV-GRJBMBSXSA-N 320.297 0.771 10 1 DCCF in-vitro C[n+]1nn(Cc2ccccn2)c2c1C(=O)c1ccccc1C2=O 66167043 CEPHZXDKDYEJBM-UHFFFAOYSA-N 305.317 0.926 10 1 DCCF CC1(C)NC(N)=NC(=N)N1OCCCOc1ccc(N)cc1 45167425 RNGUDNPGGIBCPX-UHFFFAOYSA-N 306.370 0.860 10 1 DCCF Nc1nc(O)c(/N=N\c2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1 18113633 MWFUNDBPXXFOQD-NXVVXOECSA-N 310.295 0.121 10 1 DCCF [N-]=[N+]=C(C(=O)CN1CCCC1=O)S(=O)(=O)c1ccccc1 5836997 GMKSEPSFZTUICR-UHFFFAOYSA-N 307.331 0.280 10 1 DCCF CC(=O)OC[C@@H]1C[C@@H](OCc2ccccc2)C(=O)C(=O)[C@@H]1O 169725951 LYOKDIHJUORTJT-BFHYXJOUSA-N 306.314 0.654 10 1 DCCF C[C@H]1O[C@H](CC(=O)O)C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@]21O 14612160 IRFITFGOKXSNHV-MCXWDIMMSA-N 320.297 0.771 10 1 DCCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1CC(O)=C[C@H](O)[C@@H]1O 2356551148 SHRMTKTUPUSTHH-GUTXKFCHSA-N 308.286 0.590 10 1 DCCF CC(C)OC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C(C)(C)N 43172122 VATAFUSXXCWSTL-NSHDSACASA-N 324.377 0.814 10 1 DCCF CC1CCN(N=Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)CC1 253862411 DGIMUZCEBVCVEW-UHFFFAOYSA-N 305.342 0.691 10 1 DCCF CC(CO)(CO)NCc1cc2c(o1)C(=O)c1ccccc1C2=O 34532495 MZXFNMYZCIRNOH-UHFFFAOYSA-N 315.325 0.888 10 1 DCCF CN1CCN(c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)CC1 49053060 TYWASAYOFLJENF-UHFFFAOYSA-N 321.293 0.808 10 1 DCCF O=C1c2ccccc2C(=O)c2oc(CNC[C@@H](O)CO)cc21 38818187 HQQXCEOROSLGAX-SECBINFHSA-N 301.298 0.498 10 1 DCCF COc1cccc([C@@H]2SC[C@@H](C(=O)O)N2C(=O)CN)c1O 71329114 DHJOUYDHHMTCRY-UFBFGSQYSA-N 312.347 0.387 10 1 DCCF C[C@H]1O[C@@H](CC(=O)O)C[C@H]2C(=O)c3cccc(O)c3C(=O)[C@]12O 5736087 IRFITFGOKXSNHV-ODBOWNMKSA-N 320.297 0.771 10 1 DCCF in-vitro O=C1c2cc(O)cc(O)c2O[C@H](O)[C@@H]1c1cc(O)c(O)c(O)c1 2356424554 VTQWLOFZFQPZQU-ABAIWWIYSA-N 320.253 0.892 10 1 DCCF O=[N+]([O-])c1ccc(ON=[N+]([O-])N2CCNCC2)c([N+](=O)[O-])c1 195474897 DXSNYOVMDGRJRI-UHFFFAOYSA-N 312.242 0.580 10 1 DCCF C[C@H]1O[C@@H](CC(=O)O)C[C@@]23O[C@@]12C(=O)c1c(O)cccc1C3=O 14612165 SVGOJJZXRJJDLY-VVZYVTSVSA-N 318.281 0.931 10 1 DCCF CCOC(=O)[C@H]1Cc2c(oc(=O)c3cc(O)c(O)c(O)c23)C1=O 103289850 HJXJFWMRDBPCQA-ZETCQYMHSA-N 320.253 0.828 10 1 DCCF COC(=O)[C@@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(O)c1 1857600256 OLZMDDCORPZINI-JOAKQRRISA-N 310.258 0.671 10 1 DCCF CN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1 27657111 HDGPQRZCYXESNF-UHFFFAOYSA-N 301.398 0.775 10 1 DCCF CCOC(=O)[C@H]1C(=O)NC(N)=N[C@@H]1c1ccc(N(C)C)cc1 169353618 SSZIYIRCDSZWFP-VXGBXAGGSA-N 304.350 0.418 10 1 DCCF COc1cc(O)c2c(c1O)C(=O)[C@@H]1C[C@](C)(O)OC[C@H]1C2=O 104945640 QAZUIAWXSOSLDF-PDDYSYKVSA-N 308.286 0.847 10 1 DCCF CC(=O)N[C@@H](COC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O 13796816 JOZXHECUCJBVPP-GFAPAMAISA-N 309.274 0.244 10 1 DCCF CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@H]1O 2356287743 PKPYERGFXOKKHI-AEGPPILISA-N 323.393 0.318 10 1 DCCF O=C1Cc2c(O)cc(O)cc2O[C@]1(O)c1cc(O)c(O)c(O)c1 2356488421 LXRLFNXKHOXBIJ-OAHLLOKOSA-N 320.253 0.564 10 1 DCCF CC(C)C(=O)NCCNC[C@@H](O)COc1ccc(O)c(O)c1 26966271 ISUNQCFDIPDPCF-LLVKDONJSA-N 312.366 0.199 10 1 DCCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1CC(O)=C[C@H](O)[C@H]1O 2356551149 SHRMTKTUPUSTHH-GZBFAFLISA-N 308.286 0.590 10 1 DCCF O=C(O)Cn1c(=O)c(-c2ccc(O)c(O)c2)nc2cccnc21 1772653112 CQBRDKLVIXDRNQ-UHFFFAOYSA-N 313.269 0.954 10 1 DCCF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C(=O)[C@H](O)C1=O 587481208 MVBKASILXQLITN-MEDUHNTESA-N 318.281 0.131 10 1 DCCF O=C1c2ccccc2-c2c1c1ccncc1c(=O)n2C[C@H](O)CO 653827935 