smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)CC(=Cc1ccc(O)c(O)c1)C(=O)O 2356458030 GRXZRSFMMJBTSZ-UHFFFAOYSA-N 252.222 1.129 10 1 CDCF O=C1c2ccncc2C(=O)c2c1ccn2C[C@H]1CO1 71333049 YRQFJAPLIBTIJS-QMMMGPOBSA-N 254.245 1.057 10 1 CDCF CC[C@H](C)[C@H]1C(=O)N(CC)c2scn[n+]2C1=O 100963365 ZBGFGHHAZLIHIO-YUMQZZPRSA-N 254.335 1.100 10 1 CDCF Cc1cc(O)c2c(c1)C(=O)c1ccc(O)c(O)c1C2=O 14814134 WLOSKKPZIOUGFB-UHFFFAOYSA-N 270.240 1.887 10 1 CDCF CCn1c2c/c(=N\N=N)ccc-2[n+](C)c(=O)c2cccnc21 169684703 UIZOUAPIZMQHIP-UHFFFAOYSA-N 295.326 1.192 10 1 CDCF COc1c(O)cc2oc3ccc(O)c(O)c3c(=O)c2c1O 203746216 DSPBCPXFQUGVQJ-UHFFFAOYSA-N 290.227 1.777 10 1 CDCF Cc1ccc2nc3c(nc2c1C)C(=O)c1cnncc1C3=O 28651705 WTCLTDFCKVIELS-UHFFFAOYSA-N 290.282 1.812 10 1 CDCF COc1cc2c(cc1C)[C@](O)(C(C)C)C(=O)C(=O)[C@]2(C)O 95563824 SSMLCQMNNLXFLS-HZPDHXFCSA-N 292.331 1.207 10 1 CDCF COc1c(C(=O)O)c(O)cc2c1C(=O)c1ccccc1C2=O 13481218 HOWXBCDFXNIUJX-UHFFFAOYSA-N 298.250 1.874 10 1 CDCF biogenic,in-vitro COc1cc(O)c2c(c1)C(=O)c1c(coc1[C@@H](C)O)C2=O 1772587421 QAGJHKNOWPGTFB-ZCFIWIBFSA-N 288.255 1.823 10 1 CDCF N[C@@H](CCCCNCc1ccccc1O)C(=O)O 6513866 UMXGVURALLTGGD-NSHDSACASA-N 252.314 1.064 10 1 CDCF Cc1cc(C)c([C@@H]2C(=O)N3CCCOCN3C2=O)c(C)c1 103276926 PJZWUSROKREKKF-CQSZACIVSA-N 288.347 1.659 10 1 CDCF Cc1n[nH]c(O)c1/N=N/c1ccc(S(N)(=O)=O)cc1 102307984 PPPCECBGVVZDCS-BUHFOSPRSA-N 281.297 1.487 10 1 CDCF Oc1ccccc1[C@H]1NNCc2nc3ccccc3n21 84669352 XKOLSMALDUOQSL-HNNXBMFYSA-N 266.304 1.897 10 1 CDCF CC(=O)c1c(C)oc2c1C(=O)c1cccnc1C2=O 1857746270 JLWNNRDCASDTPO-UHFFFAOYSA-N 255.229 1.961 10 1 CDCF COC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O 38956851 LCMPQPBHYOSRAH-UHFFFAOYSA-N 282.251 1.954 10 1 CDCF CC(=O)N1[C@H](C(=O)C=[N+]=[N-])CS[C@@H]1c1ccc(C)cc1 169334268 MORGMHPHXYKSBM-GXTWGEPZSA-N 289.360 1.827 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccc(F)cc1 12412996 QIAYRJDSJHMCCS-FZPGPQOYSA-N 279.300 1.740 10 1 CDCF CCn1nnc(NCc2ccc(N3CCCC3)cc2)n1 95665673 HYNSWFFYRTZWCC-UHFFFAOYSA-N 272.356 1.905 10 1 CDCF CCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O 66167064 TXQLIVDIRDRVFL-UHFFFAOYSA-N 270.312 1.283 10 1 CDCF Cc1cc(O)c2c3c(c(O)c(O)c(O)c13)[C@H](O)OC2=O 2356876175 ZIAHWGCHZFUTMT-CYBMUJFWSA-N 278.216 1.132 10 1 CDCF CN(CCO)c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 587193351 ZIIXSIYWAWPBPZ-UHFFFAOYSA-N 285.307 1.154 10 1 CDCF O=C1c2cc(O)c(O)cc2O[C@H](c2ccccc2)[C@H]1O 14806600 PVKZCKJLDGYLEZ-LSDHHAIUSA-N 272.256 1.775 10 1 CDCF CCN1C(=O)/C(=C\C=C\c2cccs2)C(=O)NC1=S 1857750918 WMPWPEDILCENGS-JEFLAVHQSA-N 292.385 1.951 10 1 CDCF O=C(CN1C(=O)CSC1=S)c1ccccc1 13675204 SOVSHRRQAQJMAW-UHFFFAOYSA-N 251.332 1.730 10 1 CDCF O=C(CCc1ccc(O)c(O)c1)[C@@H]1C=CC(O)=C[C@@H]1O 1857534197 IPQFJQRZSHANEW-FZMZJTMJSA-N 276.288 1.588 10 1 CDCF CNC(=O)[C@@H]1Nc2c(OC)cccc2[C@@H]2C=CC[C@H]12 1911570836 XRCPEQJBYOOACD-NURSFMCSSA-N 258.321 1.895 10 1 CDCF CC(=O)c1occ2c1C(=O)c1c(O)cccc1C2=O 13306615 DKTNOXJBGNDAGS-UHFFFAOYSA-N 256.213 1.963 10 1 CDCF COc1cccc(/N=N\[C@H]2C(=O)N(C(N)=S)N=C2C)c1 102837682 IUROFTYKRUNOJP-ZEIZSXSISA-N 291.336 1.609 10 1 CDCF CN(C)C(=O)c1cc(=O)c(O)c2c(O)c(O)c(F)cc2c1 1857615804 HQYQQHVPFFKCNB-UHFFFAOYSA-N 293.250 1.158 10 1 CDCF Oc1ccc2c(c1)OC[C@]1(O)Cc3c(ccc(O)c3O)[C@H]21 95561464 FVCUEIINJQUMPM-GDBMZVCRSA-N 286.283 1.615 10 1 CDCF CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN=[N+]=[N-] 95809595 FOCYSSCZOBLVRE-NSHDSACASA-N 276.296 1.587 10 1 CDCF COC(=O)C1=CC=CN2C(=O)C(c3ccccc3)=S=C12 377806015 CDFSCOYUSWCNCW-UHFFFAOYSA-N 285.324 1.539 10 1 CDCF Cc1cc(C)c([C@@H]2C(=O)N3CCOCN3C2=O)c(C)c1 103276921 YPRDNCPJWDQOLP-CYBMUJFWSA-N 274.320 1.269 10 1 CDCF Oc1ccc2c(c1)O[C@@H]1c3cc(O)c(O)cc3O[C@@H]2[C@@H]1O 102936661 NREPOMIEDIKIAZ-SOUVJXGZSA-N 288.255 1.732 10 1 CDCF COc1cc2c(cc1C)[C@@](O)(C(C)C)C(=O)C(=O)[C@]2(C)O 95557917 SSMLCQMNNLXFLS-CVEARBPZSA-N 292.331 1.207 10 1 CDCF O=C1c2ccccc2C(=O)c2c1ccc1nc(CCO)[nH]c21 586894945 ZSICPIPXDWKUEE-UHFFFAOYSA-N 292.294 1.873 10 1 CDCF C[C@@H](CCCC(=O)O)NC[C@H](O)c1ccc(O)c(O)c1 27555129 ULTJZVUKHOHQFE-ZANVPECISA-N 283.324 1.364 10 1 CDCF CC(C)(C)NC[C@H]1NCCc2cc(O)c(O)cc21 27561579 GFHUGJLWHJTRNH-LLVKDONJSA-N 250.342 1.673 10 1 CDCF Cc1ccc(C)n1-c1ccccc1C(=O)NS(C)(=O)=O 1857604885 GKILIAULTWXUAM-UHFFFAOYSA-N 292.360 1.784 10 1 CDCF C[C@@H](CC(N)=O)OC(=O)c1cc(Cl)cc(O)c1O 36375314 GVMPUULDOAROIX-YFKPBYRVSA-N 273.672 1.172 10 1 CDCF CN1CCc2cn(C)nc2[C@H]1c1cc(C=O)ccc1O 963954307 IXXZYIGKBTWAHO-OAHLLOKOSA-N 271.320 1.516 10 1 CDCF O=C1c2ccccc2C(=O)c2[nH]c(-c3ncc[nH]3)nc21 1857773224 SBNZJYXZOBPFCY-UHFFFAOYSA-N 264.244 1.575 10 1 CDCF C=C1C=C(C)N2C(Cc3ccc(N)cc3)=NNC2=N1 958003417 LSIZAZTWUTVXGD-UHFFFAOYSA-N 253.309 1.817 10 1 CDCF O=C1c2cc([N+](=O)[O-])sc2C(=O)c2cccnc21 1857745515 PJNROBSLDCMJGE-UHFFFAOYSA-N 260.230 1.827 10 1 CDCF C[C@H]1Cc2oc3cc(O)c(O)cc3c(=O)c2[C@@H](O)O1 2356758911 QTECNKQTZQWEGC-QSGQRGAGSA-N 264.233 1.156 10 1 CDCF Nc1ncnc2[nH]c(Sc3ncc([N+](=O)[O-])s3)nc12 40379310 SCAYUUSRUVUWAO-UHFFFAOYSA-N 295.309 1.451 10 1 CDCF Oc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(O)cc3[C@@H](C2)N1 101483455 FXFLVMCXSZBKTH-TXEJJXNPSA-N 285.299 1.993 10 1 CDCF CCO[P@](=O)(O)[C@H](NCC(=O)O)c1ccccc1O 73277850 JSXOHXOIGVXKQW-NSHDSACASA-N 289.224 1.287 10 1 CDCF [O-][n+]1onc2ccc([CH-]N=[N+]=Cc3ccc(O)cc3)cc21 169720463 JLMDTBTYXOBRBO-UHFFFAOYSA-O 282.259 1.456 10 1 CDCF COc1ccc(N2CCN([C@H]3CCCN(C)C3)CC2)cc1 20534919 MXLSMCSAPGOJED-INIZCTEOSA-N 289.423 1.911 10 1 CDCF C[C@@H](O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 5723096 PAKYKQMBPXYCGO-SSDOTTSWSA-N 284.267 1.927 10 1 CDCF CC(C)NC[C@@H](O)COc1cc(O)c(O)c2c1CCCC2 169319535 DUOVMLRRWYUSBE-LLVKDONJSA-N 295.379 1.714 10 1 CDCF CN(C)c1ccc([C@H]2NC(=S)N3CCCCN23)cc1 96282408 DQYAYHVJTSBCMZ-ZDUSSCGKSA-N 276.409 1.952 10 1 CDCF O=C1C(=O)[C@@H](c2cccc(O)c2)Oc2ccc(O)cc21 957811109 VKWGBRKBWUXUIY-OAHLLOKOSA-N 270.240 1.983 10 1 CDCF O=C(CCc1ccc(O)c(O)c1)[C@@H]1C=CC(O)=C[C@H]1O 1857534199 IPQFJQRZSHANEW-SMDDNHRTSA-N 276.288 1.588 10 1 CDCF C[C@H]1CC=CC(=O)O[C@H](C)CC(=O)C(=O)CCC(=O)O1 2356391169 KXRSFWZMXFAPOS-VHSXEESVSA-N 282.292 1.118 10 1 CDCF CN(CCO)c1ccc(-c2nc3cc(N)c(N)cc3[nH]2)cc1 587192923 KPNWKJWZKUOXDP-UHFFFAOYSA-N 297.362 1.823 10 1 CDCF Cc1c(O)c(O)c(O)c2oc3cc(O)cc(O)c3c(=O)c12 14647665 GAFABSZQILGZDV-UHFFFAOYSA-N 290.227 1.783 10 1 CDCF Cc1nonc1NC(=O)/C=C/c1ccc(O)c(O)c1 1179683345 JNVPSKDKXRUOPY-HWKANZROSA-N 261.237 1.441 10 1 CDCF CN(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1 69482853 UAPKQOTWUCRCAQ-VMPITWQZSA-N 275.377 1.985 10 1 CDCF CO/C(=C/C(=O)O)C[C@@H](O)CCc1ccc(O)c(O)c1 1772585947 IIYNYUOTMPHFNW-NGPGYTDTSA-N 282.292 1.396 10 1 CDCF Nc1ncnc2c1ncn2[C@H]1CCC(=O)c2cccc(O)c21 1857760924 CHJWIAXGPZSZCM-VIFPVBQESA-N 295.302 1.680 10 1 CDCF O=c1oc2cc(O)c(O)cc2c2cc(O)c(O)cc12 25964072 OSFIGXJLZQHGJN-UHFFFAOYSA-N 260.201 1.769 10 1 CDCF NCCCNc1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-] 5733570 IDHDLLDMJMVEHF-UHFFFAOYSA-N 284.319 1.021 10 1 CDCF CCOC(=O)c1c2c(n(C)c1N)C(=O)c1ccccc1C2=O 28391016 VAEOYKXLQSXTRL-UHFFFAOYSA-N 298.298 1.559 10 1 CDCF O=C(/C=C/c1ccc(O)c(O)c1)OCCCCO[N+](=O)[O-] 84452188 WGKLBBRDPOPDOI-GQCTYLIASA-N 297.263 1.643 10 1 CDCF N=C(N)NCc1ccc(NC(=O)Oc2ccc(N)cc2)cc1 1857586738 WBIVETMRIUVCQZ-UHFFFAOYSA-N 299.334 1.863 10 1 CDCF O=C(O)c1cc(O)c(O)c(Oc2ccc(O)c(O)c2O)c1 196559695 RCFLHUOOZRSCPO-UHFFFAOYSA-N 294.215 1.705 10 1 CDCF CN(CCc1ccccc1)/N=N/c1n[nH]cc1C(N)=O 18158921 VCJAJJSNOAZYKQ-ISLYRVAYSA-N 272.312 1.682 10 1 CDCF Cc1[nH][nH]c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 261154303 PPPCECBGVVZDCS-UHFFFAOYSA-N 281.297 1.074 10 1 CDCF O=C1c2nc3n(c2C(=O)c2nc4n(c21)CCCC4)CCC3 84617114 COYDOWUUXDFJFD-UHFFFAOYSA-N 282.303 1.138 10 1 CDCF O=C1Oc2ccc(O)cc2/C1=C\c1cc(O)c(O)c(O)c1 28522434 JEYUVFHPIMHRPG-XCVCLJGOSA-N 286.239 1.969 10 1 CDCF Cc1[nH]cnc1CSCCNc1cccc(=O)[nH]1 27549851 IQQXTZVAMNCRQG-UHFFFAOYSA-N 264.354 1.752 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccccc1C 102472989 KZDYVCZKNAMYNP-ZEIZSXSISA-N 275.337 1.909 10 1 CDCF CCN1C(=O)[C@H](c2ccccc2)C(=O)[n+]2ncsc21 100957985 ZFMRNNRWGWWTQH-JTQLQIEISA-N 274.325 1.221 10 1 CDCF CCN(CC)CC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1 13585717 YDEZUBKEFCPFFS-UHFFFAOYSA-N 268.269 1.531 10 1 CDCF O=C(O)c1c(O)c(O)c(O)c2nc3ccccc3nc12 169034399 FIPXTPAPLDJRFC-UHFFFAOYSA-N 272.216 1.598 10 1 CDCF Cc1[nH]c2ccccc2c1/C=C1/NC(=S)NC1=O 14945516 SNLLEQAPNVMOOT-IZZDOVSWSA-N 257.318 1.822 10 1 CDCF O=C1c2cc(O)ccc2O[C@H](c2cccc(O)c2O)[C@H]1O 1772648022 YBKAEHZZYXXHSH-LSDHHAIUSA-N 288.255 1.481 10 1 CDCF O=C(CNc1ccccc1)NCc1ccc(O)c(O)c1 473249937 ZSRFKOPNJLWSKJ-UHFFFAOYSA-N 272.304 1.826 10 1 CDCF O=c1ccc2ccc(O)c(CN3CCOCC3)c2o1 19727399 WKAJWXLJOVDRBB-UHFFFAOYSA-N 261.277 1.331 10 1 CDCF Oc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O 898891 OFZBQQUVMQGHDJ-KFWWJZLASA-N 290.271 1.331 10 1 CDCF C[C@H](c1ccc(O)c(O)c1)n1cnc2c(N)ncnc21 221080523 KYMVQMSXUHNDIW-SSDOTTSWSA-N 271.280 1.429 10 1 CDCF O=C1c2cc(O)c(O)cc2C(=O)c2cc(O)c(O)cc21 29568960 BMQJJAXJGOFFHI-UHFFFAOYSA-N 272.212 1.284 10 1 CDCF O=C1C(=O)[C@H](c2cccc(O)c2)Oc2cc(O)ccc21 957811032 KAOFJODNAAROOH-HNNXBMFYSA-N 270.240 1.983 10 1 CDCF O=c1c2cc(O)ccc2oc2c(O)c(O)c(O)c(O)c12 14648836 IMYINQBEMBUUMN-UHFFFAOYSA-N 276.200 1.474 10 1 CDCF N=C1c2ccccc2C(=O)c2c(NCCN)ccc(O)c21 27630463 COQBIUBSJFXRGI-UHFFFAOYSA-N 281.315 1.723 10 1 CDCF COc1cc2cc(C[C@@H](C)O)oc(=O)c2c(O)c1O 2356722952 UTVGKXNRFZBOGA-ZCFIWIBFSA-N 266.249 1.136 10 1 CDCF O=c1cc(O)cc(C=Cc2cc(O)c(O)cc2O)o1 2356732134 ZFKOBNOMDQCPBI-UHFFFAOYSA-N 262.217 1.633 10 1 CDCF COC(=O)CNC(=O)[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12 169294652 ACZIQRGQCDSAQU-ITDIGPHOSA-N 286.331 1.430 10 3 CDCF C[C@H](CCCC(=O)O)NC[C@@H](O)c1ccc(O)c(O)c1 27555127 ULTJZVUKHOHQFE-NOZJJQNGSA-N 283.324 1.364 10 1 CDCF O=Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 13481236 NJCKPHTYGRPUNK-UHFFFAOYSA-N 268.224 1.686 10 1 CDCF CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1O 45366456 ZQZSVSDOTRUFQP-UHFFFAOYSA-N 296.330 1.549 10 1 CDCF Nc1ncnc2nc(-c3ccc(O)c(O)c3)cnc12 28711133 XBUHCGAFDXGUFA-UHFFFAOYSA-N 255.237 1.080 10 1 CDCF COc1cc2c(c(O)c1C(=O)O)C(=O)c1ccccc1C2=O 95911983 VVXSWOYLOUBWNW-UHFFFAOYSA-N 298.250 1.874 10 1 CDCF biogenic,in-vitro O=c1[nH]c(O)ccc1/N=N/c1ccc(S(=O)(=O)O)cc1 87613146 BMAZFNAFCHFOSS-BUHFOSPRSA-N 295.276 1.743 10 1 CDCF NC(=O)c1[nH]cnc1N=NN(CCO)Cc1ccccc1 254095655 GFGWIYDWVIXSKZ-UHFFFAOYSA-N 288.311 1.002 10 1 CDCF [N-]=[N+]=N[C@H]1C[C@H](CO)S[C@@H]1n1cnc2c(N)ncnc21 5941069 YLXJDLTWWNTGDI-KORWRZNCSA-N 292.328 1.084 10 1 CDCF CN(C)CCCn1ccc2c1C(=O)c1ncccc1C2=O 53299133 IANMLHXDNOUVOR-UHFFFAOYSA-N 283.331 1.610 10 1 CDCF Oc1cc(O)c2c(c1)C[C@@H](O)[C@H](c1ccc(O)c(O)c1)O2 2356637651 ADRVNXBAWSRFAJ-OCCSQVGLSA-N 290.271 1.546 10 1 CDCF C[C@H](CCCCN)NC[C@@H](O)c1ccc(O)c(O)c1 27716212 ZSOJCZSTSRCFTL-QMTHXVAHSA-N 268.357 1.238 10 1 CDCF CN1C[C@H]2CN(Cc3ccccc3O)CCN2C(C)(C)C1 2356361124 VGDDWBSJXDMIFW-HNNXBMFYSA-N 289.423 1.602 10 1 CDCF NC(=O)Cn1ccc2c(Oc3ccc(N)cc3)ncnc21 95553291 XPZQJTDTDSKVID-UHFFFAOYSA-N 283.291 1.291 10 1 CDCF Oc1nc(O)c2cc3c(nc2n1)-c1ccc(O)c(O)c1C3 587561010 LWJGFMUZQZSJJD-UHFFFAOYSA-N 283.243 1.418 10 1 CDCF Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](O)[C@@H]2O)cc1 14643103 JSZRJOLRIBESNT-FPMFFAJLSA-N 290.271 1.331 10 1 CDCF COC(=O)C1=C(c2ccc(O)c(O)c2)C[C@H]2CC[C@@H]1N2C 27407574 QZZUDVMQVVGVGN-PWSUYJOCSA-N 289.331 1.891 10 1 CDCF Oc1cc(O)c2c(c1)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2 238769857 ADRVNXBAWSRFAJ-TZMCWYRMSA-N 290.271 1.546 10 1 CDCF OC[C@@H]1O[C@H](c2cccc3cc(O)c(O)cc23)C[C@H]1O 5922801 RXPQBQNHFXMGHD-ILXRZTDVSA-N 276.288 1.434 10 1 CDCF N=C1N=NC(N)=C1/N=N/c1cccc(C(=O)O)c1O 14965702 HWKKDRKRNGZTEG-CNLUSAEGSA-N 260.213 1.745 10 1 CDCF O=Cc1ccc(O)cc1O[C@H](O)c1ccc(O)c(O)c1 95564356 MHBAYVIIZSKIQY-AWEZNQCLSA-N 276.244 1.686 10 1 CDCF O=C1NC(=S)/C(=C/c2ccccc2-c2nnn[nH]2)S1 95557593 YQOWFIMMAPHWBS-YVMONPNESA-N 289.345 1.991 10 1 CDCF O=C1O[C@@H](c2ccc(O)c(O)c2)Cc2c1ccc(O)c2O 238762733 BUFHFTFYVVRFCC-CYBMUJFWSA-N 288.255 1.963 10 1 