QPBAKXJJCYDZRW-JTQLQIEISA-N 322.320 0.961 10 1 DCCF NCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1 13763972 OCKKHIPTLJMBIB-UHFFFAOYSA-N 309.410 0.865 10 1 DCCF C[C@@H]1N=C2C(=O)c3[nH]cc4c3C3=C2[C@@H](CCN3[C@@H](C(=O)O)C4)N1 2356626431 YACFOKICWZXWEO-NBEYISGCSA-N 312.329 0.396 10 1 DCCF CCOC(=O)Cc1c2c3c(cc(O)c(O)c3oc1=O)C(=O)OC2 1911584750 OACIWCBJCFMEJI-UHFFFAOYSA-N 320.253 0.980 10 1 DCCF Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2O 4096944 ZEACOKJOQLAYTD-ILXRZTDVSA-N 322.269 0.743 10 1 DCCF in-vitro O=C(c1ccc(O)c(O)c1)[C@]1(O)Oc2cc(O)cc(O)c2C1=O 13481732 UYFQPTAFLCOYSM-HNNXBMFYSA-N 318.237 0.656 10 1 DCCF biogenic CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2O)[C@@H]1O 2356831385 JOQBRRJOEBRZSS-NRKLIOEPSA-N 322.405 0.677 10 1 DCCF OC[C@@]1(O)COc2c(ccc(O)c2O)-c2cc(O)c(O)cc2C1 15266296 ZHUNRLGVXJYXBD-MRXNPFEDSA-N 320.297 0.834 10 1 DCCF biogenic CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC(=N)NC2=N1 473136625 SZHGUDJEVVBVHZ-GFCCVEGCSA-N 313.365 0.267 10 1 DCCF COP(=O)(OC)C(=[N+]=[N-])c1ccc2c(O)nc(O)nc2n1 587562478 BNPWVFYDTFHFAT-UHFFFAOYSA-N 311.194 0.898 10 1 DCCF COC1=C(O)C=C2C(=O)Oc3c(O)c(O)cc4c3[C@H]2[C@@H]1OC4=O 238785629 MZYHQUZKFHNSRA-ZANVPECISA-N 318.237 0.995 10 1 DCCF CCOc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933050 UFBJDINUYPKQGQ-XLPZGREQSA-N 320.313 0.766 10 1 DCCF COC(=O)Cc1c2c3c(cc(O)c(O)c3oc1=O)C(=O)OC2 14654005 ANFPZVLMCDTRDI-UHFFFAOYSA-N 306.226 0.590 10 1 DCCF biogenic,in-vitro C=CCOc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 5852715 ACKOHGOWRADBCU-FXBDTBDDSA-N 309.282 0.060 10 1 DCCF COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(O)[C@H](O)C[C@H]1C2=O 2356615703 LTGSEZGUXURGDR-RGHRCZHWSA-N 306.314 0.918 10 1 DCCF O=C1[C@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 16052182 AWMNMVKFFWMAAM-UKRRQHHQSA-N 320.253 0.951 10 1 DCCF O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)=C[C@@H](O)[C@H]1O 238740793 SHRMTKTUPUSTHH-GDDAOPKQSA-N 308.286 0.590 10 1 DCCF [N-]=[N+]=N[C@H]1C[C@H]2O[C@@H]1CO[C@H]1NC(=O)C(Br)=CN12 29553446 ZLDDWASOIZUNBF-SZACMFPPSA-N 316.115 0.762 10 1 DCCF Cn1c(=O)c2c(nc(/N=N/Cc3ccco3)n2C)n(C)c1=O 169689664 AUGSLBXLOLDTMH-JQIJEIRASA-N 302.294 0.848 10 1 DCCF O=C1c2c(O)cc(O)cc2C(=O)c2c(O)c(CO)cc(O)c21 14491985 YBHALPZYHHGUND-UHFFFAOYSA-N 302.238 0.777 10 1 DCCF biogenic Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)C=[N+]=N)cc1 26671316 LAOZGFOFZITPRF-NSHDSACASA-N 308.339 0.554 10 1 DCCF CC(=O)CC(=O)[C@@H]1COc2cc(O)c(O)c(C(=O)O)c2C1=O 155572694 ZBIXGZCXRZXFSW-LURJTMIESA-N 308.242 0.536 10 1 DCCF CC(=O)OC[C@H]1C[C@H](OCc2ccccc2)C(=O)C(=O)[C@H]1O 169725960 LYOKDIHJUORTJT-RDBSUJKOSA-N 306.314 0.654 10 1 DCCF O=C1c2c(cc(O)c(O)c2O)O[C@@H](c2ccc(O)c(O)c2)[C@H]1O 14436381 ZNBDQMJXQLCTLQ-GJZGRUSLSA-N 320.253 0.892 10 1 DCCF biogenic,in-vitro Oc1ccc([C@H](O)[C@H](O)[C@H](O)c2ccc(O)c(O)c2)c(O)c1 2356399476 WQBLQOORXZOQEE-QLFBSQMISA-N 308.286 0.637 10 1 DCCF Cc1cc(N)c2c(c1)C(=O)C[C@@](C=[N+]=[N-])(CC[C@H](N)C(=O)O)O2 587388453 BVIYNANXGPNWNK-ZUZCIYMTSA-N 318.333 0.774 10 1 DCCF O=C(c1c(O)cc(O)cc1O)[C@@H](O)[C@H](O)c1ccc(O)c(O)c1 13396828 YJADOKMJRGAZNX-HIFRSBDPSA-N 322.269 0.492 10 1 DCCF biogenic CN1CCN(Cc2ccc3c(c2)C(=O)c2nccnc2C3=O)CC1 28238959 XNMDUPXJVQZMMF-UHFFFAOYSA-N 322.368 0.999 10 1 DCCF CC(=O)Cc1oc2cc(O)c(O)c(C(=O)O)c2c(=O)c1CO 238783155 JZQXVIYPWRDSNC-UHFFFAOYSA-N 308.242 0.526 10 1 DCCF C[C@H]1O[C@H](CCO)C[C@]23O[C@]12C(=O)c1c(O)cccc1C3=O 238782393 VUCSGPSHJHKCFN-HWEUEPGHSA-N 304.298 0.839 10 1 DCCF O=C(NN1Cc2ccc(O)c(O)c2C1=O)c1cccc(O)c1O 28966947 YEHMHSIIFBIGJX-UHFFFAOYSA-N 316.269 0.810 10 1 DCCF O=C1CC[C@H](Cc2cc(O)c(O)c(OS(=O)(=O)O)c2)O1 95626090 OMISYDASOKPVDK-SSDOTTSWSA-N 304.276 0.528 10 1 DCCF in-man CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2O)[C@H]1O 2356831384 JOQBRRJOEBRZSS-HMDCTGQHSA-N 322.405 0.677 10 1 DCCF CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@@H]1c1ccc(N(C)C)cc1 169353617 SSZIYIRCDSZWFP-NWDGAFQWSA-N 304.350 0.418 10 1 DCCF NC1=CN2c3ccccc3N(CC(=O)N3CCOCC3)[C@@H]2C=C1 102921980 IXPFODOGPITSNL-MRXNPFEDSA-N 312.373 0.868 10 1 DCCF CCOC(=O)[C@@H]1Cc2c(oc(=O)c3cc(O)c(O)c(O)c23)C1=O 103289848 HJXJFWMRDBPCQA-SSDOTTSWSA-N 320.253 0.828 10 1 DCCF COc1cc(O)c2c(c1O)C(=O)[C@@H]1C[C@@](C)(O)OC[C@H]1C2=O 18045243 QAZUIAWXSOSLDF-YRRYFFEDSA-N 308.286 0.847 10 1 DCCF biogenic COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(O)[C@@H](O)C[C@@H]1C2=O 2356615701 LTGSEZGUXURGDR-AYDPJOLZSA-N 306.314 0.918 10 1 DCCF CS(=O)(=O)c1ccc2[nH]c(C=[N+]=[N-])c(C[C@H](N)C(=O)O)c2c1 587650188 GXVRYHHMXNPETI-JTQLQIEISA-N 322.346 0.175 10 1 DCCF N[C@H](CCCCNC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O 2356867738 WVFMZTORJFNZPK-LLVKDONJSA-N 308.334 0.809 10 1 DCCF CSC[C@H](N/C=C1\C(=O)NN=C1c1ccccc1)C(=O)O 72179100 QKNACGMVXBFDOU-BRNRAETOSA-N 305.359 0.810 10 1 DCCF COCCOCCOCCOC(=O)c1cc(O)c(O)c(O)c1 6483016 GWXKKYPFWUBMSA-UHFFFAOYSA-N 316.306 0.640 10 1 DCCF O=C(O)CC[C@@H](NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O 2356850563 PRCRWIWEDONYKC-SECBINFHSA-N 309.274 0.545 10 1 DCCF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@H]1O)C1CC1 2356286807 AFYVFMWHQYGAJQ-AEGPPILISA-N 306.362 0.136 10 1 DCCF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@H]1O)C1CC1 2356286816 AFYVFMWHQYGAJQ-VHDGCEQUSA-N 306.362 0.136 10 1 DCCF O=C1CS[C@@H](c2ccccc2O)N1CCN1CCNCC1 103197060 YXDOXOLOEKVGOQ-HNNXBMFYSA-N 307.419 0.871 10 1 DCCF Oc1ccc([C@@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@H]2O)cc1O 15271342 PONGJRZSHJPTOF-OTYXRUKQSA-N 322.269 0.957 10 1 DCCF biogenic COc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](CO)O1 72118912 JOLBOHJOLVOIKK-VQVTYTSYSA-N 306.286 0.376 10 1 DCCF Cc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)O)c(O)ccc12 1856863 KQDROOGGISNURM-SDBXPKJASA-N 307.302 0.731 10 1 DCCF COC1=C(O)C=C2C(=O)Oc3c(O)c(O)cc4c3[C@@H]2[C@@H]1OC4=O 2356412295 MZYHQUZKFHNSRA-RNCFNFMXSA-N 318.237 0.995 10 1 DCCF CC(=O)OC[C@H]1C[C@H](OCc2ccccc2)C(=O)C(=O)[C@@H]1O 169725958 LYOKDIHJUORTJT-HZSPNIEDSA-N 306.314 0.654 10 1 DCCF C[C@@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)CN(CC(=O)O)C3=O)O1 13896081 BJKOERVLRQSJPG-LDWIPMOCSA-N 321.285 0.457 10 1 DCCF biogenic Cc1cc(=O)oc2c(CN[C@@H](C(=O)O)[C@H](C)O)c(O)ccc12 1856864 KQDROOGGISNURM-ISVAXAHUSA-N 307.302 0.731 10 1 DCCF NS(=O)(=O)Oc1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O 473136975 VVYOQDMLDIYBFX-UHFFFAOYSA-N 319.294 0.750 10 1 DCCF CN(C)c1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933220 CCTYYCYUZBHQTE-XLPZGREQSA-N 319.329 0.433 10 1 DCCF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@@H]1O)C1CC1 2356286810 AFYVFMWHQYGAJQ-QEJZJMRPSA-N 306.362 0.136 10 1 DCCF CNc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933213 SCVNTTLLIRUDGG-RRKCRQDMSA-N 305.302 0.409 10 1 DCCF O=C1c2cnncc2C(=O)c2nc3cc4c(cc3nc21)OCO4 28651712 WOPAKMGWAKJGRN-UHFFFAOYSA-N 306.237 0.924 10 1 DCCF Oc1ccccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@@H]1O 2356419677 ZWNXCAAAINEPSF-QCODTGAPSA-N 317.345 0.404 10 1 DCCF Cc1oc(=O)oc1COC(=O)[C@](C)(N)Cc1ccc(O)c(O)c1 27752703 XFUFBXBDYZQUTB-OAHLLOKOSA-N 323.301 0.956 10 1 DCCF