CDCF O=c1cnnc(/N=N/Cc2c[nH]c3ccccc23)[nH]1 169689325 KTBJRRSJWQYFOP-SAPNQHFASA-N 254.253 1.930 10 1 CDCF Cc1ccc(C)n1-c1ncccc1C(=O)NS(C)(=O)=O 1857577710 CNRAHCRDQNBUAQ-UHFFFAOYSA-N 293.348 1.179 10 1 CDCF COc1nsc2c1C(=O)c1c(O)cccc1C2=O 13374281 SYNUZZXUSLTSQM-UHFFFAOYSA-N 261.258 1.633 10 1 CDCF [N-]=[N+]=NCc1ccc(C(=O)NCCO)cc1[N+](=O)[O-] 2178320188 NGDOXJGKDVNSNL-UHFFFAOYSA-N 265.229 1.127 10 1 CDCF O=C1C(=O)[C@@H](c2cccc(O)c2O)Oc2ccc(O)cc21 957811031 JQCKPOWXCBPPPP-OAHLLOKOSA-N 286.239 1.689 10 1 CDCF CC(=O)c1nc2c(n1C)C(=O)c1ccccc1C2=O 299834943 WGQOKKBSAQREGI-UHFFFAOYSA-N 254.245 1.398 10 1 CDCF CN(C)/N=N/c1ccc(C(=O)Nn2cnnc2)cc1 169322953 ZNGVIDGFPGUHON-JQIJEIRASA-N 259.273 1.222 10 1 CDCF O=C(O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O 95588643 HPHGOLOVNRPYCG-UHFFFAOYSA-N 284.223 1.571 10 1 CDCF CC(=O)Oc1cc2cccc(=O)c(O)c2c(O)c1O 206393609 WQKGPJPCPGXRTA-UHFFFAOYSA-N 262.217 1.242 10 1 CDCF CNC(=O)[C@@H]1Nc2c(OC)cccc2[C@H]2C=CC[C@@H]21 1911570839 XRCPEQJBYOOACD-OLUVUFQESA-N 258.321 1.895 10 1 CDCF O=C1C[C@@H](c2ccc(O)c(O)c2)c2ccc(O)c(O)c2O1 1911579392 WTLOQAHFRCNVDH-VIFPVBQESA-N 288.255 1.950 10 1 CDCF O=C1c2cc(O)ccc2C(=O)c2c(O)cc(CO)cc21 13327817 PHLKYEYAMVHICB-UHFFFAOYSA-N 270.240 1.366 10 1 CDCF Nc1ncnc2c1ncn2[C@@H]1CCC(=O)c2cccc(O)c21 1857758274 CHJWIAXGPZSZCM-SECBINFHSA-N 295.302 1.680 10 1 CDCF O=C1C(c2cccc([N+](=O)[O-])c2)=S=C2C=CC=CN12 377806019 OCUKRNIHNBHCMO-UHFFFAOYSA-N 272.285 1.904 10 1 CDCF Cc1nc2nc(O)nc(O)c2cc1Cc1ccc(O)c(O)c1 587560691 IMWYZIRNMFELAN-UHFFFAOYSA-N 299.286 1.746 10 1 CDCF Cc1n(C(C)C)c2c([n+]1C)C(=O)c1ccccc1C2=O 16955008 DXBLYAPUQPIUBE-UHFFFAOYSA-N 269.324 1.977 10 1 CDCF CC1=CC2=NC(=O)/C(=C\Nc3ccc(C)cn3)C(=O)N2C=C1 103277429 FIENZVGIMPCDRJ-FMIVXFBMSA-N 294.314 1.927 10 1 CDCF [N-]=[N+]=NC[C@@H](Cn1cnc2c(N)ncnc21)N=[N+]=[N-] 31500962 KTYUOAXNTIDVKC-YFKPBYRVSA-N 259.237 1.398 10 1 CDCF O=C1C(=O)[C@H](c2ccc(O)cc2)Oc2cc(O)ccc21 957811106 UZGDQZLIKOBROU-HNNXBMFYSA-N 270.240 1.983 10 1 CDCF COC(=O)CNC(=O)[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@@H]12 15952375 ACZIQRGQCDSAQU-JVLSTEMRSA-N 286.331 1.430 10 3 CDCF CN1C(=O)S/C(=C\c2cc(O)c(O)cc2F)C1=O 1857588555 NBNAJSKFUNQDJH-OQFOIZHKSA-N 269.253 1.903 10 1 CDCF OC[C@@H]1O[C@H](c2cccc3cc(O)c(O)cc23)C[C@@H]1O 5922798 RXPQBQNHFXMGHD-KKUMJFAQSA-N 276.288 1.434 10 1 CDCF COC(=O)c1ccnc2c1C(=O)c1ccccc1C2=O 95099466 NIBKSINTNQXMOG-UHFFFAOYSA-N 267.240 1.644 10 1 CDCF biogenic,in-vitro O=C(OCCCCO)OCCc1ccc(O)c(O)c1 1857754746 AHUITLDFCIDEIT-UHFFFAOYSA-N 270.281 1.566 10 1 CDCF COC(=O)CNC(=O)[C@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12 169294653 ACZIQRGQCDSAQU-WBIUFABUSA-N 286.331 1.430 10 1 CDCF O=C1c2ccc(O)c(O)c2O[C@H](c2ccc(O)cc2)[C@H]1O 14728372 WVRVTLSVEGPDPC-UONOGXRCSA-N 288.255 1.481 10 1 CDCF C[C@@H]1CC(=O)C(=O)CCC(=O)O[C@H](C)C/C=C/C(=O)O1 14929434 KXRSFWZMXFAPOS-OTIHIVFHSA-N 282.292 1.118 10 1 CDCF O=C(c1ccccc1)c1ccc(O)c2c1N[C@H](CO)CO2 27557004 MGGZWGHBMWJRSW-LLVKDONJSA-N 285.299 1.788 10 1 CDCF OC[C@@H]1O[C@@H](c2cccc3cc(O)c(O)cc23)C[C@@H]1O 5922800 RXPQBQNHFXMGHD-ZNMIVQPWSA-N 276.288 1.434 10 1 CDCF O=C(O)c1cc(CCc2ccc(O)c(O)c2)cc(=O)o1 15148387 FQGMUXCYVIDQST-UHFFFAOYSA-N 276.244 1.534 10 1 CDCF Cc1cc2cn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c(=O)nc2o1 45370967 ZODKCZVROAFPFE-IVZWLZJFSA-N 291.267 1.257 10 1 CDCF CN(CCO)c1ccc(-c2nc3c[nH]c(=N)cc3[nH]2)cc1 587192763 BXDFMYWFEPFRPA-UHFFFAOYSA-N 283.335 1.466 10 1 CDCF O=C1C(=O)[C@@H](c2cccc(O)c2)Oc2cc(O)ccc21 957811033 KAOFJODNAAROOH-OAHLLOKOSA-N 270.240 1.983 10 1 CDCF O=C(c1cc(O)cc(O)c1)c1cc(O)c(O)c(O)c1 202235525 FGTXPFGSZSWCSF-UHFFFAOYSA-N 262.217 1.446 10 1 CDCF O=C(OCc1cccc(O)c1)c1cc(O)c(O)c(O)c1 66165916 BMVYMSPEXMCDSP-UHFFFAOYSA-N 276.244 1.866 10 1 CDCF COCO/N=[N+](\[O-])N1CCN(c2ccccc2)CC1 40872368 WDLSJXAJLBJJHW-SSZFMOIBSA-N 266.301 1.222 10 1 CDCF Nc1[nH]c(=O)[nH]c(=O)c1/N=N/c1ccccc1Cl 13122870 XGRNDRAMELXJCP-FOCLMDBBSA-N 265.660 1.714 10 1 CDCF Cc1cc(O)cc2c1C(=O)c1c(cc(O)c(O)c1O)C2=O 14760778 KZVLHYYGGGXDIF-UHFFFAOYSA-N 286.239 1.593 10 1 CDCF COc1ccc(CN=[N+]=[N-])cc1C(=O)CC(=O)C(=O)O 13488691 BHESWDLQPPMKLG-UHFFFAOYSA-N 277.236 1.732 10 1 CDCF Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@@H](O)[C@@H]2O)cc1 14643108 JSZRJOLRIBESNT-KWCYVHTRSA-N 290.271 1.331 10 1 CDCF C[C@@H](CCCCN)NC[C@H](O)c1ccc(O)c(O)c1 27716217 ZSOJCZSTSRCFTL-HZMBPMFUSA-N 268.357 1.238 10 1 CDCF CC(=O)n1nc(N)c(/N=N/c2ccc(O)cc2)c1N 299858624 DXWSRZOPVXJJSE-CCEZHUSRSA-N 260.257 1.829 10 1 CDCF COc1c(O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O 14725222 ITLMMMUIWDPRJK-UHFFFAOYSA-N 286.239 1.587 10 1 CDCF biogenic,in-vitro COC(=O)/C=C\C(O)=C1/C(=O)Oc2cc(O)c(O)cc21 207721945 KMDRFFVKFCAYPX-HDOHEQDKSA-N 278.216 1.015 10 1 CDCF CC[C@@H](C)[C@@H]1C(=O)N(CC)c2scn[n+]2C1=O 100963368 ZBGFGHHAZLIHIO-HTQZYQBOSA-N 254.335 1.100 10 1 CDCF CN(CCO)c1ccc(-c2nc3cnncc3[nH]2)cc1 587193300 XUJYHBAEZROEJO-UHFFFAOYSA-N 269.308 1.448 10 1 CDCF O=C1c2cccc(O)c2C(=O)[C@@H]2C(O)=CC(CO)=C[C@H]12 34050903 WUIUMIHLPDAGQF-ZANVPECISA-N 272.256 1.378 10 1 CDCF biogenic,in-vitro O=C(/C=C1\SC(=S)NC1=O)Nc1ccccc1 1772611361 SZBBMYHWEGNZOX-VURMDHGXSA-N 264.331 1.657 10 1 CDCF NCCCCCNC(=O)CCc1ccc(O)c(O)c1 40576895 MIHWQFCDFQPRTE-UHFFFAOYSA-N 266.341 1.276 10 1 CDCF COc1cc(O)c2c(c1O)C(=O)[C@@H](CC(C)=O)[C@H](C)C2=O 299822292 PNLCUSOXXKPMPN-YUMQZZPRSA-N 292.287 1.717 10 1 CDCF NC(=O)c1cccc2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@H]21 2380401 SFECPFRNSUQPBG-VFWDIBGWSA-N 258.277 1.324 10 1 CDCF COC(=O)CNC(=O)[C@@H]1Nc2ccccc2[C@H]2C=CC[C@@H]21 59889250 ACZIQRGQCDSAQU-IFUGULHKSA-N 286.331 1.430 10 3 CDCF O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccccn1 66264009 CTLZYPQPXLGOIB-UHFFFAOYSA-N 290.282 1.497 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccccc1O 102676663 QZBXQRRHJUNDSU-GEUDXBDSSA-N 277.309 1.306 10 1 CDCF CCOC(=O)/C(=C\O)n1c(C)[n+](C)c2ccccc21 136545869 CLRLTVNZFDKVKY-UHFFFAOYSA-O 261.301 1.694 10 1 CDCF N[C@H](CCCCNCc1ccccc1O)C(=O)O 1626580 UMXGVURALLTGGD-LLVKDONJSA-N 252.314 1.064 10 1 CDCF O=C1CC(=O)C(=O)C(c2c[nH]c3cc(Cl)ccc23)C1=O 169717693 KWWRMRKMMPCCKS-UHFFFAOYSA-N 289.674 1.585 10 1 CDCF COC(=O)c1cc(O)c(=O)c2cc(O)c(O)cc2c1 13527329 QERVKDHVQXCXMJ-UHFFFAOYSA-N 262.217 1.103 10 1 CDCF C[C@@H](O)CCC[C@@H]1Cc2c(ccc(O)c2O)C(=O)O1 2356843046 NBFFCYBLWDXBRR-RKDXNWHRSA-N 266.293 1.730 10 1 CDCF Cc1nnc(C)[n+]([O-])c1/C=C/c1ccc(N(C)C)cc1 34418100 ASPIBIMMUQOWLE-JXMROGBWSA-N 270.336 1.963 10 1 CDCF COC(=O)C1=C(c2ccc(O)c(O)c2)C[C@@H]2CC[C@@H]1N2C 169318840 QZZUDVMQVVGVGN-JQWIXIFHSA-N 289.331 1.891 10 1 CDCF CC1(C)C[C@H](O)[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2O1 2356329428 DUTLQMKQGQDTDO-WDMOLILDSA-N 260.289 1.610 10 1 CDCF COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1O 58541820 MKYHYIPISWTZBP-UHFFFAOYSA-N 278.260 1.620 10 1 CDCF C[C@H](O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 5721743 PAKYKQMBPXYCGO-ZETCQYMHSA-N 284.267 1.927 10 1 CDCF O=C1c2ccc(O)cc2C(=O)c2c1ccc(CO)c2O 13327820 MUOKKIBJXZIBHO-UHFFFAOYSA-N 270.240 1.366 10 1 CDCF O=C1c2ncccc2C(=O)c2[nH]c(-c3ccncc3)nc21 1857650001 HRDPSNOPPGOUBU-UHFFFAOYSA-N 276.255 1.642 10 1 CDCF O=C1c2ccc(O)cc2O[C@]1(O)Cc1ccc(O)c(O)c1 13311884 LCHNFNNYVOUXRN-OAHLLOKOSA-N 288.255 1.310 10 1 CDCF O=C1c2nc3n(c2C(=O)c2c1nc1n2CCCC1)CCCC3 28231028 CNOZATBUEXTIEF-UHFFFAOYSA-N 296.330 1.528 10 1 CDCF C[C@H](CCCC(=O)O)NC[C@H](O)c1ccc(O)c(O)c1 27555131 ULTJZVUKHOHQFE-RNCFNFMXSA-N 283.324 1.364 10 1 CDCF C[C@]1(C(=O)O)CSC(c2cccc(O)c2O)=N1 28104172 WWBZMGJXZWIOLT-LLVKDONJSA-N 253.279 1.435 10 1 CDCF CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(C)CCC1=O 12474672 VCACWCKBOLNVKX-NSHDSACASA-N 253.350 1.876 10 3 CDCF C[C@@H](CCO)COC(=O)C=Cc1ccc(O)c(O)c1 2356555082 ISCFZGDGRGXVNJ-JTQLQIEISA-N 266.293 1.673 10 1 CDCF O=C1c2ccc(O)c(O)c2C(=O)N1CCc1ccccc1 45252913 WAKSZKRJMYPBPF-UHFFFAOYSA-N 283.283 1.937 10 1 CDCF CSc1cc(O)cc(S(C)(=O)=O)c1N=NC(N)=O 2356378609 QWZDFNVHXWEVJD-UHFFFAOYSA-N 289.338 1.680 10 1 CDCF NCCc1cc(O)c(O)cc1I 169328074 DETWLUISRHNOMG-UHFFFAOYSA-N 279.077 1.204 10 1 CDCF Cc1cc(C)c2c(/N=N\N3CCOCC3)n[nH]c2n1 102120231 KHAGVRHLHJSBBB-MSUUIHNZSA-N 260.301 1.906 10 1 CDCF O=C1c2cccc(O)c2C(=O)c2c(O)c(O)cc(O)c21 33504028 SZHLXYPGRYGVCD-UHFFFAOYSA-N 272.212 1.284 10 1 CDCF O=C(NCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1 40564129 YHTZUUYSXRKERW-UHFFFAOYSA-N 275.260 1.439 10 1 CDCF O=C1CC(=O)C(=O)C(c2c[nH]c3cccc(Cl)c23)C1=O 169717685 RIFYIVCKWNJVND-UHFFFAOYSA-N 289.674 1.585 10 1 CDCF COC(=O)c1ccccc1N=Nc1c(O)n[nH]c1N 253947781 VODSFIGVXIAVLX-UHFFFAOYSA-N 261.241 1.900 10 1 CDCF O=C1C(=O)[C@H](c2ccc(O)cc2)Oc2c1ccc(O)c2O 957811048 LSVQRFORZCHCRO-AWEZNQCLSA-N 286.239 1.689 10 1 CDCF O=Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O 6583063 AWRYPIXTWQTPSZ-UHFFFAOYSA-N 252.225 1.980 10 1 CDCF O=C1c2cccc(O)c2C2=N[C@@H](CO)Oc3cccc1c32 96937635 XKXLZCWWXRIGHM-GFCCVEGCSA-N 281.267 1.485 10 1 CDCF CN(C)/N=N/c1c(C(N)=O)cnn1[C@H]1CCCCO1 16998788 GBLVQECAVDBWST-ASLCJXLESA-N 266.305 1.241 10 1 CDCF O=C1c2c(O)cc(O)c(O)c2OC[C@@H]1c1ccc(O)cc1 95099475 UAVAZWYMYIZWLU-SECBINFHSA-N 288.255 1.868 10 1 CDCF biogenic,in-vitro Oc1cc(O)c2c(c1)C[C@H](O)[C@H](c1ccc(O)c(O)c1)O2 2356637650 ADRVNXBAWSRFAJ-JSGCOSHPSA-N 290.271 1.546 10 1 CDCF C[C@@H]1Cc2oc3cc(O)c(O)cc3c(=O)c2[C@@H](O)O1 2356758909 QTECNKQTZQWEGC-GMAUIZIOSA-N 264.233 1.156 10 1 CDCF COc1cc(O)c(C(=O)Cc2ccc(O)c(O)c2)cc1O 64549427 FONLSCSNADZCGY-UHFFFAOYSA-N 290.271 1.943 10 1 CDCF CC[C@@H](O)C[C@H]1Cc2cc(O)c(O)c(O)c2C(=O)O1 2356520092 ZQTLRKYJORZHNR-HTQZYQBOSA-N 268.265 1.046 10 1 CDCF O=C1C(c2ccccc2)=S=C2C([N+](=O)[O-])=CC=CN12 377806005 LEXKTSMFVDONOF-UHFFFAOYSA-N 272.285 1.600 10 1 CDCF Cn1ccc2c1CCn1ccnc1C2=C1CCNCC1 13613168 SGFIBQBVOOVDSS-UHFFFAOYSA-N 268.364 1.963 10 1 CDCF CCc1n[n+]2c(s1)N(CC)C(=O)[C@@H](CC)C2=O 100961221 ZHUFRALWGPTCEF-SSDOTTSWSA-N 254.335 1.026 10 1 CDCF COc1cc(O)cc2c1C(=O)[C@@H]1CO[C@@](C)(O)C[C@@H]1C2=O 102077541 QCQLJKHSJCMNNG-FEUHOPSXSA-N 292.287 1.141 10 1 CDCF COc1cc(C(=O)CCC(=O)O)c(O)c(O)c1C 238786456 UYCRMOLFHHCNID-UHFFFAOYSA-N 254.238 1.462 10 1 CDCF O=C1C(=O)[C@H](c2ccc(O)c(O)c2)Oc2ccc(O)cc21 957811116 WBCXGSQTCMLGMO-HNNXBMFYSA-N 286.239 1.689 10 1 CDCF CCOC(=O)CCCn1ccc2cc(O)c(O)cc2c1=O 13800910 RSNKTRYFCVEVQO-UHFFFAOYSA-N 291.303 1.756 10 1 CDCF CCCc1cccc2c(C3C(=O)C(=O)CC(=O)C3=O)c[nH]c12 169717689 CCQREVKSUZTIKC-UHFFFAOYSA-N 297.310 1.884 10 1 CDCF O=C1Cc2cc3c(cc2C(c2ccc(O)cc2)=NN1)OCO3 29544627 UAQQVNXIAZBQNM-UHFFFAOYSA-N 296.282 1.546 10 1 CDCF O=C1NN=C(c2cnns2)/C1=C/c1cc2c([nH]1)CCCC2 28955386 DKPKKVLRRXQGRH-POHAHGRESA-N 299.359 1.663 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@H]1N=Nc1ccccc1C 263592273 KZDYVCZKNAMYNP-JTQLQIEISA-N 275.337 1.909 10 3 CDCF NS(=O)(=O)c1ccc(N=Nc2ccc(O)nc2O)cc1 253947132 NVVKOBSVOCFOEN-UHFFFAOYSA-N 294.292 1.556 10 1 CDCF CC1CCN(c2ccc3c(c2)CN2CC(=O)NC2=N3)CC1 29205901 HOFBVXXLGZCAHH-UHFFFAOYSA-N 284.363 1.856 10 1 CDCF CC(O)=C1C(=O)N2[C@H]3CCCC[C@H]3C(C)(C)N2C1=O 1857621149 VPYMSVROSOBFBT-ZJUUUORDSA-N 264.325 1.755 10 1 CDCF O=C(O)c1cc(CO)c2c(c1)C(=O)c1cccc(O)c1C2=O 2356803143 WTWLZOMESWQFCA-UHFFFAOYSA-N 298.250 1.358 10 1 CDCF CN1CCC2=CC[C@@H]3OC(=O)c4cc(O)c(O)cc4[C@@H]3[C@H]21 2356459713 WUKVVZRDLIZYGM-KKUMJFAQSA-N 287.315 1.755 10 1 CDCF C[C@H](CCOC(=O)c1ccc(O)c(O)c1)[C@@H](O)CC(=O)O 2356486556 WYDDNPSKVRTVFU-KCJUWKMLSA-N 298.291 1.116 10 1 CDCF O=C(O)c1cc(O)c2c(c1)C(=O)c1ccccc1C2=O 6117133 ICBHXKIMYNFEIB-UHFFFAOYSA-N 268.224 1.866 10 1 CDCF biogenic,in-vitro COC(=O)[C@@H]1[C@H](c2ccc(O)c(O)c2)C[C@H]2CC[C@H]1N2C 100912033 KFDFKTMFADMFFP-NWJSVONSSA-N 291.347 1.837 10 1 CDCF C[C@H](CCCCN)NC[C@H](O)c1ccc(O)c(O)c1 27716223 ZSOJCZSTSRCFTL-YGRLFVJLSA-N 268.357 1.238 10 1 CDCF CO[C@@]1(C)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1 2356325374 XINFJHCGZGHLHN-CQSZACIVSA-N 278.260 1.640 10 1 CDCF O=C1c2ncccc2C(=O)c2c1c(C(=O)O)c1ccccn21 1857768577 QUDWWNGZNHQMKG-UHFFFAOYSA-N 292.250 1.808 10 1 CDCF OC1=C[C@H](O)[C@@H](C[C@H](O)Cc2ccc(O)c(O)c2)C(O)=C1 2356736777 MXRRBIYEFLXYFU-XWIASGKRSA-N 294.303 1.266 10 1 CDCF