CNc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](CO)O1 72118733 KAHQECZIGCHGRA-VQVTYTSYSA-N 305.302 0.409 10 1 DCCF Cn1c(=O)c2nc(/N=N\c3ccc(N)cc3N)[nH]c2n(C)c1=O 102281288 PFWQLSQPWDMOHC-HNENSFHCSA-N 314.309 0.540 10 1 DCCF O=C(c1cc(O)c(O)c(O)c1)[C@H](O)Cc1c(O)cc(O)cc1O 95919203 IGYHNSIJKLIOAA-CYBMUJFWSA-N 322.269 0.707 10 1 DCCF biogenic,in-vitro CCC[C@@]1(O)O[C@](O)(CCC(=O)OC)C(C(=O)OC)=C1C 1772572007 LZPNQTBLUBOBIA-ZIAGYGMSSA-N 302.323 0.637 10 1 DCCF O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c(CO)c2O 36430821 JJYHRGDWAIFSGA-UHFFFAOYSA-N 302.238 0.777 10 1 DCCF CC(=O)OC[C@@H]1C[C@H](OCc2ccccc2)C(=O)C(=O)[C@@H]1O 169725957 LYOKDIHJUORTJT-MELADBBJSA-N 306.314 0.654 10 1 DCCF Cc1cn(CC(=O)NCc2ccc(N(C)C)cc2)c(=O)[nH]c1=O 61936454 XZRCXFVLJUQRKB-UHFFFAOYSA-N 316.361 0.227 10 3 DCCF COC1=C(O)C=C2C(=O)Oc3c(O)c(O)cc4c3[C@H]2[C@H]1OC4=O 2356412296 MZYHQUZKFHNSRA-TVQRCGJNSA-N 318.237 0.995 10 1 DCCF O=C(COC(=O)/C=C/c1ccc(O)c(O)c1)NN1CCOCC1 58583763 CNVHPHVKHUZTSA-DUXPYHPUSA-N 322.317 0.018 10 1 DCCF O=C1CS[C@H](c2ccccc2O)N1CCN1CCNCC1 103197057 YXDOXOLOEKVGOQ-OAHLLOKOSA-N 307.419 0.871 10 1 DCCF CC(=O)[C@@]1(N=Nc2ccc(S(N)(=O)=O)cc2)CCOC1=O 263597407 GSDDFQLDOSXWCA-LBPRGKRZSA-N 311.319 0.692 10 1 DCCF C[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](CO)O[C@H]1c1ccc2c(N)ncnn12 207729237 IRRPQPJGOSCZDH-MWGHHZFTSA-N 305.298 0.174 10 1 DCCF COc1nc(N)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1 3925303 JOLBOHJOLVOIKK-RRKCRQDMSA-N 306.286 0.376 10 1 DCCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3c(O)ncnc3[nH]2)c1 586948907 VBQMBZUXZSJGKB-UHFFFAOYSA-N 321.318 0.803 10 1 DCCF O=C1c2cc(O)cc(O)c2C(=O)c2c(O)c(CO)cc(O)c21 14758510 KDXMJPGHLPXNFU-UHFFFAOYSA-N 302.238 0.777 10 1 DCCF biogenic O=C1c2cc(O)c(O)cc2[C@@H]2c3ccc(O)c(O)c3OC[C@]12O 13604101 CJQIKSGVPXOGJF-BLLLJJGKSA-N 316.265 0.961 10 1 DCCF O=C(N[C@H](CO)Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1 207057953 JPUUOWQPTZNERI-NSHDSACASA-N 319.313 0.842 10 1 DCCF Cc1cc(=O)oc2c(CN[C@@H](C(=O)O)[C@@H](C)O)c(O)ccc12 1856862 KQDROOGGISNURM-AMIZOPFISA-N 307.302 0.731 10 1 DCCF O=C(O)CC[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O 2356416788 GPOOFQRSRXVOEY-LLVKDONJSA-N 310.258 0.972 10 1 DCCF COc1cc(O)c2c(c1O)C(=O)[C@H]1C[C@](C)(O)OC[C@H]1C2=O 15248755 QAZUIAWXSOSLDF-PUEPSQOVSA-N 308.286 0.847 10 1 DCCF C[C@@H]1CCCCN1N=Nc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 254045235 HIGWGWZKJVLWIX-MRVPVSSYSA-N 305.342 0.833 10 1 DCCF CC1(C)OC(=O)C(=CNc2ccc3[nH]c(=O)[nH]c3c2)C(=O)O1 49000332 OJMOBBYNMWAUDS-UHFFFAOYSA-N 303.274 0.988 10 1 DCCF Oc1ccc(C[C@@]2(O)COc3c(ccc(O)c3O)[C@@H]2O)cc1O 40834070 FUVGPYLFLOWRMC-JKSUJKDBSA-N 320.297 0.909 10 1 DCCF CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC(=N)NC2=N1 473136626 SZHGUDJEVVBVHZ-LBPRGKRZSA-N 313.365 0.267 10 1 DCCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3c[nH]c(=N)[nH]c-3n2)c1 586948633 QAXSITNEOAUQPC-UHFFFAOYSA-N 320.334 0.461 10 1 DCCF O=C(O)CC[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O 238774196 GPOOFQRSRXVOEY-SZHMKSFOSA-N 310.258 0.972 10 1 DCCF CN(C)c1nc(N)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1 3925321 DFJXOUXQJVZGDD-XLPZGREQSA-N 319.329 0.433 10 1 DCCF Oc1ccc([C@@H](O)[C@@H](O)[C@@H](O)c2ccc(O)c(O)c2)c(O)c1 204897729 WQBLQOORXZOQEE-ZNMIVQPWSA-N 308.286 0.637 10 1 DCCF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2O)[C@@H]1O 2356831387 JOQBRRJOEBRZSS-XAJHFOFHSA-N 322.405 0.677 10 1 DCCF CC1(C)OC(=O)C(=CNn2cnc3ccccc3c2=O)C(=O)O1 18355095 CNLGNETXZVIYOZ-UHFFFAOYSA-N 315.285 0.660 10 3 DCCF