COC(=O)CNC(=O)[C@@H]1Nc2ccccc2[C@H]2C=CC[C@H]21 15952377 ACZIQRGQCDSAQU-IXPVHAAZSA-N 286.331 1.430 10 3 CDCF O=C1C(=O)c2c(nc3cnccn23)-c2ncccc21 28651738 SQKMJSZLUCXAHB-UHFFFAOYSA-N 250.217 1.170 10 1 CDCF CCOC(=O)c1cn[nH]c1/N=[N+](/[O-])c1c[nH]ccc1=O 40379023 FYTQQLJLTWAOOS-FOCLMDBBSA-N 277.240 1.200 10 1 CDCF Nc1ccc(CN[C@@]23O[C@H]4[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)cc1 1857604735 FHDWQUBIYNEMID-UYXRRPAWSA-N 280.371 1.841 10 1 CDCF C[C@H](CCCCO)NC[C@H](O)c1ccc(O)c(O)c1 27717404 XPUGDWFTHMCAPD-YGRLFVJLSA-N 269.341 1.272 10 1 CDCF CCOC(=O)c1noc2c1C(=O)c1ncccc1C2=O 1857749953 STGXNSQQPDARPC-UHFFFAOYSA-N 272.216 1.022 10 1 CDCF O=C1c2c(cc(O)c(O)c2O)OC[C@@H]1c1ccc(O)cc1 34051453 NEJVHMMYJMOAPW-SECBINFHSA-N 288.255 1.868 10 1 CDCF biogenic,in-vitro O=[N+]([O-])c1cc/c(=N\c2ccccc2O)c2no[nH]c1-2 169688955 NHGAKOAOPGBEQV-MDWZMJQESA-N 272.220 1.954 10 1 CDCF O=C(OCCc1cccc(O)c1)c1cc(O)c(O)c(O)c1 28952023 VXELBUJPXRMMLF-UHFFFAOYSA-N 290.271 1.909 10 1 CDCF in-vivo CSC1=NSC2=NC(=O)/C(=C\c3ccc[nH]3)C(=N)N12 28870916 OSZAKJXMCDZFRE-BDWMUDNWSA-N 291.361 1.954 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1cccc(C)c1 102319218 ZGQACFZOCMVJMZ-ZEIZSXSISA-N 275.337 1.909 10 1 CDCF Oc1nc(O)c2cc3c(nc2n1)-c1cc(O)c(O)cc1C3 587560700 IWQQPBPQGHRGJN-UHFFFAOYSA-N 283.243 1.418 10 1 CDCF COc1cc2c(cc1OC)C(=O)c1oc(C=O)cc1C2=O 2356696500 BYIJJCKNMXUKKW-UHFFFAOYSA-N 286.239 1.885 10 1 CDCF O=C1C(=O)[C@H](c2ccccc2O)Oc2ccc(O)cc21 957811088 ROFANPGTDNLHTM-HNNXBMFYSA-N 270.240 1.983 10 1 CDCF CC(=O)Nc1nnc(-c2ccc(O)c(O)c2)s1 1772580675 WFCGUTCKHWPVLS-UHFFFAOYSA-N 251.267 1.575 10 1 CDCF COC(=O)[C@H]1[C@@H](c2ccc(O)c(O)c2)C[C@H]2CC[C@H]1N2C 253644992 KFDFKTMFADMFFP-BLTAXRJOSA-N 291.347 1.837 10 1 CDCF COC(=O)c1ccccc1/N=N\c1c(N)n[nH]c1N 101473875 DOAWSVWPYCYVDI-PFONDFGASA-N 260.257 1.776 10 1 CDCF COC1CN2C(=O)C(c3c(C)cc(C)cc3C)C(=O)N2C1 103274701 HOFCFESXNBGEEK-UHFFFAOYSA-N 288.347 1.310 10 1 CDCF O=C(N[C@H](CO)Cc1ccccc1)c1ccc(O)c(O)c1 220948475 PJPGHPWWCHJZNR-ZDUSSCGKSA-N 287.315 1.431 10 1 CDCF O=C(NCc1cc(O)c(O)c(O)c1)c1ccc(O)cc1O 40563835 WXIBUEWQDOBXGU-UHFFFAOYSA-N 291.259 1.145 10 1 CDCF O=C(NCc1cc(O)c(O)c(O)c1)c1cc(O)cc(O)c1 40556718 RPSYHNZMQVNGDQ-UHFFFAOYSA-N 291.259 1.145 10 1 CDCF NC(=S)/N=N\c1c(O)cc(O)c2nc(O)ccc12 102871775 OBRQAPRZSYQOFM-YPKPFQOOSA-N 264.266 1.679 10 1 CDCF Nc1ncnc2ncc(-c3ccc(O)c(O)c3)nc12 28711134 MNHHWAUMHIWPLO-UHFFFAOYSA-N 255.237 1.080 10 1 CDCF CO[C@H](C)CCOC(=O)c1cc(O)c(O)c(O)c1 1911580726 HOYSUQJWSMXROW-SSDOTTSWSA-N 256.254 1.385 10 1 CDCF CNC(=O)c1cc2c(N3CCOCC3)ccc(OC)c2o1 49049724 BIVUXGQVNZQBIR-UHFFFAOYSA-N 290.319 1.638 10 1 CDCF COc1cc(O)cc2c1C(=O)[C@H]1CO[C@@](C)(O)C[C@H]1C2=O 49803405 QCQLJKHSJCMNNG-HFBDOXOYSA-N 292.287 1.141 10 1 CDCF Cc1ccc2c(c1O)C(=O)c1c(ccc(O)c1O)C2=O 14814144 PIMILOBDOYJYCZ-UHFFFAOYSA-N 270.240 1.887 10 1 CDCF O=C1c2cc(O)c(O)cc2CC[C@@H]1Cc1cnc[nH]1 14946277 ARYMBXLUPQCFRP-SECBINFHSA-N 258.277 1.809 10 1 CDCF O=C1c2ccccc2C(=O)c2[nH]c(-c3cc[n+]([O-])cc3)nc21 1857769826 WBLIZUKUTKEOIQ-UHFFFAOYSA-N 291.266 1.486 10 1 CDCF CC[C@@H](O)C[C@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1 2356517108 XCWDJONCLJQUIX-RKDXNWHRSA-N 282.292 1.349 10 1 CDCF COc1cc(O)c2c(c1)C(=O)[C@H](c1ccccc1)[C@@H](O)C2=O 2356556698 KVTMYBLIBFFNEY-XJKSGUPXSA-N 298.294 1.925 10 1 CDCF CC(=O)C(Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O 40496514 PNLAJNRGHNFIDP-UHFFFAOYSA-N 267.237 1.343 10 1 CDCF O=C1c2ccccc2C(=O)c2oc(-c3nnn[nH]3)cc21 95556619 MYSMTTQIJOHKOE-UHFFFAOYSA-N 266.216 1.235 10 1 CDCF O=S(=O)(/C=C/c1ccc(O)c(O)c1)C[C@@H]1CCCN1 1857605958 BJMBAZDSGUHYFM-ZRQQLDRUSA-N 283.349 1.235 10 1 CDCF Nc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@@H]2[C@H]6[C@@H]5[C@@H]32)cc1 1857555095 UUCJCPQSKNHJQB-WHWCGYEVSA-N 280.371 1.529 10 1 CDCF [N-]=[N+]=N[C@H]1C[C@@H](CO)S[C@@H]1n1cnc2c(N)ncnc21 5941073 YLXJDLTWWNTGDI-VGIXGZPDSA-N 292.328 1.084 10 1 CDCF COc1c(O)cc2c(c1O)C(=O)c1c(coc1C)C2=O 2356328467 VLPLMUXMHOZZID-UHFFFAOYSA-N 274.228 1.783 10 1 CDCF COc1c(O)c(O)cc2c1C(=O)c1ccccc1C2=O 148843413 MMCNLJUGFBKMFY-UHFFFAOYSA-N 270.240 1.882 10 1 CDCF CC(C)(O)[C@H]1Cc2c(O)c(O)cc(/C=C\C(=O)O)c2O1 15263561 DABSIZUNYJTFDJ-UMBAGQNISA-N 280.276 1.270 10 1 CDCF endogenous,in-man CCCC(=O)NS(=O)(=O)c1ccc(/N=N\N(C)C)cc1 101414800 XIXUZLFILBOXAI-SQFISAMPSA-N 298.368 1.852 10 1 CDCF CO[C@@H]1C[C@H](O)[C@@H]2C(=O)c3c(O)cc(C)cc3C(=O)[C@H]2C1 2356491848 RCGQJAZJHLHZBT-VWBVRBGYSA-N 290.315 1.482 10 1 CDCF COc1cc(CC(=O)c2ccc(O)c(O)c2O)ccc1O 64560647 XUFWAUMAXZHSQA-UHFFFAOYSA-N 290.271 1.943 10 1 CDCF Nc1ccc2c(c1)[n+]([O-])c1cc(Cl)ccc1[n+]2[O-] 102779748 DKRLORPFIRXVSV-UHFFFAOYSA-N 261.668 1.495 10 1 CDCF O=C(Cc1cccc(O)c1C(=O)O)c1ccc(O)c(O)c1 72112703 FIXMXSICQFRCLX-UHFFFAOYSA-N 288.255 1.927 10 1 CDCF in-vitro O=C(OCCc1ccc(O)cc1)c1cc(O)c(O)c(O)c1 13438135 WSPSAXWXELZFQI-UHFFFAOYSA-N 290.271 1.909 10 1 CDCF in-vivo Oc1ccccc1CNNC[C@@H](O)COc1ccccc1 169697281 VQXVNZVMRGBRBO-CQSZACIVSA-N 288.347 1.426 10 1 CDCF Cc1ccc(OC(=O)CN2C(=O)CSC2=S)cc1 1772615765 XARJYYJZXJUUNI-UHFFFAOYSA-N 281.358 1.761 10 1 CDCF Cc1cc(O)c2c(c1)C(=O)c1c(O)cc(O)cc1C2=O 14814147 QXGCQVUIZNDQAM-UHFFFAOYSA-N 270.240 1.887 10 1 CDCF O=C1c2c(O)cccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21 35283738 RIYCICFDXLNQPV-UHFFFAOYSA-N 285.211 1.781 10 1 CDCF in-vivo O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccccc1 43017802 WZMLXVHIWPPLEH-UHFFFAOYSA-N 269.256 1.894 10 1 CDCF COC(=O)c1cc(=O)c(O)c2c(O)c(O)c(F)cc2c1 1857572901 HDMKIWORUBIKLL-UHFFFAOYSA-N 280.207 1.243 10 1 CDCF O=C(Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1O 33826583 LJCVUKQHTRALER-UHFFFAOYSA-N 276.244 1.640 10 1 CDCF CCOC(=O)c1[nH]nc2c1C(=O)c1ccccc1C2=O 5479602 JHYNFTZWBJKHSN-UHFFFAOYSA-N 270.244 1.362 10 1 CDCF Oc1cc(O)c(C[C@@H](O)Cc2ccc(O)c(O)c2)c(O)c1 15113812 OFUFTNROAPAIQL-VIFPVBQESA-N 292.287 1.361 10 1 CDCF biogenic,in-vitro C[C@H](CCCCCN)NC[C@H](O)c1ccc(O)c(O)c1 27720593 LQLPNJPSFBUTTK-ABAIWWIYSA-N 282.384 1.628 10 1 CDCF O=Cc1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857745005 NPABCQFFQVXDLG-UHFFFAOYSA-N 288.240 1.639 10 1 CDCF CN(C)CCCc1c[nH]c2c1C(=O)c1ccncc1C2=O 71341694 LNYZTFOGOFMYKF-UHFFFAOYSA-N 283.331 1.679 10 1 CDCF OC[C@H]1O[C@@H](c2cccc3cc(O)c(O)cc23)C[C@@H]1O 31897327 RXPQBQNHFXMGHD-RRFJBIMHSA-N 276.288 1.434 10 1 CDCF CN(C)CCc1c[nH]c2cc(O)c(Cn3cncn3)cc12 36401375 YQPPJBHQJWSUTE-UHFFFAOYSA-N 285.351 1.617 10 1 CDCF world O=C(O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 13481221 UPIHXGUNPJWCON-UHFFFAOYSA-N 284.223 1.571 10 1 CDCF CN(C)/[N+]([O-])=N/Oc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-] 34639595 MVJLIJLGZJUMSZ-UVTDQMKNSA-N 289.179 1.375 10 1 CDCF CNC[C@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@H]1C 95662812 CKFQXWNXWHCERA-IAQYHMDHSA-N 291.395 1.441 10 1 CDCF [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(Cl)ncnc32)O[C@H]1CO 72119712 QKURCIZSRGKMAS-VQVTYTSYSA-N 295.690 1.438 10 1 CDCF C[N+](C)(C)Cc1cc(O)c(C[N+](C)(C)C)cc1O 40556577 YDPOMAVLJIQLQF-UHFFFAOYSA-P 254.374 1.510 10 1 CDCF O=C1c2nc3n(c2C(=O)c2nc4n(c21)CCCC4)CCCC3 84617112 LYIVXRPKIIYVOQ-UHFFFAOYSA-N 296.330 1.528 10 1 CDCF Oc1nc(O)c2ccc(-c3sccc3O)nc2n1 587564065 YLJJIVMPTPTQQF-UHFFFAOYSA-N 261.262 1.870 10 1 CDCF O=c1c2cc(O)cc(O)c2oc2ccc(O)c(O)c12 14764198 TXZJFHOZUHJSHB-UHFFFAOYSA-N 260.201 1.769 10 1 CDCF CN1CCN(Cc2c(O)ccc3ccc(=O)oc23)CC1 29062878 SRSKAFGXTHPMJP-UHFFFAOYSA-N 274.320 1.246 10 1 CDCF Oc1cc(O)c2c(c1)C[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2 214514619 IUIXNLXBIRTHMO-XHDPSFHLSA-N 288.299 1.752 10 1 CDCF CN(CCO)c1ccc(-c2nc3nccc(N)c3[nH]2)cc1 587193006 OUJSLAHQKGESQB-UHFFFAOYSA-N 283.335 1.636 10 1 CDCF Nc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 13580763 DYYWRJJFIZMWBP-UHFFFAOYSA-N 292.302 1.198 10 1 CDCF OCc1cc(O)c(O)cc1Cc1ccc(O)c(O)c1 28979754 ICHHNWYBLKUNGP-UHFFFAOYSA-N 262.261 1.592 10 1 CDCF COC(=O)c1noc2c1C(=O)c1ccccc1C2=O 45371045 IPKNQIJCDYJESE-UHFFFAOYSA-N 257.201 1.237 10 1 CDCF O=C(CNc1ccccc1)NCCc1ccc(O)c(O)c1 137537485 IWRWXNSJGXPMSW-UHFFFAOYSA-N 286.331 1.869 10 1 CDCF CCc1[nH]cnc1CSCCC(=N)NC(N)=O 27985344 FDTQTLVHYBVNQM-UHFFFAOYSA-N 255.347 1.241 10 1 CDCF C[C@]1(O)CC[C@H](O)[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@H]12 2356745524 ITNYHNKTEXYZKM-GUYJKWIASA-N 292.331 1.464 10 1 CDCF COc1cc(N)ccc1C1(O)C(=O)c2ccccc2C1=O 98084407 CXHBZMJBSQPGMB-UHFFFAOYSA-N 283.283 1.544 10 1 CDCF C[C@H](O)CNc1nc(N)nc(O)c1N=Nc1ccccc1 263612086 XUNSBHWOZRDXNX-QMMMGPOBSA-N 288.311 1.973 10 1 CDCF COc1c(O)c(O)c2oc(=O)ccc2c1C/C=C(\C)CO 14616068 TVDZWFVHDNZOKZ-FPYGCLRLSA-N 292.287 1.694 10 1 CDCF Cc1ccc2c(c1O)C(=O)c1c(cc(O)c(O)c1O)C2=O 14760787 AQEJBANJFDNKHW-UHFFFAOYSA-N 286.239 1.593 10 1 CDCF in-vitro NC1=NC(=O)/C(=C/c2ccc(O)c(C(=O)O)c2)S1 38778066 GTTZXZVGPMJYID-YWEYNIOJSA-N 264.262 1.019 10 1 CDCF CCCCC[C@H](O)/C=C/[N+]([O-])=N/[C@@H](COC)[C@H](C)O 95576708 GCPVNKGMEZZCJD-QTTXLXORSA-N 274.361 1.800 10 1 CDCF COc1c(O)cc2c(c1O)C(=O)c1c(c[nH]c1C)C2=O 2356743846 HTWQLBCQBLVVQG-UHFFFAOYSA-N 273.244 1.518 10 1 CDCF Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)C[C@H]2O)cc1O 13537293 TXULLYMENMRLHL-OCCSQVGLSA-N 290.271 1.546 10 1 CDCF C[C@@H](NCc1c(O)ccc2ccc(=O)oc12)C(=O)O 17257077 MUJGCPFWXPVGGO-SSDOTTSWSA-N 263.249 1.061 10 1 CDCF CC1(C)OC(=O)C(=CNc2ccc3cn[nH]c3c2)C(=O)O1 102039183 VYLBWHXCOHFTRN-UHFFFAOYSA-N 287.275 1.695 10 1 CDCF OC[C@H]1O[C@H](c2cccc3cc(O)c(O)cc23)C[C@@H]1O 31897331 RXPQBQNHFXMGHD-SOUVJXGZSA-N 276.288 1.434 10 1 CDCF Cc1ccc(S(=O)(=O)N[C@H](C(=O)C=[N+]=[N-])C(C)C)cc1 26672020 JCAMCDHATRFPBQ-ZDUSSCGKSA-N 295.364 1.168 10 1 CDCF COc1cc(O)c2c(c1)C(=O)c1c(coc1[C@H](C)O)C2=O 1911586708 QAGJHKNOWPGTFB-LURJTMIESA-N 288.255 1.823 10 1 CDCF O=C1c2ccccc2C(=O)c2c(O)cc(CO)cc21 6117135 UZLMVCOKWZNITE-UHFFFAOYSA-N 254.241 1.660 10 1 CDCF biogenic,in-vitro O=C(Cn1cnc(Br)c1)c1ccc(O)c(O)c1 45364902 SIKHMRZZDLWBKR-UHFFFAOYSA-N 297.108 1.940 10 1 CDCF O=Cc1cc(O)c(C=O)c(C(=O)c2cccc(O)c2O)c1 22807 SZNCPOMWHKSBFW-UHFFFAOYSA-N 286.239 1.659 10 1 CDCF biogenic Cc1nc(NC2(O)C(=O)c3ccccc3C2=O)cs1 40874999 NSHNNDMBSSKYOZ-UHFFFAOYSA-N 274.301 1.631 10 1 CDCF Cc1cc(=O)[nH]c(/N=N/Cc2ccc(O)c(O)c2)n1 169688981 XADCDTDDJWNNAV-DTQAZKPQSA-N 260.253 1.773 10 1 CDCF Nc1ccc(-n2cc(-c3cc(O)cc(O)c3)nn2)cc1 28567839 NZGHZARBMOTTEI-UHFFFAOYSA-N 268.276 1.928 10 1 CDCF COC(=O)CSc1nnc(-c2ccc(O)c(O)c2)o1 1857748809 DXGLGTYMQFKAFU-UHFFFAOYSA-N 282.277 1.413 10 1 CDCF CC(C)=CC[C@@]12O[C@H]1C(=O)c1c(O)ccc(O)c1C2=O 1617237 TWESJUCJKWFWQV-GJZGRUSLSA-N 274.272 1.971 10 1 CDCF endogenous,in-man O=C1C[C@H](c2ccc(O)c(O)c2)c2ccc(O)c(O)c2O1 1911579391 WTLOQAHFRCNVDH-SECBINFHSA-N 288.255 1.950 10 1 CDCF CCC(=O)N(CC)[C@@H]1C(=O)C(=O)c2ccccc2C1=O 13154440 JOQBJIZODSHWDW-LBPRGKRZSA-N 273.288 1.262 10 1 CDCF O=C(O)c1c(O)c(O)cc2nc3cccc(O)c3nc12 14817718 YRALVZSNGOJWCS-UHFFFAOYSA-N 272.216 1.598 10 1 CDCF Cc1nnc(N)nc1/C=C\c1ccc(N(C)C)cc1 5582412 TWTCODGXDACPQI-TWGQIWQCSA-N 255.325 1.999 10 1 CDCF COC(=O)Cc1nc2cc(Cl)ccc2oc1=O 4204988 UHTORUJRHIDGRZ-UHFFFAOYSA-N 253.641 1.557 10 1 CDCF O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 36387491 RKSORIGFRQYENG-AUTRQRHGSA-N 259.261 1.923 10 1 CDCF C[C@H](O)CCC[C@H]1Cc2c(ccc(O)c2O)C(=O)O1 2356843045 NBFFCYBLWDXBRR-IUCAKERBSA-N 266.293 1.730 10 1 CDCF O=c1ccc(-c2cccc(O)c2O)c(O)c(O)c1O 13775882 QNMGRXIXEVVTBV-UHFFFAOYSA-N 262.217 1.242 10 1 CDCF CN(N=Nc1[nH]cnc1C(N)=O)C1CCCCC1 254096459 RHFNBVHPCYWCNV-UHFFFAOYSA-N 250.306 1.772 10 1 CDCF O=Cc1ccc2c(c1)C(=O)c1c(O)cc(C=O)cc1C2=O 14442984 XUAOROSXSXHGPY-UHFFFAOYSA-N 280.235 1.793 10 1 CDCF O=C1c2c(O)cccc2C(=O)[C@@H]2C=C(CO)C(O)=C(O)[C@@H]12 1772618757 XOVHNQJNRBTAHZ-LDYMZIIASA-N 288.255 1.264 10 1 CDCF O=C(CCN1CCCC1)c1ccc(O)c(O)c1[N+](=O)[O-] 13677666 PJAYEWJQFSLOFS-UHFFFAOYSA-N 280.280 1.675 10 1 CDCF CN(C)CCc1c[nH]c2c1C(=O)c1ccncc1C2=O 71341288 UJXGEAZSCCHOID-UHFFFAOYSA-N 269.304 1.289 10 1 CDCF O=C1C(=O)[C@H](c2ccccc2O)Oc2c1ccc(O)c2O 957811062 NUFXAMSAGQJJST-AWEZNQCLSA-N 286.239 1.689 10 1 CDCF Cc1c(O)cc2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O 14760877 PPPZPUPPGQRSKR-UHFFFAOYSA-N 286.239 1.593 10 