CC(=O)OC[C@@H]1C[C@@H](OCc2ccccc2)C(=O)C(=O)[C@H]1O 169725953 LYOKDIHJUORTJT-MJBXVCDLSA-N 306.314 0.654 10 1 DCCF [N-]=[N+]=NCc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O 72132885 YDZRIGNJBJIYAY-XLPZGREQSA-N 308.258 0.306 10 1 DCCF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C(=O)[C@@H](O)C1=O 587481153 MVBKASILXQLITN-BDJLRTHQSA-N 318.281 0.131 10 1 DCCF COC(=O)NCCc1n[nH]c2c1C(=O)c1c(O)cccc1C2=O 45373962 WFGMSKGMJCJZPQ-UHFFFAOYSA-N 315.285 0.789 10 1 DCCF Cc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@@H](C)O)c(O)ccc12 1856861 KQDROOGGISNURM-OQPBUACISA-N 307.302 0.731 10 1 DCCF [N-]=[N+]=N[C@H]1C[C@H]2O[C@@H]1CO[C@@H]1NC(=O)C(Br)=CN21 29553442 ZLDDWASOIZUNBF-YYWONIAYSA-N 316.115 0.762 10 1 DCCF CC(C)/N=c1\c(O)c(O)\c1=N/c1cccc(C(=O)N(C)C)c1O 34052676 RFMVCJGCUOAXLY-WHYMJUELSA-N 317.345 0.922 10 1 DCCF O=C1c2c(cc(CO)c(O)c2O)C(=O)c2c(O)c(O)cc(O)c21 14645665 DLOLMYKOOZLTPY-UHFFFAOYSA-N 318.237 0.482 10 1 DCCF biogenic,in-vitro O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)C(=O)[C@@H](O)C2=O 587531483 GPNBTXDVLPWCRX-SJKOYZFVSA-N 314.293 0.351 10 1 DCCF Cc1ccc(S(=O)(=O)N2N=Cc3ccc(O)cc3B2O)cc1 195047021 AFISTSWVAKXBPG-UHFFFAOYSA-N 316.147 0.427 10 1 DCCF C[C@H]1CCCCN1N=Nc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 254045242 HIGWGWZKJVLWIX-QMMMGPOBSA-N 305.342 0.833 10 1 DCCF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C(=O)[C@H](O)C1=O 587481211 MVBKASILXQLITN-ZBEGNZNMSA-N 318.281 0.131 10 1 DCCF O=C1c2c(cc(O)c(O)c2[N+](=O)[O-])C[C@@H]1CN1CCOCC1 27074102 UHAQPHPWHXRJOE-SECBINFHSA-N 308.290 0.693 10 1 DCCF C[C@@H](O)Cc1oc2cc(O)c(O)c(C(=O)O)c2c(=O)c1CO 2356325898 RCILMCJAJJRWTI-RXMQYKEDSA-N 310.258 0.318 10 1 DCCF Oc1ccccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@@H]1O 2356419675 ZWNXCAAAINEPSF-LJIZCISZSA-N 317.345 0.404 10 1 DCCF Oc1ccccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@@H]1O 2356367515 AJVWHRNSQYVLON-QCODTGAPSA-N 317.345 0.404 10 1 DCCF O=C1c2c(cc(O)c(O)c2[N+](=O)[O-])C[C@H]1CN1CCOCC1 27074096 UHAQPHPWHXRJOE-VIFPVBQESA-N 308.290 0.693 10 1 DCCF COc1ccc(N(C)C)c(C(=O)C[C@@H](NC(C)=O)C(=O)O)c1 13558622 GKMLOTWGLQDGMN-GFCCVEGCSA-N 308.334 0.923 10 1 DCCF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O)C1CC1 2356286813 AFYVFMWHQYGAJQ-SNPRPXQTSA-N 306.362 0.136 10 1 DCCF O=C1CC[C@@H](Cc2cc(O)c(O)c(OS(=O)(=O)O)c2)O1 95626089 OMISYDASOKPVDK-ZETCQYMHSA-N 304.276 0.528 10 1 DCCF in-man O=C1c2ccccc2-c2c1c1cnccc1c(=O)n2C[C@H](O)CO 653821649 GERIKRKDDJJWBA-JTQLQIEISA-N 322.320 0.961 10 1 DCCF Cc1cn([C@@H]2O[C@H](CF)[C@@H](CN=[N+]=[N-])[C@H]2F)c(=O)[nH]c1=O 13585650 OXUAVNYDCXRONO-FDDDBJFASA-N 301.253 0.977 10 1 DCCF CCOC(=O)[C@H]1C(=O)NC(N)=N[C@H]1c1ccc(N(C)C)cc1 169353620 SSZIYIRCDSZWFP-NEPJUHHUSA-N 304.350 0.418 10 1 DCCF C[C@H]1O[C@@H](CC(=O)O)C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@@]21O 5736088 IRFITFGOKXSNHV-AFXPVKSRSA-N 320.297 0.771 10 1 DCCF in-vitro O=[N+]([O-])c1ccc(O/N=[N+](/[O-])N2CCNCC2)c([N+](=O)[O-])c1 40565926 DXSNYOVMDGRJRI-FOWTUZBSSA-N 312.242 0.580 10 1 DCCF COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(O)[C@H](O)C[C@@H]1C2=O 2356615704 LTGSEZGUXURGDR-YINYLYNVSA-N 306.314 0.918 10 1 DCCF CC(=O)O[C@@H]1OC[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OC(C)=O 29128997 UMTVLEVXFWQPIA-MMWGEVLESA-N 301.255 0.448 10 1 DCCF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)C(=O)[C@@H](O)C2=O 587531479 GPNBTXDVLPWCRX-PXAZEXFGSA-N 314.293 0.351 10 1 DCCF CC(C)NC(=O)NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@H]1O 2356287746 PKPYERGFXOKKHI-VHDGCEQUSA-N 323.393 0.318 10 1 DCCF Oc1ccc([C@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@@H]2O)cc1O 15271340 PONGJRZSHJPTOF-LKFCYVNXSA-N 322.269 0.957 10 1 DCCF biogenic,in-vitro O=C1Oc2c(O)c(O)cc3c2[C@H]2C1=CC(O)=C(O)[C@@H]2OC3=O 2356404926 ATJXMQHAMYVHRX-RDDDGLTNSA-N 304.210 0.907 10 1 DCCF O=C1c2ccccc2C(=O)c2oc(CNC[C@H](O)CO)cc21 38818186 HQQXCEOROSLGAX-VIFPVBQESA-N 301.298 0.498 10 1 DCCF O=C1c2ccccc2C(=O)c2c1nnn2CCCP(=O)(O)O 1857538512 JZPIKTDHXNLRDG-UHFFFAOYSA-N 321.229 0.621 10 1 DCCF O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCNCC2)c([N+](=O)[O-])c1 29127272 DXSNYOVMDGRJRI-VBKFSLOCSA-N 312.242 0.580 10 1 DCCF O=C1c2cc(O)c(O)cc2[C@H]2c3ccc(O)c(O)c3OC[C@@]12O 13604103 CJQIKSGVPXOGJF-WBMJQRKESA-N 316.265 0.961 10 1 DCCF C[C@@H]1N=C2C(=O)c3[nH]cc4c3C3=C2[C@H](CCN3[C@@H](C(=O)O)C4)N1 2356626430 YACFOKICWZXWEO-CNUIFLNQSA-N 312.329 0.396 10 1 DCCF CN(C)CCc1cn(CCO)c2c1C(=O)c1ccncc1C2=O 71341677 JTXUAVPKHXKXBD-UHFFFAOYSA-N 313.357 0.755 10 1 DCCF COc1nc(F)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1 45337717 MNRDKBIOCSGONR-RRKCRQDMSA-N 309.261 0.933 10 1 DCCF CN(C)CCNc1nnc(N)c2c1C(=O)c1ccccc1C2=O 5060 LRIUJPVSLYXVPE-UHFFFAOYSA-N 311.345 0.808 10 1 DCCF Nc1nc(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(O)n1 253978886 VGUWZPDGJHXELG-UHFFFAOYSA-N 309.311 0.409 10 1 DCCF CC(=O)OC[C@H]1C[C@@H](OCc2ccccc2)C(=O)C(=O)[C@@H]1O 169725952 LYOKDIHJUORTJT-MGPQQGTHSA-N 306.314 0.654 10 1 DCCF O=c1/c(=C/c2ccc(N3CCOCC3)cc2)sc2n1CCN=2 96928401 OFUDZXBVOJSPFY-KAMYIIQDSA-N 315.398 0.208 10 1 DCCF O=C1NC(=S)N=C(O)/C1=C/NNC(=S)Nc1ccccc1 96930159 WLNANLBGOPNLGX-UHFFFAOYSA-N 321.387 0.733 10 1 DCCF Oc1ccc([C@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@H]2O)cc1O 15271337 PONGJRZSHJPTOF-YMTOWFKASA-N 322.269 0.957 10 1 DCCF biogenic O=C(CO)NCc1cc(O)c(O)cc1I 1857756123 TVCOOHOLRCWLOW-UHFFFAOYSA-N 323.086 0.311 10 1 DCCF O=C(NCc1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 40563908 MRHWLZCURUYMMQ-UHFFFAOYSA-N 307.258 0.850 10 1 DCCF COC(=O)CN(Cc1ccc(N(C)C)cc1)C(=O)C(=O)OC 42920798 KXNDPWBGLDZZSF-UHFFFAOYSA-N 308.334 0.427 10 1 DCCF COc1nc(N)c2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c2n1 45385427 YEIDCWIPDVKUTN-RRKCRQDMSA-N 306.286 0.376 10 1 DCCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cnnc(O)c3[nH]2)c1 586947698 BADXFCRERDDRJS-UHFFFAOYSA-N 321.318 0.803 10 1 DCCF Oc1ccc([C@@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@@H]2O)cc1O 15271346 PONGJRZSHJPTOF-XPTSAGLGSA-N 322.269 0.957 10 1 DCCF biogenic CN1C[C@H]2COCCN2C2(C1)CN(Cc1ccccc1O)C2 2356685807 FWUPROKXUIUWSD-HNNXBMFYSA-N 303.406 0.593 10 1 DCCF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)C(=O)[C@H](O)C2=O 587531485 GPNBTXDVLPWCRX-YVEFUNNKSA-N 314.293 0.351 10 1 DCCF CC(=O)[C@]1(N=Nc2ccc(S(N)(=O)=O)cc2)CCOC1=O 263597406 GSDDFQLDOSXWCA-GFCCVEGCSA-N 311.319 0.692 10 1 DCCF O=C1c2cc(O)cc(O)c2O[C@H](O)[C@H]1c1cc(O)c(O)c(O)c1 2356424555 VTQWLOFZFQPZQU-NHYWBVRUSA-N 320.253 0.892 10 1 DCCF COc1ccc(N(C)C)c(C(=O)C[C@H](NC(C)=O)C(=O)O)c1 13558623 GKMLOTWGLQDGMN-LBPRGKRZSA-N 308.334 0.923 10 1 DCCF O=C1c2cc(O)c(CO)c(O)c2C(=O)c2ccc(O)c(O)c21 14758490 YWTNJSDWSDSSAI-UHFFFAOYSA-N 302.238 0.777 10 1 DCCF biogenic O=C1Oc2c(O)c(O)cc3c2[C@H]2C1=CC(O)=C(O)[C@H]2OC3=O 2356404925 ATJXMQHAMYVHRX-HQJQHLMTSA-N 304.210 0.907 10 1 DCCF Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H]2O 4096942 ZEACOKJOQLAYTD-KFWWJZLASA-N 322.269 0.743 10 1 DCCF in-vitro O=C(O)CC[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O 2356416789 GPOOFQRSRXVOEY-NSHDSACASA-N 310.258 0.972 10 1 DCCF COc1cc(O)c2c(c1O)C(=O)[C@H](C[C@H](C)O)[C@@H](CO)C2=O 