1 CDCF Oc1ccc([C@@H]2Oc3cc(O)c(O)c(O)c3C[C@@H]2O)cc1 2356759067 GKDHYSKDSYSTEB-NHYWBVRUSA-N 290.271 1.546 10 1 CDCF O=C(CN1C(=O)CSC1=S)Oc1ccccc1 1772656063 UIGBCEYOILPCDD-UHFFFAOYSA-N 267.331 1.452 10 1 CDCF O=C(O)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1 39415211 MTROHIGOWZPNBE-UHFFFAOYSA-N 280.261 1.244 10 1 CDCF O=C1c2ccccc2O[C@H](c2cccc(O)c2O)[C@H]1O 1772635503 AHLOQKMQLYNCDD-LSDHHAIUSA-N 272.256 1.775 10 1 CDCF O=Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O 3918875 NSGZEHPFOUCUHD-UHFFFAOYSA-N 268.224 1.686 10 1 CDCF biogenic,in-vitro COc1c(O)cc(O)c2c1C(=O)c1c(O)cccc1C2=O 223533500 RFJUMUSVULHSGA-UHFFFAOYSA-N 286.239 1.587 10 1 CDCF O=C1c2ccccc2C(=O)c2[nH]c(-c3cn[nH]c3)nc21 1857764143 XIMWOFXCAMHUQX-UHFFFAOYSA-N 264.244 1.575 10 1 CDCF O=C(OCc1ccc([N+](=O)[O-])o1)c1ccc(O)c(O)c1 103238838 WYDVPXYGDFFEPG-UHFFFAOYSA-N 279.204 1.956 10 1 CDCF Oc1cc(O)c(O)c(C[C@@H]2O[C@@H]2c2ccc(O)c(O)c2)c1 238747284 UUHQJPXVSOKZTJ-DZGCQCFKSA-N 290.271 1.897 10 1 CDCF Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccccc1 169691655 JESNAJSWZPKMBR-BUHFOSPRSA-N 261.310 1.992 10 1 CDCF O=Cc1c(O)cc2c(c1O)C(=O)c1ccc(O)cc1C2=O 200559586 HSDGCNFCRNEMAE-UHFFFAOYSA-N 284.223 1.391 10 1 CDCF COc1cc2c(c(O)c1O)C(=O)c1c(coc1C)C2=O 2356327608 FEHALESAZWZNHA-UHFFFAOYSA-N 274.228 1.783 10 1 CDCF CO[C@@H]1C[C@H](O)[C@H]2C(=O)c3c(O)cc(C)cc3C(=O)[C@@H]2C1 2356491852 RCGQJAZJHLHZBT-ZQYILIGKSA-N 290.315 1.482 10 1 CDCF COc1ccc(N2CCN(C(=O)n3nccn3)CC2)cc1 205849538 SFVDQUURCNPSNH-UHFFFAOYSA-N 287.323 1.077 10 3 CDCF Cc1ccc([C@H]2[C@H](C)COC(=O)[C@H]2O)c(O)c1O 38272993 BUYWZUSDDLWZNM-GMEUVTARSA-N 252.266 1.044 10 1 CDCF Oc1cc(O)c2c(c1)C[C@@H](c1ccc(O)c(O)c1)[C@@H](O)O2 2356436321 IIHFFTDIMBHKNG-BONVTDFDSA-N 290.271 1.546 10 1 CDCF Cn1c(=O)n(Cc2ccccc2O)c2ncccc21 621430395 UCMRIXSNHDMHGO-UHFFFAOYSA-N 255.277 1.489 10 1 CDCF Cc1c(O)c(O)cc(C(=O)CCC=CCO)c1O 2356325188 NBNARSZVIIGOEU-UHFFFAOYSA-N 252.266 1.623 10 1 CDCF C[C@H](CCCCCN)NC[C@@H](O)c1ccc(O)c(O)c1 27720579 LQLPNJPSFBUTTK-IAQYHMDHSA-N 282.384 1.628 10 1 CDCF CC[C@H](O)C[C@H]1Cc2cc(O)c(O)c(O)c2C(=O)O1 238735708 ZQTLRKYJORZHNR-JGVFFNPUSA-N 268.265 1.046 10 1 CDCF COC(=O)c1sc2nc(C)c(NC(C)=O)cc2c1N 1857612669 SOZLIRIGTVLGDS-UHFFFAOYSA-N 279.321 1.932 10 1 CDCF O=c1c2cc(O)c(O)cc2oc2cc(O)c(O)cc12 14764598 FBMMWMPAZUAGMX-UHFFFAOYSA-N 260.201 1.769 10 1 CDCF [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1CO 45337118 QKURCIZSRGKMAS-RRKCRQDMSA-N 295.690 1.438 10 1 CDCF COc1cc2c(cc1C)[C@](O)(C(C)C)C(=O)C(=O)[C@@]2(C)O 95563791 SSMLCQMNNLXFLS-JKSUJKDBSA-N 292.331 1.207 10 1 CDCF Cc1nc2c(n1CCN(C)C)C(=O)c1ccccc1C2=O 1633186 ODKAVAWAZBASLO-UHFFFAOYSA-N 283.331 1.529 10 1 CDCF O=C(Cc1ccc(O)cc1)c1cc(O)c(O)cc1O 42892309 ZSNPXDOZFBJHSP-UHFFFAOYSA-N 260.245 1.934 10 1 CDCF O=S(=O)(/C=C/c1ccc(O)c(O)c1)CC1CC1 1857569872 PEVIRBWXMPUELC-AATRIKPKSA-N 254.307 1.893 10 1 CDCF CNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O 27199809 FXOMCQMRHRJJTN-UHFFFAOYSA-N 288.303 1.775 10 1 CDCF O=C(/C=C/c1ccc(O)c(O)c1)OCCCO[N+](=O)[O-] 84742319 ZOJYDKFPBCFUES-HWKANZROSA-N 283.236 1.253 10 1 CDCF OCc1ccc([C@@H]2OCCc3cc(O)c(O)cc32)o1 2356401219 XECOSGWOLIQEEO-CQSZACIVSA-N 262.261 1.845 10 1 CDCF O=C1c2cc(O)cc(O)c2C(=O)[C@@H]1c1ccc(O)cc1 136762587 GXKXWCKNQMYETG-GFCCVEGCSA-N 270.240 1.966 10 1 CDCF O=C1c2cc(O)c(O)cc2C(=O)c2c(O)cccc21 21988818 ZEAAMWNTIXIDRE-UHFFFAOYSA-N 256.213 1.579 10 1 CDCF COC(=O)NCCc1n[nH]c2c1C(=O)c1ccccc1C2=O 45337386 JUNIKNGGNCODFZ-UHFFFAOYSA-N 299.286 1.084 10 1 CDCF N=c1ncc(-c2nc3c([nH]2)C(=O)c2ccccc2C3=O)c[nH]1 1857771207 BZVPDGVNDWBMOW-UHFFFAOYSA-N 291.270 1.055 10 1 CDCF O=C1NN=C(c2cnccn2)/C1=C/c1cc2ccccc2[nH]1 28455546 KTIKMSCXEMTDLS-WQLSENKSSA-N 289.298 1.875 10 1 CDCF CN(C)c1cc2c(cc1Cl)NC1=NC(=O)CN1C2 29206924 HAEDXISKQCOTLB-UHFFFAOYSA-N 264.716 1.530 10 1 CDCF Oc1cc2c(cc1O)[C@H]1Cc3cc(O)c(O)cc3[C@@H](C2)N1 27719372 FXFLVMCXSZBKTH-VXGBXAGGSA-N 285.299 1.993 10 1 CDCF CN(CCO)c1ccc(-c2nc3c(=N)[nH]ccc3[nH]2)cc1 587193296 XQJGRFGFGZNSHK-UHFFFAOYSA-N 283.335 1.466 10 1 CDCF O=c1c2cc(O)c(O)c(O)c2oc2cccc(O)c12 14764555 GSHVAZATHVNJGI-UHFFFAOYSA-N 260.201 1.769 10 1 CDCF COC(=O)[C@@H]1[C@@H](c2ccc(O)c(O)c2)C[C@@H]2CC[C@H]1N2C 27408645 KFDFKTMFADMFFP-FUTJPDQTSA-N 291.347 1.837 10 1 CDCF O=C(NN1Cc2ccc(O)c(O)c2C1=O)c1ccccc1 28966937 YIWOFHXSBHZNPJ-UHFFFAOYSA-N 284.271 1.399 10 1 CDCF Nc1nc(O)nc(O)c1/N=N\c1ccc(C(=O)O)cc1 102391227 LJWBAFKWGIMQNJ-NXVVXOECSA-N 275.224 1.584 10 1 CDCF Cc1cc(O)c(O)c2oc(C[C@H](C)O)cc(=O)c12 2356326405 WTBXKSIEZUHVJB-ZETCQYMHSA-N 250.250 1.436 10 1 CDCF O=C1c2sc3nccn3c2C(=O)c2c(O)ccc(O)c21 26022262 DTFDNBUNRQJSRF-UHFFFAOYSA-N 286.268 1.582 10 1 CDCF O=C1C(=O)c2c(nc3ccccn23)-c2ncncc21 96933185 VCBYHVNIQZEDNM-UHFFFAOYSA-N 250.217 1.170 10 1 CDCF O=C1CC(=O)N(c2cn3c(-c4ccccc4)csc3n2)N1 103259618 CMFWVJNPMHBBTI-UHFFFAOYSA-N 298.327 1.831 10 1 CDCF O=C(c1ccc(O)c(O)c1)[C@@H](CO)c1ccc(O)c(O)c1 238742573 KNFBTTLFJUCUIB-JTQLQIEISA-N 290.271 1.468 10 1 CDCF O=C1c2ccsc2C(=O)c2c1ccc(CO)c2O 299832407 FWQGRYAAGPACGO-UHFFFAOYSA-N 260.270 1.721 10 1 CDCF CC(=O)OCc1occ2c1C(=O)c1c(O)cccc1C2=O 14455236 OYCTYROBRSPREE-UHFFFAOYSA-N 286.239 1.824 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccc(O)cc1 102732299 UWAZOHPSNXWCDY-WMUVVQJISA-N 277.309 1.306 10 1 CDCF CC(C)NC[C@H](O)COc1cc(O)c(O)c2c1CCCC2 169319538 DUOVMLRRWYUSBE-NSHDSACASA-N 295.379 1.714 10 1 CDCF Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(O)cc1 169688563 OKRIFKBITKHDAY-BUHFOSPRSA-N 277.309 1.698 10 1 CDCF CCC(=O)N1C(=O)C(CC)(CC)C(=O)N1C(=O)CC 1648835 BTKHZIHXSAKXCF-UHFFFAOYSA-N 268.313 1.252 10 1 CDCF Cc1ccc2[nH]cc(C3C(=O)C(=O)CC(=O)C3=O)c2c1 169717695 RJSVJFSHHQISSF-UHFFFAOYSA-N 269.256 1.240 10 1 CDCF CN(C)C(=O)n1nnc(-c2ccc(-n3cccc3)cc2)n1 96258089 SXKHTHYCJHEGLV-UHFFFAOYSA-N 282.307 1.661 10 1 CDCF Nc1ccc(Nc2ncnc3[nH]ccc(=O)c23)cc1 144572159 BFTHOXJTVVNGKB-UHFFFAOYSA-N 253.265 1.644 10 1 CDCF O=C(NCc1ccc(O)c(O)c1)c1ccc(O)cc1 103234386 XLCIIEQZJFQZBZ-UHFFFAOYSA-N 259.261 1.733 10 1 CDCF O=C1OCc2cc(O)c(O)cc2-c2cc(O)cc(O)c21 2356847552 OXOMHQLEJGIXES-UHFFFAOYSA-N 274.228 1.846 10 1 CDCF Cc1cc2c(cn1)C(=O)c1c(O)cc(O)cc1C2=O 13378786 DMYUIQAFBNMGTM-UHFFFAOYSA-N 255.229 1.577 10 1 CDCF C[C@@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O 6037073 XJGFVZBTNKODFQ-ZCFIWIBFSA-N 258.229 1.814 10 1 CDCF biogenic,in-vitro O=C(O)C[C@@H]1Oc2c(occc2=O)-c2c1ccc(O)c2O 210805768 KJBQNQLALSAMQK-VIFPVBQESA-N 290.227 1.626 10 1 CDCF O=[N+]([O-])c1ccc(CO/N=[N+](\[O-])N2CCCC2)cc1 96932939 OXAGONNCVMEQQL-QINSGFPZSA-N 266.257 2.000 10 1 CDCF COc1cc2c(c(C=O)c1O)C(=O)c1ccccc1C2=O 13481216 HVUGIQFJZPPVFK-UHFFFAOYSA-N 282.251 1.989 10 1 CDCF COc1cc(O)cc2c1C(=O)c1cnc(C)cc1C2=O 1857754806 TZNGZPSBZUFCQP-UHFFFAOYSA-N 269.256 1.880 10 1 CDCF O=C1c2cc(O)c(O)c(O)c2C(=O)c2cccc(O)c21 14725209 JIIAPRPZEBHUFV-UHFFFAOYSA-N 272.212 1.284 10 1 CDCF Oc1ccc(C[C@H](O)Cc2ccc(O)c(O)c2)c(O)c1 13340326 RLSXTACYMCPKSB-GFCCVEGCSA-N 276.288 1.655 10 1 CDCF biogenic,in-vitro [N-]=[N+]=NCc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1 5580162 BUYOVSHDKNGGOT-UHFFFAOYSA-N 258.241 1.617 10 1 CDCF CN1C(=O)NC(=O)[C@@H](N=Nc2ccc(Cl)cc2)C1=O 263591445 OQKPXOAGYJAOSM-MRVPVSSYSA-N 280.671 1.501 10 3 CDCF O=C(O)Cc1ccc2c(c1O)C(=O)c1sccc1C2=O 299835263 XDJPJYAISOJRDF-UHFFFAOYSA-N 288.280 1.856 10 1 CDCF CCCCN(/N=N\c1nonc1OC)c1nonc1OC 13468441 KDAGDSWPJPHLFX-WJDWOHSUSA-N 297.275 1.775 10 1 CDCF NC(=S)/N=N/c1c(O)cc(O)c2[nH]c(=O)ccc12 17020920 OBRQAPRZSYQOFM-BUHFOSPRSA-N 264.266 1.267 10 1 CDCF O=C1c2ccccc2-c2nnc(Cn3ccnc3)cc21 13586711 GFPNFJWMHLRZIW-UHFFFAOYSA-N 262.272 1.933 10 1 CDCF O=c1cc(Cc2ccc(O)c(O)c2)nc2cccc(O)n12 28711583 UVEXMMZNYHBCJO-UHFFFAOYSA-N 284.271 1.402 10 1 CDCF COc1ccc2c(c1O)C(=O)[C@H](OC)[C@@H](C)C2=O 2356713875 UZJJBBNPEYBKCH-DAZKTRTLSA-N 250.250 1.431 10 1 CDCF N[C@@H](Cc1ccc(O)cc1)c1ccc(O)c(O)c1O 40791303 DKCWODNUYJOVGK-NSHDSACASA-N 261.277 1.752 10 1 CDCF O=C(NCc1ccc(O)cc1O)c1ccc(O)c(O)c1 40564108 QWXDIFRZEIADFB-UHFFFAOYSA-N 275.260 1.439 10 1 CDCF in-vivo O=C1c2cc(CO)cc(O)c2C(=O)c2cc(O)cc(O)c21 2356339937 BYDAZTJBFVZRHM-UHFFFAOYSA-N 286.239 1.071 10 1 CDCF NS(=O)(=O)c1ccc(N=Nc2cccnc2O)cc1 261189296 YMXPGZWXEOXPLM-UHFFFAOYSA-N 278.293 1.850 10 1 CDCF O=C1c2cccc(O)c2C(=O)[C@H]2C(O)=C(O)C(CO)=C[C@@H]12 1772618755 XOVHNQJNRBTAHZ-KCJUWKMLSA-N 288.255 1.264 10 1 CDCF O=C1c2cccc(O)c2C(=O)[C@H]2C(O)=C(O)C(CO)=C[C@H]12 1772618756 XOVHNQJNRBTAHZ-KWQFWETISA-N 288.255 1.264 10 1 CDCF Cn1c(=O)c2ccccc2c(=O)n1CCCN=[N+]=[N-] 169350354 FOJCZOQQXVMXEL-UHFFFAOYSA-N 259.269 1.401 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@H]1N=Nc1ccccc1 253966799 PQYCXBIKLGOVNX-VIFPVBQESA-N 261.310 1.601 10 3 CDCF O=C1NC(=O)C(c2ccc(O)c(O)c2)=C1c1ccccc1 34874665 AGSCBZRFFRZCGJ-UHFFFAOYSA-N 281.267 1.665 10 1 CDCF O=C1c2ccc(O)c(O)c2C(=O)N1C1Cc2ccccc2C1 45300085 PHBLGVUHSYEHPB-UHFFFAOYSA-N 295.294 1.861 10 1 CDCF CC1(C)C[C@H](O)[C@H]2C(=O)c3ccccc3C(=O)[C@H]2O1 2356329427 DUTLQMKQGQDTDO-MJVIPROJSA-N 260.289 1.610 10 1 CDCF NC(=O)c1cccc2c1N[C@@H](C(=O)O)[C@@H]1CC=C[C@@H]21 169365617 SFECPFRNSUQPBG-LPBBDHJYSA-N 258.277 1.324 10 1 CDCF COc1cc(O)c2c(c1O)C(=O)[C@H](CC(C)=O)[C@H](C)C2=O 2356720984 PNLCUSOXXKPMPN-JGVFFNPUSA-N 292.287 1.717 10 1 CDCF CC1=C[C@@]2(CC(=O)c3c(O)cccc3C2=O)OC1=O 85994986 BGOVNUCHPNGGIE-AWEZNQCLSA-N 258.229 1.403 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccccc1 102520215 PQYCXBIKLGOVNX-WMUVVQJISA-N 261.310 1.601 10 1 CDCF [N-]=[N+]=N[C@@H]1C[C@@H](CO)S[C@@H]1n1cnc2c(N)ncnc21 27655430 YLXJDLTWWNTGDI-ZTNVNUCQSA-N 292.328 1.084 10 1 CDCF Cc1[nH]cnc1CSCCNC1=NCC(O)=C1 101325184 YXWFXMNVCAALIP-UHFFFAOYSA-N 252.343 1.395 10 1 CDCF COc1cc(O)c2c(c1)C(=O)c1c(O)cccc1C2=O 221025961 PVXBBDTWZMBDDU-UHFFFAOYSA-N 270.240 1.882 10 1 CDCF CN(CCO)c1ccc(-c2nc3ncncc3[nH]2)cc1 587192747 BGADXHXMWHWFRA-UHFFFAOYSA-N 269.308 1.448 10 1 CDCF Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)C=[N+]=[N-])cc1 26674209 IHIVXGCKDFDFRF-LBPRGKRZSA-N 293.348 1.018 10 1 CDCF O=C(CN1CCSCC1)c1cc(O)c(O)c([N+](=O)[O-])c1 13585725 CVCSFKCPWKPAGO-UHFFFAOYSA-N 298.320 1.238 10 1 CDCF COC(=O)CNC(=O)[C@H]1Nc2ccccc2[C@H]2C=CC[C@@H]12 15952378 ACZIQRGQCDSAQU-HCKVZZMMSA-N 286.331 1.430 10 1 CDCF COc1cc(O)c2c3c(c(O)c(O)c(C)c13)C(=O)O[C@@H]2O 2356854178 RMKIYSBIGZPJDJ-ZDUSSCGKSA-N 292.243 1.435 10 1 CDCF Oc1ccc([C@@H]2Oc3cc(O)c(O)c(O)c3C[C@H]2O)cc1 2356759066 GKDHYSKDSYSTEB-ABAIWWIYSA-N 290.271 1.546 10 1 CDCF CCc1nc2c(nc1CC)C(=O)c1nccnc1C2=O 27526167 FUXQHNQLIGPSAE-UHFFFAOYSA-N 268.276 1.167 10 1 CDCF O=C(O)c1cccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@H]21 3999427 SHWAPMMNOZJRKU-FDOIEUKUSA-N 259.261 1.923 10 1 CDCF O=C(O)c1cccc2c1C(=O)c1c(O)ccc(O)c1C2=O 111468761 VCUNERPMTLAYQR-UHFFFAOYSA-N 284.223 1.571 10 1 CDCF O=C(O)CCCCc1cc(O)c(O)c([N+](=O)[O-])c1 27897037 MJUWWBJMGJMFRR-UHFFFAOYSA-N 255.226 1.803 10 1 CDCF O=c1c2cc(O)c(O)cc2oc2c(O)cc(O)cc12 238777134 FVFAEVLFYUKEPT-UHFFFAOYSA-N 260.201 1.769 10 1 CDCF O=C1CN2Cc3cc(N4CCCCC4)ccc3NC2=N1 5162076 MNVCNERGJZWWAO-UHFFFAOYSA-N 270.336 1.801 10 1 CDCF O=C(NCc1ccc(O)c(O)c1)c1cc(O)cc(O)c1 40563798 CAHONFUQEGDOJF-UHFFFAOYSA-N 275.260 1.439 10 1 CDCF Nc1ccc(COc2ccc3c(c2)CCc2nnnn2-3)cc1 103219338 VVKKYGDZGUJCKR-UHFFFAOYSA-N 293.330 1.922 10 1 CDCF Cc1cc(C)c(C2C(=O)N3CCCN3C2=O)c(C)c1 103274650 RGNKFTBAFPJNEW-UHFFFAOYSA-N 258.321 1.685 10 1 CDCF C[C@H](CCO)COC(=O)/C=C/c1ccc(O)c(O)c1 238738465 ISCFZGDGRGXVNJ-RXNUUUNCSA-N 266.293 1.673 10 1 CDCF biogenic,in-vitro COCCOC(=O)N1C/C(=C(\C)CN=[N+]=[N-])C1=O 26375611 NMRNCPYILZKIEF-FPLPWBNLSA-N 254.246 1.238 10 1 CDCF CCN1C(=O)[C@@H](CC(C)C)C(=O)[n+]2ncsc21 100951517 KBSGQWASNUYAEX-MRVPVSSYSA-N 254.335 1.100 10 1 CDCF CN1CCC2=CC[C@H]3OC(=O)c4cc(O)c(O)cc4[C@H]3[C@@H]21 238768467 WUKVVZRDLIZYGM-RBSFLKMASA-N 287.315 1.755 10 1 CDCF O=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1O 1857623005 CAAFDHKQRXOTLT-UHFFFAOYSA-N 280.283 1.854 10 1 CDCF CNC[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@@H]1C 95661169 CKFQXWNXWHCERA-NHYWBVRUSA-N 291.395 1.441 10 1 CDCF COC(=O)c1sc2nc(C)c(OC)cc2c1N 1857571123 NJUDHXYYIVPHOK-UHFFFAOYSA-N 252.295 1.982 10 1 CDCF Cc1ccc2c(c1O)C(=O)c1cc(O)c(O)cc1C2=O 14814391 ZRTICYFZXFUPAO-UHFFFAOYSA-N 270.240 1.887 10 1 CDCF in-vitro COC(=O)CCCN1Cc2c(O)c(O)c(O)c(C)c2C1=O 2356837982 LPDDZXBWVHVLHK-UHFFFAOYSA-N 295.291 1.021 10 1 CDCF O=C(O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O 299832470 GSLAWECGRIERFE-UHFFFAOYSA-N 274.253 1.927 10 1 CDCF COc1cccc(C(=O)C(=O)c2cccc(OC)n2)n1 45506350 DUVGVMVJPDXDMD-UHFFFAOYSA-N 272.260 1.559 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@@H]1N=Nc1ccccc1O 253995136 QZBXQRRHJUNDSU-SECBINFHSA-N 277.309 1.306 10 1 CDCF CCc1nnc(S(=O)(=O)Nc2ccc(N)cc2)s1 169333056 MIDPDNTWMYKVQX-UHFFFAOYSA-N 284.366 1.484 10 1 CDCF COc1cc(/C=C\c2nc3cc[nH]c(=N)c3[nH]2)cc(O)c1O 587784600 BGGXDTBLMIOKOU-IHWYPQMZSA-N 298.302 1.961 10 1 CDCF O=C1C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2ccccc21 957811111 VMWCEHUAGMXJJC-OAHLLOKOSA-N 270.240 1.983 10 1 CDCF Oc1ccc2c(c1O)SCC[C@@H]2C1=NCCN1 29217844 AJSHLUBGAUPHCD-QMMMGPOBSA-N 250.323 1.679 10 1 CDCF CC(C)(O)[C@@H]1Cc2c(O)c(O)cc(/C=C/C(=O)O)c2O1 238761983 DABSIZUNYJTFDJ-FSIBCCDJSA-N 280.276 1.270 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@H]1N=Nc1ccccc1O 253995141 QZBXQRRHJUNDSU-VIFPVBQESA-N 277.309 1.306 10 1 CDCF C[C@@H](O)c1cc2c(o1)C(=O)c1c(O)cccc1C2=O 6468942 CKCXAMWUYPZVFL-ZCFIWIBFSA-N 258.229 1.814 10 1 CDCF in-vitro CC[C@H](C)[C@@H]1C(=O)N(CC)c2scn[n+]2C1=O 100963371 ZBGFGHHAZLIHIO-JGVFFNPUSA-N 254.335 1.100 10 1 CDCF O=C1C(=O)[C@@H](c2ccc(O)cc2)Oc2ccc(O)cc21 957811047 LSIQEGWPQAYAMT-OAHLLOKOSA-N 270.240 1.983 10 1 CDCF CCCCC[C@H]1C(=O)N(CC)c2scn[n+]2C1=O 101331668 JAORQDZHBOOVLL-VIFPVBQESA-N 268.362 1.634 10 1 CDCF COc1cc(/C=C/c2nc3cnncc3[nH]2)cc(O)c1O 587786743 WKYNGKHEUCGXHN-NSCUHMNNSA-N 284.275 1.943 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccccc1C 102472993 KZDYVCZKNAMYNP-PQJBRBTKSA-N 275.337 1.909 10 1 CDCF Cc1cc(O)c(O)c2c1C(=O)c1c(O)cc(O)cc1C2=O 14760843 BLDJVHTUDLDCHT-UHFFFAOYSA-N 286.239 1.593 10 1 CDCF O=C1COc2c(ccc(O)c2O)-c2cc(O)c(O)cc2C1 15266295 LEPIYKZUVABWRZ-UHFFFAOYSA-N 288.255 1.680 10 1 CDCF CN(C)/[N+]([O-])=N\Oc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-] 40566884 MVJLIJLGZJUMSZ-GXDHUFHOSA-N 289.179 1.375 10 1 CDCF COc1cc(/C=C/c2nc3ncc[nH]c-3n2)cc(O)c1O 587785977 QOLLUDGLSDOWIK-NSCUHMNNSA-N 284.275 1.895 10 1 CDCF O=C1c2ccncc2C(=O)c2c1ccn2CCC[C@@H]1CO1 71340768 GDHSWNCTSLFNCA-SNVBAGLBSA-N 282.299 1.838 10 1 CDCF NC(=O)c1nc[nH]c1NN=NCCc1ccccc1 1857773782 VFZFMAKBRZSHRZ-UHFFFAOYSA-N 258.285 1.530 10 1 CDCF COc1c(C)c2c([nH]c1=O)C(=O)c1cccc(O)c1C2=O 14586984 XVTLWESXXLCLIK-UHFFFAOYSA-N 285.255 1.173 10 1 CDCF biogenic,in-vitro COC(=O)CNC(=O)[C@H]1Nc2ccccc2[C@@H]2C=CC[C@@H]12 15952376 ACZIQRGQCDSAQU-NVBFEUDRSA-N 286.331 1.430 10 1 CDCF Oc1ccc2c(c1)O[C@@H]1c3cc(O)c(O)cc3O[C@@H]2[C@H]1O 102936665 NREPOMIEDIKIAZ-QLFBSQMISA-N 288.255 1.732 10 1 CDCF Cc1nnc[n+]([O-])c1/C=C/c1ccc(N(C)C)cc1 36457484 UJQNJAURHUQVJR-RMKNXTFCSA-N 256.309 1.655 10 1 CDCF Cc1ccnc2c1CCN[C@@]2(C)c1cc(O)c(O)cc1O 963071036 IVAWXJGMYPJNML-INIZCTEOSA-N 286.331 1.916 10 1 CDCF O=C1c2cccc(O)c2C(=O)[C@H]2C(CO)=CC(O)=C[C@H]12 2356341856 ZBXHGPGFKKYRDR-JQWIXIFHSA-N 272.256 1.378 10 1 CDCF O=C(c1ccc(O)c(O)c1)N1Cc2ccccc2C[C@H]1CO 40567235 UHNIZWZVHGGWIF-AWEZNQCLSA-N 299.326 1.657 10 1 CDCF Oc1cc2c(cc1O)[C@@H]1CN[C@H](C2)c2cc(O)c(O)cc21 27712513 YJGZFIYAGPIAJX-NWDGAFQWSA-N 285.299 1.841 10 1 CDCF CN(C)/N=N/c1ccc(S(=O)(=O)N(C)C)cc1 169322957 ROEJBIBAIQQGHE-VAWYXSNFSA-N 256.331 1.497 10 1 CDCF CN(C)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 5965033 ZXAVRBHBJMORJN-UHFFFAOYSA-N 297.310 1.935 10 1 CDCF COc1c(C=O)c(O)c(O)c2c1C(=O)c1ccccc1C2=O 14775177 RAHSTXHHUJYBPE-UHFFFAOYSA-N 298.250 1.694 10 1 CDCF CN(C)Cc1ccc2c(c1)C(=O)c1nccnc1C2=O 28240975 ASBODDZGXNVCGJ-UHFFFAOYSA-N 267.288 1.314 10 1 CDCF C[n+]1cc2c(O)c(O)ccc2c2cc(CCO)ccc21 100411047 OZTMUCGMMFUTPQ-UHFFFAOYSA-O 270.308 1.764 10 1 CDCF CCO/N=[N+](\[O-])N1CCN(c2ccccc2)CC1 34084063 FNTUOXVETRBINU-SSZFMOIBSA-N 250.302 1.638 10 1 CDCF Oc1ccccc1[C@@H]1NNCc2nc3ccccc3n21 84669351 XKOLSMALDUOQSL-OAHLLOKOSA-N 266.304 1.897 10 1 CDCF Cc1nc2nc(N)nc(N)c2c(C)c1Cc1ccc(N)cc1 45189184 WFRFVKURMOSEDC-UHFFFAOYSA-N 294.362 1.979 10 1 CDCF COc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O 14775065 OALVASYFLITMQF-UHFFFAOYSA-N 270.240 1.882 10 1 CDCF CN(C)CCCn1ccc2c1C(=O)c1cncnc1C2=O 53298844 XKGVLXRDXLAOFT-UHFFFAOYSA-N 284.319 1.005 10 1 CDCF CN(C)c1cc(Cl)c2c(c1)NC1=NC(=O)CN1C2 29206741 VRAXWPBKUZAFIC-UHFFFAOYSA-N 264.716 1.530 10 1 CDCF CCCCNC(=O)c1[nH]nc2c1C(=O)c1ccccc1C2=O 28470523 XSSAHPPPZQIUGG-UHFFFAOYSA-N 297.314 1.715 10 1 CDCF CC1=CC2=NC(=O)/C(=C\Nc3cc(C)ccn3)C(=O)N2C=C1 103277426 LIVPUPHSGJTVTP-FMIVXFBMSA-N 294.314 1.927 10 1 CDCF CC1(C)OC(=O)C(=CNc2ccc3[nH]nnc3c2)C(=O)O1 102036099 KHFFVFNCANFQOI-UHFFFAOYSA-N 288.263 1.090 10 1 CDCF C[C@]1(O)CC[C@H](O)[C@@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12 2356745523 ITNYHNKTEXYZKM-APYUEPQZSA-N 292.331 1.464 10 1 CDCF COc1cc(/C=C/c2nc3cc(=N)[nH]cc3[nH]2)cc(O)c1O 587785048 HRJJGASXJGORMQ-NSCUHMNNSA-N 298.302 1.961 10 1 CDCF O=C1C(=O)[C@H](c2ccc(O)cc2)Oc2ccc(O)cc21 957811046 LSIQEGWPQAYAMT-HNNXBMFYSA-N 270.240 1.983 10 1 CDCF Nn1cnnc1/N=N/[CH-]c1ccc(Cl)c([N+](=O)[O-])c1 169689985 ZVVWBYPCXTZYAE-WYMLVPIESA-N 280.655 1.847 10 1 CDCF O=C(O)CC[C@@H]1Cc2ccc(O)c(O)c2C(=O)O1 2356496290 SZFCHNVMXFEWGQ-SSDOTTSWSA-N 252.222 1.044 10 1 CDCF O=C(NCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 40564478 MPZRWZUKXHWXFF-UHFFFAOYSA-N 291.259 1.145 10 1 CDCF Cc1cc(C)c(C2C(=O)N3CC(C)CN3C2=O)c(C)c1 103274698 RVCFLQJSQJBYRH-UHFFFAOYSA-N 272.348 1.931 10 1 CDCF Oc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O 59727707 OFZBQQUVMQGHDJ-KKUMJFAQSA-N 290.271 1.331 10 1 CDCF C[C@H]1Cc2oc3cc(O)c(O)cc3c(=O)c2[C@H](O)O1 222714608 QTECNKQTZQWEGC-VPROBKIXSA-N 264.233 1.156 10 1 CDCF COC(=O)c1sc2nc(C)c([N+](=O)[O-])cc2c1N 1857574079 ZIWCDTYBVANFHP-UHFFFAOYSA-N 267.266 1.882 10 1 CDCF CN1CCC2=CC[C@@H]3OC(=O)c4cc(O)c(O)cc4[C@@H]3[C@@H]21 2356459715 WUKVVZRDLIZYGM-SOUVJXGZSA-N 287.315 1.755 10 1 CDCF CCN1C(=O)[C@@H](C)C(=O)[n+]2c1sc1ccccc12 101328939 FUHQSSLXQLIHFD-MRVPVSSYSA-N 261.326 1.832 10 1 CDCF O=C(NC1=NN(c2ccccc2)C(=O)C1)NC1CCCC1 40753334 OPRCQQGUKWWKJM-UHFFFAOYSA-N 286.335 1.979 10 1 CDCF C[C@@H](O)c1occ2c1C(=O)c1cc(O)cc(O)c1C2=O 2356824905 GZYBNFGYELPREB-RXMQYKEDSA-N 274.228 1.520 10 1 CDCF COC(=O)CNC(=O)[C@H]1Nc2ccccc2[C@H]2C=CC[C@H]12 59889247 ACZIQRGQCDSAQU-GMXABZIVSA-N 286.331 1.430 10 1 CDCF Cc1cccc2nc3c(nc12)C(=O)c1cnncc1C3=O 28651689 NNNYJMAMMVVSGX-UHFFFAOYSA-N 276.255 1.504 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@@H]1N=Nc1ccc(O)cc1 254010871 UWAZOHPSNXWCDY-SECBINFHSA-N 277.309 1.306 10 1 CDCF CCN1C(=O)[C@H](C)C(=O)[n+]2c1sc1ccccc12 101328940 FUHQSSLXQLIHFD-QMMMGPOBSA-N 261.326 1.832 10 1 CDCF [N-]=[N+]=Cc1[nH]c2ccc(F)c(Cl)c2c1C[C@H](N)C(=O)O 587631827 WIHQNRWLRDCJMT-ZETCQYMHSA-N 296.689 1.564 10 1 CDCF O=Cc1cc(Cc2cc(O)c(O)c(C=O)c2)cc(O)c1O 64540088 DVZFUDFDFUMDLV-UHFFFAOYSA-N 288.255 1.725 10 1 CDCF COC(=O)[C@H]1[C@@H](c2ccc(O)c(O)c2)C[C@@H]2CC[C@H]1N2C 13587614 KFDFKTMFADMFFP-YFCNSXCBSA-N 291.347 1.837 10 1 CDCF CN(CCO)c1ccc(-c2nc3ncnc(N)c3[nH]2)cc1 587193017 PKYXPOMCGBGRRB-UHFFFAOYSA-N 284.323 1.031 10 1 CDCF O=C1c2cccc(O)c2C(=O)c2c1ccc(CO)c2O 13327824 DFYYOMRVRCBFKM-UHFFFAOYSA-N 270.240 1.366 10 1 CDCF CO[C@@H]1C[C@H](O)[C@H]2C(=O)c3c(O)cc(C)cc3C(=O)[C@H]2C1 2356491842 RCGQJAZJHLHZBT-JDVFRBCBSA-N 290.315 1.482 10 1 CDCF OC1=C[C@@H](O)[C@@H](C[C@@H](O)Cc2ccc(O)c(O)c2)C(O)=C1 95099493 MXRRBIYEFLXYFU-UFGOTCBOSA-N 294.303 1.266 10 1 CDCF biogenic,in-vitro COc1ccc2c(c1O)C(=O)c1oc([C@@H](C)O)cc1C2=O 13306605 OZVZXPFXEJEZGT-ZCFIWIBFSA-N 288.255 1.823 10 1 CDCF CC1=Cc2oc3c(C(=O)O)c(O)c(O)cc3c(=O)c2CO1 2356461561 LNXRMENPHZVMHE-UHFFFAOYSA-N 290.227 1.793 10 1 CDCF CC[C@@H](O)C[C@@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1 2356517106 XCWDJONCLJQUIX-BDAKNGLRSA-N 282.292 1.349 10 1 CDCF CCOC(=O)c1c(C)[nH]c2c1C(=O)c1cccnc1C2=O 1857745095 PWKQYNIRXXUSBW-UHFFFAOYSA-N 284.271 1.670 10 1 CDCF COc1c(O)c(O)c2oc(=O)ccc2c1CC=C(C)CO 2356391590 TVDZWFVHDNZOKZ-UHFFFAOYSA-N 292.287 1.694 10 1 CDCF COC(=O)c1ccccc1/N=N/c1c(O)n[nH]c1N 101723809 VODSFIGVXIAVLX-BUHFOSPRSA-N 261.241 1.900 10 1 CDCF COc1cc2c(cc1C)[C@@](O)(C(C)C)C(=O)C(=O)[C@@]2(C)O 95558493 SSMLCQMNNLXFLS-HOTGVXAUSA-N 292.331 1.207 10 1 CDCF Nc1ccc(OCCCCCn2ccc(=O)[nH]c2=O)cc1 96906986 HHJSWRVZXGQXDP-UHFFFAOYSA-N 289.335 1.368 10 1 CDCF CNC(=O)c1cc2c(N)c(C(=O)OC)sc2nc1C 1857571507 LOABXPLSTCHUFC-UHFFFAOYSA-N 279.321 1.333 10 1 CDCF NC(=S)N1C=C(N)/C(=C/c2ccc(Cl)cc2)C1=O 169699066 LOOMXBSUVDAPIP-UITAMQMPSA-N 279.752 1.609 10 1 CDCF CC(=O)[C@@H]1C(C)=NC(=S)N[C@H]1c1ccccc1O 169724634 WFLPWRRNYMQUGS-RYUDHWBXSA-N 262.334 1.988 10 1 CDCF C[C@@H]1Cc2oc3cc(O)c(O)cc3c(=O)c2[C@H](O)O1 2356758910 QTECNKQTZQWEGC-OLZXVPHOSA-N 264.233 1.156 10 1 CDCF Cc1ccnc2c1CCN[C@@H]2c1cc(O)c(O)cc1O 963071375 RHNHEMHRDJXDCG-OAHLLOKOSA-N 272.304 1.742 10 1 CDCF C[C@@H](CCCCCN)NC[C@H](O)c1ccc(O)c(O)c1 27720586 LQLPNJPSFBUTTK-NHYWBVRUSA-N 282.384 1.628 10 1 CDCF CN1CCN(c2ccccc2C/N=N\C(N)=S)CC1 53683725 KAASZVAHBVMHCO-NXVVXOECSA-N 277.397 1.634 10 1 CDCF in-vivo O=C1c2ccncc2C(=O)c2c1ccn2C[C@@H]1CO1 71333047 YRQFJAPLIBTIJS-MRVPVSSYSA-N 254.245 1.057 10 1 CDCF Oc1ccc([C@H]2Oc3cc(O)c(O)c(O)c3C[C@H]2O)cc1 238786515 GKDHYSKDSYSTEB-IAQYHMDHSA-N 290.271 1.546 10 1 CDCF Cc1c(O)c(O)cc(C(=O)CC/C=C/CO)c1O 1857582599 NBNARSZVIIGOEU-DUXPYHPUSA-N 252.266 1.623 10 1 CDCF O=C1c2cc(O)ccc2O[C@@H](c2cccc(O)c2O)[C@@H]1O 1772604414 YBKAEHZZYXXHSH-CABCVRRESA-N 288.255 1.481 10 1 CDCF CNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O 13606117 ZLCMTAWGVWNVJL-UHFFFAOYSA-N 265.268 1.822 10 1 CDCF CC(C)(O)[C@@H]1Cc2c(O)c(O)cc(C=CC(=O)O)c2O1 2356540990 DABSIZUNYJTFDJ-JTQLQIEISA-N 280.276 1.270 10 1 CDCF COC(=O)CCCCN1Cc2c(O)cc(O)cc2C1=O 1772604150 IVVBSFVDBKZHEA-UHFFFAOYSA-N 279.292 1.397 10 1 CDCF COc1cc(O)c2c(c1)C(=O)c1c(N)c(C)cc(O)c1C2=O 13351192 LSGGYUPUDLLGDY-UHFFFAOYSA-N 299.282 1.772 10 1 CDCF O=C1NC(=S)NC(=O)C1=C/C=C/C=C/c1ccccc1 1857746421 ZKKYXFNAVPQLOP-VDESZNBCSA-N 284.340 1.713 10 1 CDCF CCNCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 29392678 DOQGRVOHDRKALH-UHFFFAOYSA-N 297.310 1.983 10 1 CDCF NCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1 13515465 KBHGJUBTSHVYOZ-SOFGYWHQSA-N 278.352 1.746 10 1 CDCF Cc1[nH]cnc1CSCCNc1nccc(=O)[nH]1 27554050 NGFLJJFIYZVOMH-UHFFFAOYSA-N 265.342 1.147 10 1 CDCF Oc1ccc2c(c1)O[C@@H]1c3cc(O)c(O)cc3O[C@H]2[C@H]1O 232407985 NREPOMIEDIKIAZ-RBSFLKMASA-N 288.255 1.732 10 1 CDCF C/C(O)=C1\C(=O)N2c3ccccc3C(C)(C)N2C1=O 101892029 XZYFMMIDUCHJDZ-FLIBITNWSA-N 258.277 1.858 10 1 CDCF C[C@]1(O)CC[C@H](O)[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12 2356745525 ITNYHNKTEXYZKM-GVAFMPQTSA-N 292.331 1.464 10 1 CDCF COC(=O)c1cc(O)c2c(c1)C(=O)c1c(O)cccc1C2=O 13481239 OIMALAMXEFMMOW-UHFFFAOYSA-N 298.250 1.660 10 1 CDCF biogenic,in-vitro Cc1ccc(S(=O)(=O)N[C@@H](C(=O)C=[N+]=[N-])C(C)C)cc1 26672017 JCAMCDHATRFPBQ-CYBMUJFWSA-N 295.364 1.168 10 1 CDCF CO[C@H]1C[C@H](O)[C@H]2C(=O)c3c(O)cc(C)cc3C(=O)[C@H]2C1 70455398 RCGQJAZJHLHZBT-QLHKRLSFSA-N 290.315 1.482 10 1 CDCF biogenic,in-vitro Oc1cccc(/C=C2\[C@@H](O)Oc3ccccc3[C@H]2O)c1O 1911586326 RPJPKEJLQFTTNZ-OXSAEWAQSA-N 286.283 1.926 10 1 CDCF O=C1c2ccccc2C(=O)c2sc(-c3nn[nH]n3)cc21 1772648554 CRSIJYURGCIMQH-UHFFFAOYSA-N 282.284 1.704 10 1 CDCF CC[C@H](O)C[C@@H]1Cc2cc(O)c(O)c(O)c2C(=O)O1 2356520094 ZQTLRKYJORZHNR-YUMQZZPRSA-N 268.265 1.046 10 1 CDCF Oc1cc(O)c(C[C@H](O)Cc2ccc(O)c(O)c2)c(O)c1 15113814 OFUFTNROAPAIQL-SECBINFHSA-N 292.287 1.361 10 1 CDCF biogenic,in-vitro Oc1cc(O)c2c(c1)C[C@H](c1ccc(O)c(O)c1)[C@H](O)O2 2356436322 IIHFFTDIMBHKNG-MEBBXXQBSA-N 290.271 1.546 10 1 CDCF COc1ccccc1/N=N\[C@H]1C(=O)N(C(N)=S)N=C1C 102772703 SXDYEUOBGPCCHZ-ZEIZSXSISA-N 291.336 1.609 10 1 CDCF COC(=O)[C@H]1[C@@H](c2ccc(O)c(O)c2)C[C@@H]2CC[C@@H]1N2C 169319577 KFDFKTMFADMFFP-OXIQGZBJSA-N 291.347 1.837 10 1 CDCF CCn1c(=O)c2cc(O)c(O)cc2c2cc(O)c(O)cc21 13737748 HAFPVJQEGYVKMO-UHFFFAOYSA-N 287.271 1.997 10 1 CDCF Cc1nc2c(n1C(C)C)C(=O)c1nccnc1C2=O 