238736674 NIAPVSNRQAJRSB-XLPZGREQSA-N 310.302 0.481 10 1 DCCF O=C1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 13517382 AWMNMVKFFWMAAM-DZGCQCFKSA-N 320.253 0.951 10 1 DCCF [N-]=[N+]=NCC1=C(F)[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 28385473 SUJGZFFQZWEGKY-HLTSFMKQSA-N 306.261 0.219 10 1 DCCF C[C@@H]1O[C@@H](CC(=O)O)C[C@@]23O[C@@]12C(=O)c1c(O)cccc1C3=O 6066994 SVGOJJZXRJJDLY-IUFZWFJJSA-N 318.281 0.931 10 1 DCCF in-vitro O=C1Cc2c(O)cc(O)cc2O[C@@]1(O)c1ccc(O)c(O)c1 3978477 FJHXFEUWNABZJD-HNNXBMFYSA-N 304.254 0.858 10 1 DCCF biogenic [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](F)[C@@H]1O 68245919 AVDNMFNQOKEHBC-JRPBRRGXSA-N 309.261 0.240 10 1 DCCF O=C(CC[C@H](O)Cc1ccc(O)c(O)c1)OS(=O)(=O)O 95626077 VVUTYASUIRQDDR-QMMMGPOBSA-N 306.292 0.127 10 1 DCCF in-man NC1=CN2c3ccccc3N(CC(=O)N3CCOCC3)[C@H]2C=C1 102921978 IXPFODOGPITSNL-INIZCTEOSA-N 312.373 0.868 10 1 DCCF O=C1c2c(cc(O)c(O)c2O)O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O 14436383 ZNBDQMJXQLCTLQ-CABCVRRESA-N 320.253 0.892 10 1 DCCF biogenic,in-vitro CC(=O)C[C@@H](O)c1coc2cc(O)c(O)c(C(=O)O)c2c1=O 13328237 HHVDQUSRYNYGQX-SSDOTTSWSA-N 308.242 0.915 10 1 DCCF biogenic Cc1oc(=O)oc1COC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 27752694 XFUFBXBDYZQUTB-HNNXBMFYSA-N 323.301 0.956 10 1 DCCF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2O)[C@H]1O 2356831386 JOQBRRJOEBRZSS-UUAJXVIYSA-N 322.405 0.677 10 1 DCCF CCO[P@](=O)(O)[C@@H](N[C@@H](CO)C(=O)O)c1ccccc1O 73198521 RCEVIMUPIOPADY-GXSJLCMTSA-N 319.250 0.648 10 1 DCCF O=C1c2c(cc(O)c(O)c2O)O[C@H](c2ccc(O)c(O)c2)[C@@H]1O 100204189 ZNBDQMJXQLCTLQ-HUUCEWRRSA-N 320.253 0.892 10 1 DCCF in-vitro O=C1C(=O)[C@@](O)(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 653786527 NKDAFWKKUGXFSL-OAHLLOKOSA-N 302.238 0.793 10 1 DCCF Oc1ccccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@H]1O 2356419678 ZWNXCAAAINEPSF-SUJAAXHWSA-N 317.345 0.404 10 1 DCCF Oc1ccc([C@H](O)[C@@H](O)[C@H](O)c2ccc(O)c(O)c2)c(O)c1 2356399475 WQBLQOORXZOQEE-ILXRZTDVSA-N 308.286 0.637 10 1 DCCF CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](N=[N+]=[N-])[C@@H]1O 28522588 VBZWFEMCJOZUPI-HUKYDQBMSA-N 322.354 0.709 10 1 DCCF COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(O)[C@@H](O)C[C@H]1C2=O 2356615702 LTGSEZGUXURGDR-FNYXEVHSSA-N 306.314 0.918 10 1 DCCF O=C1c2cc(O)cc(O)c2O[C@@H](O)[C@H]1c1cc(O)c(O)c(O)c1 2356424556 VTQWLOFZFQPZQU-XHDPSFHLSA-N 320.253 0.892 10 1 DCCF COc1c[c-](C/N=N/c2[nH]c(=O)nnc2C)cc([N+](=O)[O-])c1=O 169688929 YYMVAXMPAQRFOF-DTQAZKPQSA-N 319.257 0.753 10 1 DCCF CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@@H]1O 2356287744 PKPYERGFXOKKHI-QEJZJMRPSA-N 323.393 0.318 10 1 DCCF CCC[C@]1(O)O[C@@](O)(CCC(=O)OC)C(C(=O)OC)=C1C 1772572002 LZPNQTBLUBOBIA-KBPBESRZSA-N 302.323 0.637 10 1 DCCF C[C@@H](C(=O)O)[C@H]1Cc2c(cc3c(c2O)CN(CC(=O)O)C3=O)O1 13896084 BJKOERVLRQSJPG-LHLIQPBNSA-N 321.285 0.457 10 1 DCCF biogenic CC(=O)Nc1ccc(S(=O)(=O)/N=N/NCC(=O)O)cc1 28009248 FBZVYRZZDZCODD-UHFFFAOYSA-N 300.296 0.375 10 1 DCCF O=c1/c(=C/c2ccc(N3CCOCC3)cc2)sc2ncnn12 96928411 VYDSSFUSFWDCLK-LCYFTJDESA-N 314.370 0.535 10 1 DCCF NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(O)c(O)c1 53230549 PEPUMWDFNZAFNU-FWEMWIAWSA-N 316.317 0.047 10 1 DCCF Oc1ccc(C[C@@]2(O)COc3c(ccc(O)c3O)[C@H]2O)cc1O 40408209 FUVGPYLFLOWRMC-HZPDHXFCSA-N 320.297 0.909 10 1 DCCF O=C1c2ccccc2C(=O)c2c1nnn2CCP(=O)(O)O 1857537494 SRPGBRZOEOQQJB-UHFFFAOYSA-N 307.202 0.231 10 1 DCCF Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N1NC(=O)CC1=O 653704644 YGHOVWZDTORZAC-UHFFFAOYSA-N 