27525754 POTUQSUKXMNGNS-UHFFFAOYSA-N 256.265 1.338 10 1 CDCF C[C@@H](CCCCO)NC[C@@H](O)c1ccc(O)c(O)c1 27717386 XPUGDWFTHMCAPD-IINYFYTJSA-N 269.341 1.272 10 1 CDCF O=C1c2ccncc2C(=O)c2c1ccn2CCCCN1CC1 71418575 DULLYPZEFVJPFW-UHFFFAOYSA-N 295.342 1.754 10 1 CDCF O=C(O)c1ccc([C@@H](O)Cc2ccc(O)c(O)c2)c(=O)o1 15148389 JJUHAEOZZYVDEC-JTQLQIEISA-N 292.243 1.025 10 1 CDCF O=C(CCc1ccc(O)c(O)c1)[C@H]1C=CC(O)=C[C@@H]1O 1857534198 IPQFJQRZSHANEW-RISCZKNCSA-N 276.288 1.588 10 1 CDCF CN(C)CCn1ccc2c1C(=O)c1cnccc1C2=O 28824254 BLQFVFZLGNIHMH-UHFFFAOYSA-N 269.304 1.220 10 1 CDCF O=C1NC(=O)C(=CNc2ccc3ccccc3c2)C(=O)N1 111929624 CCJGQYXHWHGWFN-UHFFFAOYSA-N 281.271 1.502 10 1 CDCF COc1cc(O)c2c(c1)C(=O)[C@H](c1ccccc1)[C@H](O)C2=O 2356556696 KVTMYBLIBFFNEY-BBRMVZONSA-N 298.294 1.925 10 1 CDCF Cc1occ2c1C(=O)c1c(cc(O)c(O)c1O)C2=O 2356328040 NHQJJIBBRBKQQZ-UHFFFAOYSA-N 260.201 1.480 10 1 CDCF O=C(OCCc1ccccc1O)c1cc(O)c(O)c(O)c1 28952025 BFCLPURLRKZMCC-UHFFFAOYSA-N 290.271 1.909 10 1 CDCF in-vivo [N-]=[N+]=NC[C@H](Cn1cnc2c(N)ncnc21)N=[N+]=[N-] 31500958 KTYUOAXNTIDVKC-RXMQYKEDSA-N 259.237 1.398 10 1 CDCF Cc1[nH]n(C)c(=O)c1N=Nc1ccc(S(C)(=O)=O)cc1 299849950 ZMJBJFBZWYVEFD-UHFFFAOYSA-N 294.336 1.841 10 1 CDCF O=C1C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 13828007 FMQGOSLZLQKFAM-OAHLLOKOSA-N 286.239 1.689 10 1 CDCF O=C1c2c(O)cc(O)c(O)c2OC[C@H]1c1ccc(O)cc1 95099473 UAVAZWYMYIZWLU-VIFPVBQESA-N 288.255 1.868 10 1 CDCF biogenic,in-vitro OCc1ccc([C@H]2NCCc3cc(O)c(O)cc32)o1 1857547741 ZMPNNGOYXFMPMX-AWEZNQCLSA-N 261.277 1.418 10 1 CDCF Cc1[nH]nc(O)c1/N=N\c1ccc(S(N)(=O)=O)cc1 18137556 PPPCECBGVVZDCS-YPKPFQOOSA-N 281.297 1.487 10 1 CDCF COc1cc(/C=C/c2nc3cncnc3[nH]2)cc(O)c1O 587786726 VYQCZQVVHDRAKA-NSCUHMNNSA-N 284.275 1.943 10 1 CDCF O=C1CN2Cc3ccc(N4CCCCC4)cc3N=C2N1 29204485 AZOHGWAYLVDDAU-UHFFFAOYSA-N 270.336 1.610 10 1 CDCF Cc1cc2cc(CCC(=O)O)c(O)c(O)c2c(=O)o1 299837466 KEYZAWORGREMBZ-UHFFFAOYSA-N 264.233 1.530 10 1 CDCF N[C@H](Cc1ccc(O)cc1)c1c(O)cc(O)cc1O 45496181 KEGNJOXPOKHIJH-LLVKDONJSA-N 261.277 1.752 10 1 CDCF COC(=O)c1oc2cc(O)c(O)cc2c1C(=O)OC 13481395 CGSINLRWTHVPKP-UHFFFAOYSA-N 266.205 1.417 10 1 CDCF CC(C)(C)NC[C@@H](O)c1ccc2c(c1)NS(=O)(=O)N2 28759279 VLVWHYWDJQNVBY-LLVKDONJSA-N 285.369 1.190 10 1 CDCF NC(=O)c1nc[nH]c1NN=NCc1ccsc1 1857652665 TXZLRNWHLAMPNT-UHFFFAOYSA-N 250.287 1.549 10 1 CDCF COC(=O)C1=C(c2ccc(O)c(O)c2)C[C@@H]2CC[C@H]1N2C 13587616 QZZUDVMQVVGVGN-CMPLNLGQSA-N 289.331 1.891 10 1 CDCF O=C(O)c1c(O)cccc1CCc1cc(O)c(O)cc1O 28861938 FHFASPWQZZWJBB-UHFFFAOYSA-N 290.271 1.992 10 1 CDCF Nc1ccc(CN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)cc1 1857604737 FHDWQUBIYNEMID-YJCHWGAMSA-N 280.371 1.841 10 1 CDCF Cc1cc(O)c2c(c1O)C(=O)c1c(O)cccc1C2=O 5441080 PCXFOXVKFKRJSN-UHFFFAOYSA-N 270.240 1.887 10 1 CDCF O=C(O)CN1C(=O)/C(=C/c2nccs2)SC1=S 13678232 NXNJQVJDNPNFES-HYXAFXHYSA-N 286.359 1.429 10 1 CDCF Cc1cc(C)c([C@H]2C(=O)N3CCOCN3C2=O)c(C)c1 103276923 YPRDNCPJWDQOLP-ZDUSSCGKSA-N 274.320 1.269 10 1 CDCF CC(C)NC1=NNC(=O)/C1=C/c1cc2ccccc2[nH]1 102934983 JVURXNNRGXPWGP-XYOKQWHBSA-N 268.320 1.993 10 1 CDCF CCCN(CCO)[C@H]1CCc2cc(O)c(O)cc2C1 29549418 OXAVNMPELOVYGO-ZDUSSCGKSA-N 265.353 1.659 10 1 CDCF CCN1C(=O)/C(=C\C=C\c2ccccc2)C(=O)NC1=S 206583192 FYLVAJBJNHSEIY-QJUYYABZSA-N 286.356 1.889 10 1 CDCF Cc1cnc2c(c1)C(=O)c1c(O)ccc(O)c1C2=O 40421074 DRCPWPFXCJFTND-UHFFFAOYSA-N 255.229 1.577 10 1 CDCF CO[C@@]1(C)c2[nH]c3ccccc3c2C(=O)C(=O)[C@@]1(C)O 2356674134 XDBOXJBUCNNICT-CABCVRRESA-N 273.288 1.546 10 1 CDCF Cc1[nH]cnc1CSCCNc1cc[nH]c(=O)n1 27550937 ONXSJKJUFVKYFZ-UHFFFAOYSA-N 265.342 1.147 10 1 CDCF O=C1CC(=O)[n+]2c(sc3ccccc32)N1CC1CC1 101348539 CNKNYFCDOGSEHR-UHFFFAOYSA-N 273.337 1.976 10 1 CDCF NC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 2356286129 UCDGZXKJBADHHC-UHFFFAOYSA-N 267.288 1.309 10 1 CDCF C[n+]1ccc(-c2noc3c2C(=O)c2ccccc2C3=O)cc1 84687966 ZEUJYMVQEKXIEB-UHFFFAOYSA-N 291.286 1.942 10 1 CDCF CCCCC[C@@H](O)/C=C/[N+]([O-])=N/[C@@H](COC)[C@H](C)O 95576709 GCPVNKGMEZZCJD-HWUJDIJESA-N 274.361 1.800 10 1 CDCF CC(C)(O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O 238764131 QMSMSWUVHSUWJQ-UHFFFAOYSA-N 272.256 1.988 10 1 CDCF Oc1nc(O)c2ccc(-c3ccc(O)c(O)c3O)nc2n1 587561651 UWEXVFBBHPXYRM-UHFFFAOYSA-N 287.231 1.220 10 1 CDCF O=C1N=C(O)/C(=C\c2ccc(F)c(F)c2F)C(=O)N1 49089111 XMINKEOQRXKEQX-UHFFFAOYSA-N 270.166 1.694 10 1 CDCF O=C(c1ccccc1)c1ccc(O)c2c1N[C@@H](CO)CO2 27557006 MGGZWGHBMWJRSW-NSHDSACASA-N 285.299 1.788 10 1 CDCF N#C/N=[N+](\[O-])c1c(N)nc(N)nc1OCC1CCCCC1 96934227 WSWSBITYPSLFFB-MNDPQUGUSA-N 291.315 1.675 10 1 CDCF CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)[C@H](O)C1=O 957841259 ZPZIASQDSOTRRT-NSHDSACASA-N 264.321 1.767 10 1 CDCF Cc1nc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)o1 62233318 SKPBYWKLYBPQTB-BAQGIRSFSA-N 298.345 1.577 10 1 CDCF COc1cc(O)cc2c1C(=O)[C@@H]1CO[C@@](C)(O)C[C@H]1C2=O 102077539 QCQLJKHSJCMNNG-IQMDTDKHSA-N 292.287 1.141 10 1 CDCF CC1(C)C[C@H](O)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1 69482080 DUTLQMKQGQDTDO-COPLHBTASA-N 260.289 1.610 10 1 CDCF biogenic,in-vitro O=c1cc(-c2ccc(O)c(O)c2)nc2cccc(O)n12 101106604 LWRILJHIACEYMN-UHFFFAOYSA-N 270.244 1.478 10 1 CDCF Cc1cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2cn1 3973879 JQSDDXAUCUZICT-UHFFFAOYSA-N 287.227 1.759 10 1 CDCF investigational CN1C(=O)NC(=O)[C@H](N=Nc2ccc(Cl)cc2)C1=O 263591446 OQKPXOAGYJAOSM-QMMMGPOBSA-N 280.671 1.501 10 3 CDCF COc1cc(O)c2c(c1O)C(=O)[C@H](CC(C)=O)[C@@H](C)C2=O 2356720983 PNLCUSOXXKPMPN-HTQZYQBOSA-N 292.287 1.717 10 1 CDCF COc1cc(/C=C2/SC(=S)NC2=O)c(OC)cc1O 72106032 UFTHKGPBVJJXLR-ONNFQVAWSA-N 297.357 1.898 10 1 CDCF CNC[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@H]1C 95661719 CKFQXWNXWHCERA-ABAIWWIYSA-N 291.395 1.441 10 1 CDCF CC(C)NC[C@H](c1ccc(O)c(O)c1)S(=O)(=O)O 28256117 ZWPAWKMYYCYQQM-LLVKDONJSA-N 275.326 1.025 10 1 CDCF NCC(=O)NCc1c(O)c(Cl)cc(Cl)c1Cl 27858740 QGSLZGQBILNMMA-UHFFFAOYSA-N 283.542 1.927 10 1 CDCF Cc1cc(NCCCc2ccc(N)cc2)c2n[nH]c(=O)n2c1 96907535 BGZFYHMJPZGESA-UHFFFAOYSA-N 297.362 1.958 10 1 CDCF CNc1ncnc2c1ncn2Cc1ccc(N)cc1 25966474 CBHPUESPTPKGJP-UHFFFAOYSA-N 254.297 1.499 10 1 CDCF O=C1c2cc(O)ccc2C(=O)c2cc(CO)c(O)cc21 13327868 VFILSEYHXFPERI-UHFFFAOYSA-N 270.240 1.366 10 1 CDCF biogenic,in-vitro COC(=O)C=CC(O)=C1C(=O)Oc2cc(O)c(O)cc21 2356416166 KMDRFFVKFCAYPX-UHFFFAOYSA-N 278.216 1.015 10 1 CDCF O=C(Oc1cc(O)cc(O)c1)c1ccc(O)c(O)c1 216390549 RGJKTYICSZRYQP-UHFFFAOYSA-N 262.217 1.728 10 1 CDCF COc1ccc2nc3c(nc2c1)C(=O)c1ccncc1C3=O 28642541 FQJNPMYATKPUCG-UHFFFAOYSA-N 291.266 1.809 10 1 CDCF O=C1c2ccccc2C(=O)c2[nH]c(-c3ccnc(O)c3)nc21 1857654282 PIRJMAWXSAXUIS-UHFFFAOYSA-N 291.266 1.953 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@@H]1N=Nc1ccccc1 253966796 PQYCXBIKLGOVNX-SECBINFHSA-N 261.310 1.601 10 3 CDCF O=C(O)CCSC(=S)NCc1cccnc1 653711591 VTGRMMYIEWQVTQ-UHFFFAOYSA-N 256.352 1.664 10 1 CDCF CC(C)C(=O)C(=O)c1ccc2c(c1O)C(=O)O[C@@H](C)C2 2356800622 QENIZGPLDNYQLT-QMMMGPOBSA-N 276.288 1.901 10 1 CDCF COC(=O)CCc1cc2cc(C)oc(=O)c2c(O)c1O 299839430 RQPAEAIGXOANQF-UHFFFAOYSA-N 278.260 1.618 10 1 CDCF COc1cc(/C=C\c2nc3c(N)ncnc3[nH]2)cc(O)c1O 587785430 LVZZVHBMTBSEEF-IHWYPQMZSA-N 299.290 1.525 10 1 CDCF COc1cc(/C=C\c2nc3ncc[nH]c-3n2)cc(O)c1O 587785972 QOLLUDGLSDOWIK-IHWYPQMZSA-N 284.275 1.895 10 1 CDCF O=C1C(=O)[C@@H](c2ccc(O)cc2)Oc2c1ccc(O)c2O 957811049 LSVQRFORZCHCRO-CQSZACIVSA-N 286.239 1.689 10 1 CDCF NC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O 103243240 MAGVNEXJELQLTH-UHFFFAOYSA-N 267.240 1.267 10 1 CDCF [N-]=[N+]=N[C@@H]1C[C@@H](CO)S[C@H]1n1cnc2c(N)ncnc21 27657597 YLXJDLTWWNTGDI-BAJZRUMYSA-N 292.328 1.084 10 1 CDCF COC(=O)c1cc(O)c2c(c1)C(=O)c1ccccc1C2=O 14442978 IZNXOJBPRAPPOJ-UHFFFAOYSA-N 282.251 1.954 10 1 CDCF CO[C@@H]1C[C@H](O)[C@@H]2C(=O)c3c(O)cc(C)cc3C(=O)[C@@H]2C1 2356491846 RCGQJAZJHLHZBT-LGYCOIBBSA-N 290.315 1.482 10 1 CDCF O=C(OCc1ccc(O)cc1)c1cc(O)c(O)c(O)c1 66080336 OQFLYAGQYRQJJD-UHFFFAOYSA-N 276.244 1.866 10 1 CDCF C[C@H](CCOC(=O)c1ccc(O)c(O)c1)[C@H](O)CC(=O)O 2356486558 WYDDNPSKVRTVFU-LDYMZIIASA-N 298.291 1.116 10 1 CDCF Nc1nc(O)nc(O)c1N=Nc1ccc(C(=O)O)cc1 253947072 LJWBAFKWGIMQNJ-UHFFFAOYSA-N 275.224 1.584 10 1 CDCF COC[C@H](/N=[N+](\[O-])CCCCCCC(C)=O)[C@H](C)O 95580470 AGSWTKCQYPFPKZ-ULNCKAKWSA-N 274.361 1.884 10 1 CDCF O=C(CCc1ccc(O)c(O)c1)[C@H]1C=CC(O)=C[C@H]1O 1857534196 IPQFJQRZSHANEW-BXUZGUMPSA-N 276.288 1.588 10 1 CDCF CN(C)CCC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1 13585715 SVNYEPLGYFUUKA-UHFFFAOYSA-N 254.242 1.140 10 1 CDCF O=C1c2ccccc2C2=NS(=O)(=O)c3cccc1c32 4661014 DLUYDZAUXWDTNY-UHFFFAOYSA-N 269.281 1.771 10 1 CDCF Cc1cc(-c2nn(C)c(C)c2/[N+]([O-])=N/C#N)nn1C 71333112 JXZQWFIRJZPYAK-AQTBWJFISA-N 259.273 1.513 10 1 CDCF CCCCn1cnc2c1C(=O)c1nc3n(c1C2=O)CCCC3 84602891 MXHYDGWNPDCKJJ-UHFFFAOYSA-N 298.346 1.991 10 1 CDCF COc1ccc(OC(=O)CN2C(=O)CSC2=S)cc1 1772654101 VJMHGFKDGKAWPF-UHFFFAOYSA-N 297.357 1.461 10 1 CDCF [N-]=[N+]=N[C@@H]1C[C@@H](O)CC(=O)[C@H]1OCc1ccccc1 13558380 YABHRPKUBWCJMV-WZRBSPASSA-N 261.281 1.975 10 1 CDCF Cc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O 13334449 KLGPUUVLVUHSOZ-UHFFFAOYSA-N 298.250 1.880 10 1 CDCF O=C(NCc1ccc(O)cc1O)c1cc(O)c(O)c(O)c1 40564462 NWUBAFGVRZLIOR-UHFFFAOYSA-N 291.259 1.145 10 1 CDCF in-vivo O=C1c2cccc(O)c2C(=O)[C@H]2C(CO)=CC(O)=C[C@@H]12 2356341857 ZBXHGPGFKKYRDR-PWSUYJOCSA-N 272.256 1.378 10 1 CDCF CC(=O)c1c2c(n3ccccc13)C(=O)c1cnncc1C2=O 64574072 PJBCCVDOCPOJEW-UHFFFAOYSA-N 291.266 1.707 10 1 CDCF Cc1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1 14650565 AQXTXYPAJZSNIZ-UHFFFAOYSA-N 260.201 1.619 10 1 CDCF biogenic,in-vitro O=C1C(=O)c2c(nc3c(C(=O)O)cccn23)-c2ncccc21 28651724 CYMAHFSGLPYKLW-UHFFFAOYSA-N 293.238 1.474 10 1 CDCF CN(C)/N=N/c1c(C(N)=O)cnn1[C@@H]1CCCCO1 16998786 GBLVQECAVDBWST-SOLLPLKKSA-N 266.305 1.241 10 1 CDCF Cn1c(=O)c2cccc(Cl)c2c(=O)n1CCN=[N+]=[N-] 169350358 RAWVMGNFVKFTLW-UHFFFAOYSA-N 279.687 1.664 10 1 CDCF CC(C)=CC[C@]12O[C@@H]1C(=O)c1c(O)ccc(O)c1C2=O 1617236 TWESJUCJKWFWQV-HUUCEWRRSA-N 274.272 1.971 10 1 CDCF endogenous,in-man CS/C(=C\c1cccc[n+]1C)N1CCN(C)CC1 34133118 FCSIWNJBPUJVJB-UHFFFAOYSA-N 264.418 1.420 10 1 CDCF O=C1c2ccc(O)cc2OC[C@@H]1c1cc(O)c(O)cc1O 14758862 MPFPFUDPUCZWTH-SNVBAGLBSA-N 288.255 1.868 10 1 CDCF CN(C)CCCn1ccc2c1C(=O)c1nccnc1C2=O 53293438 UERNIJJRECYZNR-UHFFFAOYSA-N 284.319 1.005 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccccc1O 102676661 QZBXQRRHJUNDSU-WMUVVQJISA-N 277.309 1.306 10 1 CDCF Cc1cc[n+]([O-])c2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857748733 HGIGMSPEKKVLDG-UHFFFAOYSA-N 290.256 1.374 10 1 CDCF COc1cccc(/N=N\[C@@H]2C(=O)N(C(N)=S)N=C2C)c1 12413034 IUROFTYKRUNOJP-PQJBRBTKSA-N 291.336 1.609 10 1 CDCF O=C1NC(=S)NC(=O)C1=C/C=C/c1cccs1 1857629987 NLTGIJOCUNKUCA-HNQUOIGGSA-N 264.331 1.219 10 1 CDCF O=C(OCc1ccccc1O)c1cc(O)c(O)c(O)c1 66066507 PIVMLKKDFJPQJJ-UHFFFAOYSA-N 276.244 1.866 10 1 CDCF O=C1O[C@H](c2ccc(O)c(O)c2)Cc2c1ccc(O)c2O 2356746941 BUFHFTFYVVRFCC-ZDUSSCGKSA-N 288.255 1.963 10 1 CDCF OC1=C[C@@H](O)C2=CC(O)=C(c3ccc(O)c(O)c3)OC2=C1 2356329252 ZILMZQBGVACSPJ-LLVKDONJSA-N 288.255 1.981 10 1 CDCF CC[C@@H](O)C[C@@H]1Cc2cc(O)c(O)c(O)c2C(=O)O1 2356520093 ZQTLRKYJORZHNR-SFYZADRCSA-N 268.265 1.046 10 1 CDCF CCCCN(CCCC)/N=N/c1cc(=O)[nH]c(=O)[nH]1 169335667 ZDXBUOLXSAYMCI-FOCLMDBBSA-N 267.333 1.964 10 1 CDCF COC(=O)[C@@H]1[C@@H](c2ccc(O)c(O)c2)C[C@H]2CC[C@H]1N2C 137549588 KFDFKTMFADMFFP-RTWAVKEYSA-N 291.347 1.837 10 1 CDCF NCCc1ccc2c(c1)C(=O)c1c(O)ccc(O)c1C2=O 6003473 KJLLSWJDTYKRGW-UHFFFAOYSA-N 283.283 1.374 10 1 CDCF COc1cc(/C=C/c2nc3c(N)ncnc3[nH]2)cc(O)c1O 587785434 LVZZVHBMTBSEEF-NSCUHMNNSA-N 299.290 1.525 10 1 CDCF NS(=O)(=O)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1 1663109 YINNBTDWOUMDGY-OWOJBTEDSA-N 291.328 1.916 10 1 CDCF CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])N(C)C 13645610 FCWHFPMBKVUDNL-SQFISAMPSA-N 297.267 1.097 10 1 CDCF O=C1c2cccc(O)c2C2=N[C@H](CO)Oc3cccc1c32 96937634 XKXLZCWWXRIGHM-LBPRGKRZSA-N 281.267 1.485 10 1 CDCF O=S(=O)(/C=C/c1ccc(O)c(O)c1)C[C@H]1CCCO1 1857618154 LWYHHYQJSYMBEJ-OKPNEXGHSA-N 284.333 1.662 10 1 CDCF O=C(O)c1cc(O)c2c(c1)C(=O)c1c(O)cccc1C2=O 13481238 UBCNQVZKORYVCA-UHFFFAOYSA-N 284.223 1.571 10 1 CDCF O=C1c2ccc(O)cc2O[C@H](c2cccc(O)c2O)[C@H]1O 1772620956 KKWWOKVHEGWYLM-LSDHHAIUSA-N 288.255 1.481 10 1 CDCF CCC(=O)N(CC)[C@H]1C(=O)C(=O)c2ccccc2C1=O 5061574 JOQBJIZODSHWDW-GFCCVEGCSA-N 273.288 1.262 10 1 CDCF Oc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 8681597 VFZYLYJWCROVLO-ZFWWWQNUSA-N 274.272 1.841 10 1 CDCF endogenous,in-man O=c1oc2cc(ccc2O)c(=O)oc2cc1cc(O)c2O 15203327 GEDCUAJNYAMARK-UHFFFAOYSA-N 288.211 1.578 10 1 CDCF O=C1c2cc(O)c(O)cc2CC[C@H]1Cc1cnc[nH]1 14946276 ARYMBXLUPQCFRP-VIFPVBQESA-N 258.277 1.809 10 1 CDCF O=C1c2ccc(O)cc2C(=O)c2c(O)cc(CO)cc21 13327822 NWPULPMOTUPXPI-UHFFFAOYSA-N 270.240 1.366 10 1 CDCF biogenic,in-vitro CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1 15248577 YEQFHPAADMFAMI-UWVGGRQHSA-N 296.319 1.739 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccccc1 102520225 PQYCXBIKLGOVNX-GEUDXBDSSA-N 261.310 1.601 10 1 CDCF COc1cc(O)c2c(c1)C(=O)[C@@H](c1ccccc1)[C@@H](O)C2=O 2356556697 KVTMYBLIBFFNEY-CZUORRHYSA-N 298.294 1.925 10 1 CDCF C[C@H](CC(N)=O)OC(=O)c1cc(Cl)cc(O)c1O 36375316 GVMPUULDOAROIX-RXMQYKEDSA-N 273.672 1.172 10 1 CDCF COc1cc(O)c2c(c1)C(=O)[C@@H](c1ccccc1)[C@H](O)C2=O 238733094 KVTMYBLIBFFNEY-CJNGLKHVSA-N 298.294 1.925 10 1 CDCF Cc1cc(C)n(-c2nnc(/N=N/Cc3cccnc3)nn2)n1 169727110 UGKPZYCTWWKWEF-FOCLMDBBSA-N 295.310 1.748 10 1 CDCF OC1=C[C@H](O)C2=CC(O)=C(c3ccc(O)c(O)c3)OC2=C1 2356329253 ZILMZQBGVACSPJ-NSHDSACASA-N 288.255 1.981 10 1 CDCF Nc1ccc(CN[C@@]23O[C@@H]4[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@H]([C@@H]4[C@@H]63)[C@@H]52)cc1 1857604734 FHDWQUBIYNEMID-FTBTZSRISA-N 280.371 1.841 10 1 CDCF CN(C)Cc1nc2c(o1)-c1ccccc1C(=O)C2=O 653715978 DXGWYLGKFCNKLU-UHFFFAOYSA-N 256.261 1.782 10 1 CDCF CN(C)CCNC(=O)/N=N/C(=O)Nc1ccccc1 28948526 WULGTFJZLFPWOV-FOCLMDBBSA-N 263.301 1.942 10 1 CDCF Nc1ccc(CNc2ncnc3cc(N)ncc23)cc1 13743469 HIWFHPSOFUPDSH-UHFFFAOYSA-N 266.308 1.801 10 1 CDCF CC1(C)C[C@H](O)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1 2356329426 DUTLQMKQGQDTDO-MISXGVKJSA-N 260.289 1.610 10 1 CDCF C/C(O)=C1/C(=O)N2[C@H]3CCCC[C@H]3C(C)(C)N2C1=O 101906098 VPYMSVROSOBFBT-PCYIOHOOSA-N 264.325 1.755 10 1 CDCF O=C(c1cc(O)c(O)c(O)c1)n1nnc2ccccc21 64573168 QGFYMGUFBYSZTN-UHFFFAOYSA-N 271.232 1.237 10 1 CDCF Oc1ccc([C@H]2Oc3cc(O)c(O)c(O)c3C[C@@H]2O)cc1 2356759068 GKDHYSKDSYSTEB-XHDPSFHLSA-N 290.271 1.546 10 1 CDCF O=C1C(=O)[C@@H](c2ccccc2O)Oc2c1ccc(O)c2O 957811063 NUFXAMSAGQJJST-CQSZACIVSA-N 286.239 1.689 10 1 CDCF CC(=O)OCCCCNC(=O)c1ccc(O)c(O)c1 2356857127 SGPNHGDJMXMYND-UHFFFAOYSA-N 267.281 1.171 10 1 CDCF O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1c3ccccc3[nH]c1[n+]2[O-] 17002658 QPPGFHBXOBMEKB-UHFFFAOYSA-N 296.242 1.649 10 1 CDCF CN1C(=O)[C@@H](/N=N\c2ccccc2C(=O)O)N(C)C1=S 73273571 UIBCKVKPIRZEOF-GEUDXBDSSA-N 292.320 1.483 10 1 CDCF O=C1c2cccc(O)c2C(=O)c2c1oc1c(CO)coc21 12153368 ZPHYXTATIAWVPS-UHFFFAOYSA-N 284.223 1.999 10 1 CDCF O=C(O)c1c(O)c(O)cc2nc3ccccc3nc12 13339655 AZEWZCMCVNANLS-UHFFFAOYSA-N 256.217 1.892 10 1 CDCF Oc1cccc(/C=C2/[C@@H](O)c3ccccc3O[C@H]2O)c1O 1911586327 RPJPKEJLQFTTNZ-RBYQPQOCSA-N 286.283 1.926 10 1 CDCF COc1cc(O)c2c(c1C)C[C@H](OC)C(=O)C2=O 155781064 WZWSVOVWKBGGIF-JTQLQIEISA-N 250.250 1.032 10 1 CDCF Cc1cc(O)c(O)c(S(=O)(=O)c2ccc(N)cc2)c1 1757484 CMFKUZBGDNOGRG-UHFFFAOYSA-N 279.317 1.821 10 1 CDCF O=c1c2ccccc2nc2n1N[C@H](c1ccc(O)c(O)c1)C2 98081880 QRNJPRNLVITJAH-LBPRGKRZSA-N 295.298 1.649 10 1 CDCF C[C@H]1CCCc2c(O)c(O)c3c(c21)COC(=O)[C@@]3(C)O 13301437 JJAZJHQERFKZAF-ZIDLFYJRSA-N 278.304 1.802 10 1 CDCF [N-]=[N+]=N[C@H](c1ccccc1)[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O 1772655022 YIPNFMPIPJPDEE-ZGYLKHSLSA-N 275.264 1.482 10 1 CDCF COC(=O)[C@@H]1[C@@H](c2ccc(O)c(O)c2)C[C@@H]2CC[C@@H]1N2C 169319581 KFDFKTMFADMFFP-OZTPJHRESA-N 291.347 1.837 10 1 CDCF C[C@@H](CCOC(=O)c1ccc(O)c(O)c1)[C@H](O)CC(=O)O 2356486555 WYDDNPSKVRTVFU-GZMMTYOYSA-N 298.291 1.116 10 1 CDCF c1cc2c(cc1N1CCCCC1)CNCc1cnnn1-2 95569594 XVNPQFZWNWNHCI-UHFFFAOYSA-N 269.352 1.861 10 3 CDCF Cc1cc2c(cc1O)C(=O)c1c(O)ccc(O)c1C2=O 14814387 RLTYFLICIIZAKQ-UHFFFAOYSA-N 270.240 1.887 10 1 CDCF endogenous,in-man CSc1cc(O)cc(S(C)(=O)=O)c1/N=N/C(N)=O 3813319 QWZDFNVHXWEVJD-VAWYXSNFSA-N 289.338 1.680 10 1 CDCF O=C1c2c(cc(O)c(O)c2O)OC[C@H]1c1ccc(O)cc1 34051452 NEJVHMMYJMOAPW-VIFPVBQESA-N 288.255 1.868 10 1 CDCF biogenic,in-vitro COc1cc(/C=C/c2nc3c[nH]c(=N)[nH]c-3n2)cc(O)c1O 587784651 BSINXLQCUQPNHD-NSCUHMNNSA-N 299.290 1.307 10 1 CDCF CC(=O)CCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1 5836940 BFWDPFYZRGQETC-UHFFFAOYSA-N 280.305 1.027 10 1 CDCF CC(C)(O)[C@@H]1Cc2c(O)c(O)cc(/C=C\C(=O)O)c2O1 15263559 DABSIZUNYJTFDJ-XOULXFPDSA-N 280.276 1.270 10 1 CDCF endogenous,in-man COc1cccc2c1C(=O)c1c(OC)cc(CO)cc1C2=O 13327854 OTBYRJZRBVFICG-UHFFFAOYSA-N 298.294 1.972 10 1 CDCF COc1cc(/C=C\c2nc3cc(=N)[nH]cc3[nH]2)cc(O)c1O 587785047 HRJJGASXJGORMQ-IHWYPQMZSA-N 298.302 1.961 10 1 CDCF O=C(c1ccc(O)c(O)c1)c1cc(O)c(O)cc1O 14639682 SYCQOXVDSCWJNR-UHFFFAOYSA-N 262.217 1.446 10 1 CDCF Oc1nc(O)c2ccc(-c3ccc(O)c(O)c3)nc2n1 587560286 FCXBBKAWULWLDJ-UHFFFAOYSA-N 271.232 1.514 10 1 CDCF COc1ccc2c(c1O)C(=O)c1c(C)ccnc1C2=O 14590508 LSXBDKYGYGGTFN-UHFFFAOYSA-N 269.256 1.880 10 1 CDCF CN1CCC2=CC[C@@H]3OC(=O)c4cc(O)c(O)cc4[C@H]3[C@@H]21 2356459714 WUKVVZRDLIZYGM-RRFJBIMHSA-N 287.315 1.755 10 1 CDCF Cc1cc(C)c(/C=C2\C(=O)NN=C2c2cnccn2)[nH]1 36338805 WXZPKXSFZQCWPY-POHAHGRESA-N 267.292 1.339 10 1 CDCF O=C1C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2ccc(O)cc21 957811117 WBCXGSQTCMLGMO-OAHLLOKOSA-N 286.239 1.689 10 1 CDCF O=Cc1c(O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O 14775162 PWGMEGSDMNGXAJ-UHFFFAOYSA-N 284.223 1.391 10 1 CDCF Cc1cc(O)c2c(c1)C(=O)c1cc(C(=O)O)cc(O)c1C2=O 13334451 ZOUBDBLFNYDFPG-UHFFFAOYSA-N 298.250 1.880 10 1 CDCF C[C@@H]1CC(=O)C(=O)CCC(=O)O[C@H](C)CC=CC(=O)O1 2356391165 KXRSFWZMXFAPOS-NXEZZACHSA-N 282.292 1.118 10 1 CDCF C[C@H](CCCCO)NC[C@@H](O)c1ccc(O)c(O)c1 27717392 XPUGDWFTHMCAPD-QMTHXVAHSA-N 269.341 1.272 10 1 CDCF O=C1C(=O)[C@H](c2cccc(O)c2)Oc2ccc(O)cc21 957811108 VKWGBRKBWUXUIY-HNNXBMFYSA-N 270.240 1.983 10 1 CDCF CCOC(=O)c1noc2c1C(=O)c1cccnc1C2=O 1857633385 ATKLTQNZMOIZCG-UHFFFAOYSA-N 272.216 1.022 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1cccc(C)c1 18142683 ZGQACFZOCMVJMZ-PQJBRBTKSA-N 275.337 1.909 10 1 CDCF CN1C[C@H](C(N)=O)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 27726890 CCFKSTKAUOCPSR-UXIGCNINSA-N 283.375 1.624 10 1 CDCF O=C1c2c(O)cccc2O[C@H](c2cccc(O)c2O)[C@H]1O 1772604191 KPMFGVXDVOQTAW-LSDHHAIUSA-N 288.255 1.481 10 1 CDCF CN(/N=N/c1nc[nH]c1C(N)=O)c1cccs1 169315450 VUIJCICSFKJFCW-BUHFOSPRSA-N 250.287 1.705 10 1 CDCF Oc1ccc(C2=C[C@@H](O)c3ccc(O)c(O)c3O2)cc1O 238746224 GMEQGBZGUVVVRH-LLVKDONJSA-N 288.255 1.976 10 1 CDCF Cc1cc2c(cc1O)C(=O)c1c(ccc(O)c1O)C2=O 14814097 TWWUOFUFKOJUOO-UHFFFAOYSA-N 270.240 1.887 10 1 CDCF Cc1cc(C)c(/C=C2\C(=O)NN=C2c2snnc2C)[nH]1 28955380 HXVGCOZGMJBHNF-UITAMQMPSA-N 287.348 1.709 10 1 CDCF O=c1oc2c(O)c(O)c(O)cc2c2c(O)c(O)ccc12 238788777 PGWRPLZTFKRTCV-UHFFFAOYSA-N 276.200 1.474 10 1 CDCF C[C@@H](O)CNc1nc(N)nc(O)c1N=Nc1ccccc1 263612085 XUNSBHWOZRDXNX-MRVPVSSYSA-N 288.311 1.973 10 1 CDCF CCN1C(=O)[C@@H](c2ccccc2)C(=O)[n+]2ncsc21 100957982 ZFMRNNRWGWWTQH-SNVBAGLBSA-N 274.325 1.221 10 1 CDCF Oc1cccc(/C=C2\[C@@H](O)Oc3ccccc3[C@@H]2O)c1O 1911586325 RPJPKEJLQFTTNZ-CFZZFRRISA-N 286.283 1.926 10 1 CDCF O=C1c2cccc(O)c2C(=O)[C@@H]2C(O)=C(O)C(CO)=C[C@H]12 1772618754 XOVHNQJNRBTAHZ-GZMMTYOYSA-N 288.255 1.264 10 1 CDCF O=c1cc(-c2ccc(O)c(O)c2)nc2c(O)cccn12 28711588 XFUKFPDRBTVTLR-UHFFFAOYSA-N 270.244 1.478 10 1 CDCF O=C(c1ccc(O)c(O)c1)[C@H](CO)c1ccc(O)c(O)c1 2356751143 KNFBTTLFJUCUIB-SNVBAGLBSA-N 290.271 1.468 10 1 CDCF CN1C(=O)/C(=C2/C(=O)N(C)c3ncccc32)c2cccnc21 49067087 QMUMGCWCOSZFDW-VAWYXSNFSA-N 292.298 1.340 10 1 CDCF C[C@H]1CC(=O)C(=O)CCC(=O)O[C@@H](C)CC=CC(=O)O1 2356391167 KXRSFWZMXFAPOS-UWVGGRQHSA-N 282.292 1.118 10 1 CDCF Oc1ccccc1CNNC[C@H](O)COc1ccccc1 169697282 VQXVNZVMRGBRBO-AWEZNQCLSA-N 288.347 1.426 10 1 CDCF CN(C)CCn1ccc2c1C(=O)c1ccncc1C2=O 53298841 DWAZEUSDPOBVBF-UHFFFAOYSA-N 269.304 1.220 10 1 CDCF O=C1C(c2ccc([N+](=O)[O-])cc2)=S=C2C=CC=CN12 377806002 HZHKFMTYXRYBPF-UHFFFAOYSA-N 272.285 1.904 10 1 CDCF CCN(CC)CCC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1 13585719 MXZZFQNOSIPRFH-UHFFFAOYSA-N 282.296 1.921 10 1 CDCF CCCn1c2c([n+](C)c1C)C(=O)c1ccccc1C2=O 1857612136 MAVLJCCWVIFGLJ-UHFFFAOYSA-N 269.324 1.806 10 1 CDCF CO[C@@]1(C)c2[nH]c3ccccc3c2C(=O)C(=O)[C@]1(C)O 2356674135 XDBOXJBUCNNICT-GJZGRUSLSA-N 273.288 1.546 10 1 CDCF CO[C@@H]1COCCN(Cc2ccc(N(C)C)cc2)C1 2356729239 OXNOEALLEQMROO-HNNXBMFYSA-N 264.369 1.600 10 1 CDCF COc1cccc2c1C(=O)c1c(O)cc(C=O)cc1C2=O 13481237 YADBCQYZMJGRIA-UHFFFAOYSA-N 282.251 1.989 10 1 CDCF O=C(O)c1cccc2c1C(=O)c1cccc(O)c1C2=O 90686704 ZXSXHGIOICBFFW-UHFFFAOYSA-N 268.224 1.866 10 1 CDCF COc1cc(/C=C\c2nc3cncnc3[nH]2)cc(O)c1O 587786718 VYQCZQVVHDRAKA-IHWYPQMZSA-N 284.275 1.943 10 1 CDCF O=C1c2cccc(O)c2C(=O)c2c1cc(O)c(CO)c2O 14811253 KIMJRLOJUKVEEZ-UHFFFAOYSA-N 286.239 1.071 10 1 CDCF CCOC(=O)c1noc2c1C(=O)c1ccccc1C2=O 45338179 IMISCMTZIATGOP-UHFFFAOYSA-N 271.228 1.627 10 1 CDCF CNC[C@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@@H]1C 95661990 CKFQXWNXWHCERA-XHDPSFHLSA-N 291.395 1.441 10 1 CDCF C[C@]1(O)CC[C@H](O)[C@@]2(C)c3ccc(O)c(O)c3C(=O)C[C@H]12 2356745526 ITNYHNKTEXYZKM-KNPMLCFXSA-N 292.331 1.464 10 1 CDCF CC1=CC(=O)O[C@H]1COC(=O)C=Cc1ccc(O)c(O)c1 2356433325 HBXZQGVBVFMZGQ-ZDUSSCGKSA-N 290.271 1.526 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@H]1N=Nc1ccc(O)cc1 254010874 UWAZOHPSNXWCDY-VIFPVBQESA-N 277.309 1.306 10 1 CDCF CN(C)CCCn1ccc2c1C(=O)c1cccnc1C2=O 53243915 NIZNOHLHLBGSBO-UHFFFAOYSA-N 283.331 1.610 10 1 CDCF O=C(NCc1ccc(O)cc1O)c1cc(O)cc(O)c1 35804206 OFDRVQUXDYIMFW-UHFFFAOYSA-N 275.260 1.439 10 1 CDCF in-vivo C/C(O)=C1/C(=O)N2c3ccccc3C(C)(C)N2C1=O 101892024 XZYFMMIDUCHJDZ-DHZHZOJOSA-N 258.277 1.858 10 1 CDCF CCN(CC)/[N+]([O-])=N/OCOC(=O)c1ccccc1O 96933112 YLDKBQDYBDXBRK-SQFISAMPSA-N 283.284 1.657 10 1 CDCF CN1C(=O)/C(=C\C=C\c2cccs2)C(=O)NC1=S 1857749954 SWFCVBSCSBRNRH-RXXVAJQJSA-N 278.358 1.561 10 1 CDCF OC[C@@H]1O[C@@H](c2cccc3cc(O)c(O)cc23)C[C@H]1O 5922805 RXPQBQNHFXMGHD-KFWWJZLASA-N 276.288 1.434 10 1 CDCF O=C(O)CCCCN1Cc2c(O)cc(O)cc2C1=O 1772579764 HMZRYPLRIDLTNP-UHFFFAOYSA-N 265.265 1.309 10 1 CDCF O=C1c2c(O)cccc2O[C@@H](c2cccc(O)c2O)[C@@H]1O 1772653940 KPMFGVXDVOQTAW-CABCVRRESA-N 288.255 1.481 10 1 CDCF NC(=O)c1cccc2c1N[C@@H](C(=O)O)[C@@H]1CC=C[C@H]21 4030449 SFECPFRNSUQPBG-JWKOBGCHSA-N 258.277 1.324 10 1 CDCF O=c1[nH]c2cc(O)c(O)cc2c2cc(O)c(O)cc12 13737747 DGBGQRANCYITIY-UHFFFAOYSA-N 259.217 1.504 10 1 CDCF COC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 40425299 SGDMEGYCHABPCQ-UHFFFAOYSA-N 298.250 1.660 10 1 CDCF CN(CCO)c1ccc(-c2nc3c(O)nncc3[nH]2)cc1 587193003 OQNNGGYMVWDECQ-UHFFFAOYSA-N 285.307 1.154 10 1 CDCF O=C1NC(=S)/C(=C/c2ccc(O)c(O)c2O)S1 95552985 AEYVPPVMCLJOGX-UTCJRWHESA-N 269.303 1.928 10 1 CDCF Cc1ccnc2c1CCN[C@]2(C)c1cc(O)c(O)cc1O 963071038 IVAWXJGMYPJNML-MRXNPFEDSA-N 286.331 1.916 10 1 CDCF CN1C(=O)[C@H](/N=N\c2ccccc2C(=O)O)N(C)C1=S 73273573 UIBCKVKPIRZEOF-WMUVVQJISA-N 292.320 1.483 10 1 CDCF CNC(=O)[C@@H]1Nc2c(OC)cccc2[C@@H]2C=CC[C@@H]12 1911570832 XRCPEQJBYOOACD-DRCTWCGVSA-N 258.321 1.895 10 1 CDCF O=c1c(-c2ccc(O)c(O)c2)cnc2ccccn12 1772654560 UDECNCIGYOGUGX-UHFFFAOYSA-N 254.245 1.773 10 1 CDCF Cc1c(O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O 21988820 ABJNJFJDICFQPE-UHFFFAOYSA-N 270.240 1.887 10 1 CDCF O=C1c2c(O)cccc2C(=O)[C@@H]2C=C(O)C=C(CO)[C@@H]12 2356341858 ZBXHGPGFKKYRDR-ZYHUDNBSSA-N 272.256 1.378 10 1 CDCF CC[C@H](O)C[C@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1 238741782 XCWDJONCLJQUIX-DTWKUNHWSA-N 282.292 1.349 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccc(O)cc1 18145510 UWAZOHPSNXWCDY-GEUDXBDSSA-N 277.309 1.306 10 1 CDCF CC(=O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O 34084833 RABXYJBFTPBKKL-UHFFFAOYSA-N 