319.708 0.716 10 1 DCCF O=C1C(=O)[C@](O)(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 196411534 WDHJJAXPRDKDBA-HNNXBMFYSA-N 318.237 0.499 10 1 DCCF CN1C(=O)C(=CNNc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O 49070666 LTIDZJVXYVIYBB-UHFFFAOYSA-N 319.277 0.446 10 1 DCCF COC(=O)CN1C(=O)[C@H](Cc2ccc(O)c(O)c2)NC1(C)C 45358751 BXCJQWZAQXLZRR-JTQLQIEISA-N 308.334 0.350 10 1 DCCF Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)c1ccccc1C3=O 40865639 FSIFYHUNCBXYLQ-UHFFFAOYSA-N 321.292 0.408 10 1 DCCF COc1cc(O)c2c(c1O)C(=O)[C@H](C[C@@H](C)O)[C@@H](CO)C2=O 143870137 NIAPVSNRQAJRSB-BWZBUEFSSA-N 310.302 0.481 10 1 DCCF CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@H]1c1ccc(N(C)C)cc1 169353619 SSZIYIRCDSZWFP-RYUDHWBXSA-N 304.350 0.418 10 1 DCCF O=C1c2cc(O)cc(O)c2O[C@@H](O)[C@@H]1c1cc(O)c(O)c(O)c1 238781141 VTQWLOFZFQPZQU-IAQYHMDHSA-N 320.253 0.892 10 1 DCCF O=C1c2cc(O)c(O)cc2[C@@H]2c3ccc(O)c(O)c3OC[C@@]12O 13604104 CJQIKSGVPXOGJF-LRDDRELGSA-N 316.265 0.961 10 1 DCCF Nc1nc(O)c(/N=N/c2ccc(S(N)(=O)=O)cc2)c(O)n1 101779117 MWFUNDBPXXFOQD-FOCLMDBBSA-N 310.295 0.533 10 1 DCCF CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc(O)c(O)cc4[C@H]3[C@@H]21 96909153 VCMOJZNESSZVCD-BYNSBNAKSA-N 303.314 0.725 10 1 DCCF O=C1c2c(O)cc(O)c(O)c2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O 100195882 ZHPLPRUARZZBET-KBPBESRZSA-N 320.253 0.892 10 1 DCCF in-vitro CN1c2ccccc2C(=S)C1(P(=O)(O)O)P(=O)(O)O 84618062 XHFSTVIIPAJNBC-UHFFFAOYSA-N 323.203 0.864 10 1 DCCF [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O 169345331 SPVRFONZRPCLSZ-RRKCRQDMSA-N 321.215 0.514 10 1 DCCF O=C1Oc2c(O)c(O)cc3c2[C@@H]2C1=CC(O)=C(O)[C@@H]2OC3=O 2356404927 ATJXMQHAMYVHRX-WRWORJQWSA-N 304.210 0.907 10 1 DCCF Cc1oc2c(c1C(=O)OCCO)C(=O)c1ncccc1C2=O 1857750973 LBKJTMPSZLNCRB-UHFFFAOYSA-N 301.254 0.908 10 1 DCCF C[C@]1(O)Cc2oc3c(C(=O)O)c(O)c(O)cc3c(=O)c2CO1 2356574986 WHDZYZDPVJODPJ-CQSZACIVSA-N 308.242 0.684 10 1 DCCF CCN1CCN(CC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1 13585733 RDMOOWIKLBDRIK-UHFFFAOYSA-N 309.322 0.826 10 1 DCCF O=C1c2c(O)cc(CO)cc2C(=O)c2c(O)c(O)cc(O)c21 14758473 YEFLQXYBBIOOKV-UHFFFAOYSA-N 302.238 0.777 10 1 DCCF biogenic O=C1Cc2c(O)cc(O)cc2O[C@@]1(O)c1cc(O)c(O)c(O)c1 238731498 LXRLFNXKHOXBIJ-HNNXBMFYSA-N 320.253 0.564 10 1 DCCF Cc1oc2c(c1C(=O)OCC(=O)O)C(=O)c1ncccc1C2=O 1857758677 IBBZWVUXMAIQPL-UHFFFAOYSA-N 315.237 1.000 10 1 DCCF Oc1ccccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@H]1O 2356367516 AJVWHRNSQYVLON-SUJAAXHWSA-N 317.345 0.404 10 1 DCCF CC(=O)O[C@H]1[C@@H](N=[N+]=[N-])CO[C@H](OC(C)=O)[C@@H]1OC(C)=O 29128998 UMTVLEVXFWQPIA-UKKRHICBSA-N 301.255 0.448 10 1 DCCF N[C@@H](CCCCNC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O 2356867739 WVFMZTORJFNZPK-NSHDSACASA-N 308.334 0.809 10 1 DCCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1CC(O)=C[C@@H](O)[C@@H]1O 2356551150 SHRMTKTUPUSTHH-NFAWXSAZSA-N 308.286 0.590 10 1 DCCF O=C1c2c(O)cc(O)c(O)c2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O 6505558 ZHPLPRUARZZBET-KGLIPLIRSA-N 320.253 0.892 10 1 DCCF biogenic,in-vitro O=[N+]([O-])c1cc(-c2nc(N3CCOCC3)no2)cc(O)c1O 49073473 XEHKABNMNAJFAO-UHFFFAOYSA-N 308.250 0.893 10 1 DCCF Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2O 85510960 ZEACOKJOQLAYTD-ZNMIVQPWSA-N 322.269 0.743 10 1 DCCF biogenic,in-vitro CC(=O)N1C(=O)CC(=O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 103214774 OQBBUDRLIWOBJO-UHFFFAOYSA-N 308.206 0.530 10 1 DCCF O=C1CC(=O)N(C(=O)c2nn(-c3ccc(Cl)cc3)cc2O)N1 102010338 APMGJGAIIAZKFY-UHFFFAOYSA-N 320.692 0.635 10 1 DCCF