256.213 1.963 10 1 CDCF COc1ccc(N2CCN([C@@H]3CCCN(C)C3)CC2)cc1 20534917 MXLSMCSAPGOJED-MRXNPFEDSA-N 289.423 1.911 10 1 CDCF COc1ccc(C(=O)CC(=O)C(=O)O)cc1CN=[N+]=[N-] 13488690 RYMKBXLSZQTEHG-UHFFFAOYSA-N 277.236 1.732 10 1 CDCF CN(C)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 34399461 HVQOQPVXEVXEAN-LCYFTJDESA-N 271.189 1.236 10 1 CDCF OC1=C[C@H](O)[C@H](C[C@H](O)Cc2ccc(O)c(O)c2)C(O)=C1 2356736776 MXRRBIYEFLXYFU-CDMKHQONSA-N 294.303 1.266 10 1 CDCF O/[N+](=N/c1nonc1Cl)c1nonc1Cl 82053289 LBWWXOAWVTTZKB-UHFFFAOYSA-N 251.997 1.577 10 1 CDCF CC(C)(O)[C@H]1Cc2c(O)c(O)cc(/C=C/C(=O)O)c2O1 238739123 DABSIZUNYJTFDJ-HMDXOVGESA-N 280.276 1.270 10 1 CDCF O=C1c2ccc(CN3CCCC3)cc2C(=O)c2nccnc21 28240379 VUKOGTYANSBRLF-UHFFFAOYSA-N 293.326 1.848 10 1 CDCF O=C1CC(=O)C(=O)C(c2c(C3CC3)[nH]c3ccccc23)C1=O 169717694 LLCWAGYRKAEVGX-UHFFFAOYSA-N 295.294 1.809 10 1 CDCF COc1cc(O)c2c3c(c(O)c(O)c(C)c13)C(=O)O[C@H]2O 2356854177 RMKIYSBIGZPJDJ-CYBMUJFWSA-N 292.243 1.435 10 1 CDCF COc1cc(/C=C\c2nc3c[nH]c(=N)[nH]c-3n2)cc(O)c1O 587784647 BSINXLQCUQPNHD-IHWYPQMZSA-N 299.290 1.307 10 1 CDCF CC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O 1857746809 QRPDBJLLBPNMHY-UHFFFAOYSA-N 255.229 1.961 10 1 CDCF O=Cc1cc2c(c(O)c1O)C(=O)c1c(O)cccc1C2=O 14775165 OOOAAVLKBUPQEA-UHFFFAOYSA-N 284.223 1.391 10 1 CDCF CC(C)=CC[C@]12O[C@H]1C(=O)c1c(O)ccc(O)c1C2=O 1617238 TWESJUCJKWFWQV-LSDHHAIUSA-N 274.272 1.971 10 1 CDCF endogenous,in-man O=C(O)C1=C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@@H]2C(O)=C1 59736840 HHQNGUQUHZYDEP-UFBFGSQYSA-N 286.239 1.470 10 1 CDCF biogenic,in-vitro [N-]=[N+]=NC1(N=[N+]=[N-])C(=O)NN=C(c2ccccc2)C1=O 73316306 GURMLGGKIDBNBJ-UHFFFAOYSA-N 270.212 1.407 10 1 CDCF O=C(O)c1cccc2c1N[C@@H](C(=O)O)[C@@H]1CC=C[C@H]21 3999430 SHWAPMMNOZJRKU-JWKOBGCHSA-N 259.261 1.923 10 1 CDCF O=C1c2cccc(O)c2C(=O)[C@@H]2C(CO)=CC(O)=C[C@H]12 2356341855 ZBXHGPGFKKYRDR-CMPLNLGQSA-N 272.256 1.378 10 1 CDCF OCc1cc(O)cc(O)c1Cc1ccc(O)c(O)c1 299820608 DEEJTWOVRVKJGM-UHFFFAOYSA-N 262.261 1.592 10 1 CDCF O=C1C(=O)[C@H](c2cccc(O)c2O)Oc2ccc(O)cc21 957811030 JQCKPOWXCBPPPP-HNNXBMFYSA-N 286.239 1.689 10 1 CDCF CC(=O)Oc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O 14775047 FSNVAVALTYJGOG-UHFFFAOYSA-N 298.250 1.799 10 1 CDCF O=C1C(=O)C(c2ccccc2)C(=O)C(=O)C1c1ccccc1 101639835 FIHGKMIHCLZCLR-UHFFFAOYSA-N 292.290 1.844 10 1 CDCF CC(C)C(=O)C(=O)c1ccc2c(c1O)C(=O)O[C@H](C)C2 2356800621 QENIZGPLDNYQLT-MRVPVSSYSA-N 276.288 1.901 10 1 CDCF COc1c(O)cc2c(c1O)C(=O)c1cccc(O)c1C2=O 14725211 LITYNJFXKVFCBW-UHFFFAOYSA-N 286.239 1.587 10 1 CDCF CCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O 66165826 NSOMCJDHOCHGKJ-UHFFFAOYSA-N 284.339 1.673 10 1 CDCF N[S@](=O)c1ccc(/N=N/c2ccc(O)nc2O)cc1 474609934 XLPGMGWRMQHMLZ-JUWJPQTCSA-N 278.293 1.890 10 1 CDCF O=c1cc(-c2ccc(O)c(O)c2)nc2ccccn12 28711573 SPWYSPNCDRPTFB-UHFFFAOYSA-N 254.245 1.773 10 1 CDCF O=C1c2cccc(O)c2C2=N[C@@H](CCO)Oc3cccc1c32 96937637 SZKZVXQJPPRDSV-CYBMUJFWSA-N 295.294 1.875 10 1 CDCF O=c1[nH]c2cc(O)c(O)cc2c2ccc(O)c(O)c12 3815814 ZXJHTYLAPAVWGS-UHFFFAOYSA-N 259.217 1.504 10 1 CDCF CC(=O)N[C@@H](CSCC=C(C)C)C(=O)C=[N+]=[N-] 27632727 HZDIEBWRKBNFAU-JTQLQIEISA-N 255.343 1.060 10 1 CDCF COc1cccc2c1C(=O)c1c(C)cc(O)nc1C2=O 64527189 AMXHYKPAYOGDPO-UHFFFAOYSA-N 269.256 1.880 10 1 CDCF COn1c2c(c3ccccc31)C(=O)c1cnccc1C2=O 28458759 QOFPVXTTWFFLJN-UHFFFAOYSA-N 278.267 1.870 10 1 CDCF C[C@@H](O)CCC[C@H]1Cc2c(ccc(O)c2O)C(=O)O1 2356843043 NBFFCYBLWDXBRR-BDAKNGLRSA-N 266.293 1.730 10 1 CDCF CO[C@]1(C)c2[nH]c3ccccc3c2C(=O)C(=O)[C@@]1(C)O 653854652 XDBOXJBUCNNICT-HUUCEWRRSA-N 273.288 1.546 10 1 CDCF O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCCC2)c([N+](=O)[O-])c1 36380541 IXVUWTKIDGYBHL-PTNGSMBKSA-N 297.227 1.770 10 1 CDCF O=C1NC(=S)/C(=C/c2ccc(-c3nnn[nH]3)cc2)S1 95556512 DAENRNPHDSQFOC-YVMONPNESA-N 289.345 1.991 10 1 CDCF CN1C[C@@H]2OCc3cc(O)c(O)cc3[C@@]23C=CCC[C@H]13 86033461 WVQURHNSWUTTHF-HRCADAONSA-N 273.332 1.898 10 1 CDCF O=c1c(-c2ccc(O)c(O)c2)nnc2[nH]c3ccccc3n12 169716239 GGHINWBMZXGCLY-UHFFFAOYSA-N 294.270 1.649 10 1 CDCF COc1ccc(N2CC[N+]3(CCN(C)CC3)CC2)cc1 66111947 ODKRRBXFNBIQBG-UHFFFAOYSA-N 276.404 1.277 10 1 CDCF [N-]=[N+]=NCCCCCCc1nc2c(O)nc(=N)[nH]c2[nH]1 587260295 QMJXSTGRYBMZIX-UHFFFAOYSA-N 276.304 1.884 10 1 CDCF O=Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 14775169 QFXNYLFHBVQEQY-UHFFFAOYSA-N 284.223 1.391 10 1 CDCF biogenic,in-vitro CN(Cc1ccc(N2CCCC2)cc1)c1nnnn1C 95665691 XWOTXSPPWPFXPF-UHFFFAOYSA-N 272.356 1.447 10 1 CDCF CC(/N=[N+](\[O-])CCCC[C@H](C)O)=C1\OC(=O)C=C[C@@H]1O 13367647 SWZKMXZNKPKHAA-MSJTZDDVSA-N 284.312 1.205 10 1 CDCF N[C@@H](Cc1ccc(O)cc1)c1c(O)cc(O)cc1O 45496180 KEGNJOXPOKHIJH-NSHDSACASA-N 261.277 1.752 10 1 CDCF Cc1cc(C)c(C2C(=O)N3CCOCCN3C2=O)c(C)c1 103272826 OEDTTWMCNLYKFR-UHFFFAOYSA-N 288.347 1.311 10 1 CDCF O=C1C(=O)c2nc(CN3CCOCC3)oc2-c2ccccc21 653715992 IBKJUMLMWTXJHV-UHFFFAOYSA-N 298.298 1.553 10 1 CDCF O=C1C(=O)[C@H](c2ccc(O)cc2O)Oc2ccc(O)cc21 957811114 VPVRALWNOCALQL-HNNXBMFYSA-N 286.239 1.689 10 1 CDCF O=C1c2cccnc2C(=O)c2[nH]c(-c3cscn3)nc21 1857656321 VBFBVZVXIYLUJL-UHFFFAOYSA-N 282.284 1.704 10 1 CDCF Nc1ccc2c(c1)[n+]([O-])c1ccc(Cl)cc1[n+]2[O-] 101007398 HQDDKTHVIBWTNG-UHFFFAOYSA-N 261.668 1.495 10 1 CDCF COc1ccc2c(c1O)C(=O)[C@@H](OC)[C@@H](C)C2=O 2356713876 UZJJBBNPEYBKCH-IYQDAUBNSA-N 250.250 1.431 10 1 CDCF CCCCC[C@@H]1C(=O)N(CC)c2scn[n+]2C1=O 101331672 JAORQDZHBOOVLL-SECBINFHSA-N 268.362 1.634 10 1 CDCF O=C1c2cccc(O)c2C(=O)c2c1cc(CO)c(O)c2O 14811210 FWDJFYYRADDLPT-UHFFFAOYSA-N 286.239 1.071 10 1 CDCF O=C1c2cccnc2C(=O)c2c1c(C(=O)O)c1ccccn21 1857767439 MKTJVGXUMDRLRB-UHFFFAOYSA-N 292.250 1.808 10 1 CDCF COc1ccc2c(c1O)C(=O)[C@@H](OC)[C@H](C)C2=O 2356713877 UZJJBBNPEYBKCH-UANNBLPKSA-N 250.250 1.431 10 1 CDCF O=c1c2ccccc2nc2n1N[C@@H](c1ccc(O)c(O)c1)C2 98081879 QRNJPRNLVITJAH-GFCCVEGCSA-N 295.298 1.649 10 1 CDCF CN1CCc2cn(C)nc2[C@@H]1c1cc(C=O)ccc1O 963954306 IXXZYIGKBTWAHO-HNNXBMFYSA-N 271.320 1.516 10 1 CDCF CN1CCN(c2ccccc2CN=NC(N)=S)CC1 410428670 KAASZVAHBVMHCO-UHFFFAOYSA-N 277.397 1.634 10 1 CDCF in-vivo C[C@H]1CCCc2c(O)c(O)c3c(c21)COC(=O)[C@]3(C)O 13301430 JJAZJHQERFKZAF-NZFNHWASSA-N 278.304 1.802 10 1 CDCF [N-]=[N+]=N[C@@H]1C[C@@H](O)CC(=O)[C@H]1OC(=O)c1ccccc1 6095838 QETWIHYFLBMVCZ-FOGDFJRCSA-N 275.264 1.615 10 1 CDCF CC(C)(O)[C@H]1Cc2c(O)c(O)cc(C=CC(=O)O)c2O1 2356540992 DABSIZUNYJTFDJ-SNVBAGLBSA-N 280.276 1.270 10 1 CDCF CC(C)NC1=NNC(=O)/C1=C\c1cc2ccccc2[nH]1 63539476 JVURXNNRGXPWGP-WQLSENKSSA-N 268.320 1.993 10 1 CDCF OCc1ccc([C@@H]2NCCc3cc(O)c(O)cc32)o1 1857547742 ZMPNNGOYXFMPMX-CQSZACIVSA-N 261.277 1.418 10 1 CDCF OC1=C[C@H](O)[C@@H](C[C@@H](O)Cc2ccc(O)c(O)c2)C(O)=C1 95099496 MXRRBIYEFLXYFU-NDMJEZRESA-N 294.303 1.266 10 1 CDCF biogenic,in-vitro Oc1ccc([C@H]2Oc3cc(O)c(O)cc3C[C@H]2O)cc1O 213001602 JDRDONQZRBXLMB-UKRRQHHQSA-N 290.271 1.546 10 1 CDCF COc1cc(O)c2c(c1O)C(=O)[C@@H](CC(C)=O)[C@@H](C)C2=O 2356720985 PNLCUSOXXKPMPN-SFYZADRCSA-N 292.287 1.717 10 1 CDCF N[C@H](Cc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)O 87612854 PPWSAYIXJJDZPS-CQSZACIVSA-N 295.294 1.416 10 1 CDCF Cc1ccc2c(c1O)C(=O)c1cc(O)c(O)c(O)c1C2=O 14760768 BCNQJCOWMBZAAW-UHFFFAOYSA-N 286.239 1.593 10 1 CDCF CO[C@@H](C)CCOC(=O)c1cc(O)c(O)c(O)c1 1911580727 HOYSUQJWSMXROW-ZETCQYMHSA-N 256.254 1.385 10 1 CDCF CCNC(=O)c1cc2c(N)c(C(=O)OC)sc2nc1C 1857560282 FCYDZVDHTFJJGA-UHFFFAOYSA-N 293.348 1.723 10 1 CDCF C[C@H]1CC(=O)Nc2ccc(/N=N/N(C)C)cc2N1C=O 5822949 VYDUJGMWUAWQOE-FZQCLQRZSA-N 275.312 1.940 10 1 CDCF Oc1ccc2c(c1O)Cc1ccc(O)c3c1[C@H]2CNC3 13479467 BODQFERAMYJCGI-NSHDSACASA-N 269.300 1.943 10 1 CDCF CC(C)(C)NC[C@H](O)COc1ccc(O)c(O)c1 11422408 GWXLUBAMOLHDHG-VIFPVBQESA-N 255.314 1.226 10 1 CDCF COc1ccc2c(c1O)C(=O)[C@H](OC)[C@H](C)C2=O 2356713874 UZJJBBNPEYBKCH-CAAJLBCPSA-N 250.250 1.431 10 1 CDCF CC(=O)OCc1cnc2c(c1)C(=O)c1ccccc1C2=O 28014199 XDDPOSDZWHBZPW-UHFFFAOYSA-N 281.267 1.920 10 1 CDCF O=C1C(=O)[C@@H](c2ccccc2O)Oc2ccc(O)cc21 957811089 ROFANPGTDNLHTM-OAHLLOKOSA-N 270.240 1.983 10 1 CDCF Nc1cccc(-n2nnc3c2C(=O)c2ccccc2C3=O)c1 1911582985 FXTOEQIVQPUGBK-UHFFFAOYSA-N 290.282 1.625 10 1 CDCF O=C1CN2Cc3cc(N4CCCC4)ccc3NC2=N1 29204089 UIGJYXDSKOYKJD-UHFFFAOYSA-N 256.309 1.411 10 1 CDCF Oc1cc(O)c2c(c1)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2 238742295 ADRVNXBAWSRFAJ-GXTWGEPZSA-N 290.271 1.546 10 1 CDCF O=C1c2ccccc2C(=O)c2c1nnn2-c1cccc(O)c1 1911584365 JMZXOLKDVQSLFH-UHFFFAOYSA-N 291.266 1.748 10 1 CDCF O=C1NC(=O)C(c2cc(O)c(O)c(O)c2)=C1c1ccccc1 45393454 HFMPFPQMCGYGCY-UHFFFAOYSA-N 297.266 1.371 10 1 CDCF CCc1n[n+]2c(s1)N(CC)C(=O)[C@H](CC)C2=O 100961218 ZHUFRALWGPTCEF-ZETCQYMHSA-N 254.335 1.026 10 1 CDCF O=C1c2ccccc2C(=O)c2c1nnn2-c1ccncc1 1911584062 GJFMCLVWBKDUDL-UHFFFAOYSA-N 276.255 1.438 10 1 CDCF Cc1ccnc2c1C(=O)c1nccc(N(C)C)c1C2=O 28367177 IDTXWVXLPGMVPP-UHFFFAOYSA-N 267.288 1.626 10 1 CDCF NCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O 27634426 YJANRBQFSBYKEU-UHFFFAOYSA-N 282.299 1.538 10 1 CDCF N=C1c2nc3n(c2C(=O)c2nc4n(c21)CCCC4)CCCC3 84635612 LSJYKGSGZXKCFX-UHFFFAOYSA-N 295.346 1.713 10 1 CDCF CC(=O)[C@@H]1C(C)=NC(=S)N[C@@H]1c1ccccc1O 169724632 WFLPWRRNYMQUGS-NWDGAFQWSA-N 262.334 1.988 10 1 CDCF Nc1nc(Sc2ncc([N+](=O)[O-])s2)c2nc[nH]c2n1 40914423 OKOKSWNPIPNMDN-UHFFFAOYSA-N 295.309 1.451 10 1 CDCF O=c1ccoc(-c2cc3ccc(O)c(O)c3oc2=O)c1O 199704257 HOGMEMKCBVUOIM-UHFFFAOYSA-N 288.211 1.530 10 1 CDCF C[C@@H](CCO)COC(=O)/C=C/c1ccc(O)c(O)c1 84154241 ISCFZGDGRGXVNJ-GFAPAMAISA-N 266.293 1.673 10 1 CDCF biogenic,in-vitro CCNC(=O)c1c(C)oc2c1C(=O)c1cccnc1C2=O 1857644276 NAGAUPBHDSNABP-UHFFFAOYSA-N 284.271 1.508 10 1 CDCF CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c(O)ccc(O)c1C2=O 1617235 TWESJUCJKWFWQV-CABCVRRESA-N 274.272 1.971 10 1 CDCF endogenous,in-man Cc1nc2c(nc1C)-c1[nH]c3c(c1C(=O)C2=O)CCCC3=O 1662975 FFDLGUGEXACMRQ-UHFFFAOYSA-N 295.298 1.987 10 1 CDCF CCCN(CCO)[C@@H]1CCc2cc(O)c(O)cc2C1 29549416 OXAVNMPELOVYGO-CYBMUJFWSA-N 265.353 1.659 10 1 CDCF Nc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]7[C@@H]5[C@@H]3[C@@H]7[C@@]2(O)[C@H]64)cc1 1857555094 UUCJCPQSKNHJQB-UYXRRPAWSA-N 280.371 1.529 10 1 CDCF O=C1c2ccncc2C(=O)c2c(-c3ccncc3)noc21 84723227 PPVFLNVMHPWMFO-UHFFFAOYSA-N 277.239 1.907 10 1 CDCF CC(C)NC[C@@H](c1ccc(O)c(O)c1)S(=O)(=O)O 28256113 ZWPAWKMYYCYQQM-NSHDSACASA-N 275.326 1.025 10 1 CDCF COc1cc(/C=C\c2nc3cnncc3[nH]2)cc(O)c1O 587786741 WKYNGKHEUCGXHN-IHWYPQMZSA-N 284.275 1.943 10 1 CDCF [O-][n+]1onc2ccc([CH-]N=[N+]=Cc3ccccc3O)cc21 169720462 ITSBPORVOLCRAY-UHFFFAOYSA-O 282.259 1.456 10 1 CDCF CO[C@]1(C)c2[nH]c3ccccc3c2C(=O)C(=O)[C@]1(C)O 2356674136 XDBOXJBUCNNICT-LSDHHAIUSA-N 273.288 1.546 10 1 CDCF O=C(O)c1cc(C=Cc2ccc(O)c(O)c2)cc(=O)o1 2356691175 ZUIOVKAJONGJHT-UHFFFAOYSA-N 274.228 1.920 10 1 CDCF O=C(O)[C@@H]1Cc2c(O)c(O)cc(Br)c2C=N1 1857594802 KTTNUWQWCNPDNQ-ZETCQYMHSA-N 286.081 1.289 10 1 CDCF OCc1ccc(C2=NCCc3cc(O)c(O)cc32)o1 1857771517 OWOFOGQFTHJPAW-UHFFFAOYSA-N 259.261 1.577 10 1 CDCF CC(=O)Nc1nnc(-c2cccc(O)c2O)s1 1772650622 ZNDGFIYGYMRRCB-UHFFFAOYSA-N 251.267 1.575 10 1 CDCF COc1ccc(C(=O)C(=O)c2ccc(OC)cn2)nc1 40846206 PYMLLCDSOJRUHN-UHFFFAOYSA-N 272.260 1.559 10 1 CDCF CN(C)CCCn1ccc2c1C(=O)c1ccncc1C2=O 53229490 NQIARGIZPMABGD-UHFFFAOYSA-N 283.331 1.610 10 1 CDCF COC(=O)CCC1=NNC(=O)/C1=C\c1c[nH]c2ncccc12 43011419 ZODVGBMZPWHBRJ-XFFZJAGNSA-N 298.302 1.385 10 1 CDCF [N-]=[N+]=N[C@@H](c1ccccc1)[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O 1772598719 YIPNFMPIPJPDEE-YBPUZQHNSA-N 275.264 1.482 10 1 CDCF NS(=O)(=O)c1ccc(N=Nc2ncccc2O)cc1 261146224 NXIPTBOTZGWDOZ-UHFFFAOYSA-N 278.293 1.850 10 1 CDCF Cc1cc(Cl)cc2c(C[C@H](N)C(=O)O)c(C=[N+]=[N-])[nH]c12 587626671 HEGKYQYRYBIFJF-JTQLQIEISA-N 292.726 1.733 10 1 CDCF O=C(O)c1cc(=O)c(O)c2c(O)c(O)c(F)cc2c1 1857567157 JVTAPUUTDVVYOL-UHFFFAOYSA-N 266.180 1.154 10 1 CDCF Cc1cnc2nc3c(n2c1)C(=O)C(=O)c1cccnc1-3 28651734 PAMCROMTZDXCEV-UHFFFAOYSA-N 264.244 1.479 10 1 CDCF Cn1ccc2c1C(=O)Cn1ccnc1C2=C1CCNCC1 13613171 CVHQTOGEHBNYHC-UHFFFAOYSA-N 282.347 1.603 10 1 CDCF Cn1c(=O)c2c(Cl)cccc2c(=O)n1CCN=[N+]=[N-] 169350355 SSWRUPUZAUQOPS-UHFFFAOYSA-N 279.687 1.664 10 1 CDCF COc1ccccc1/N=N\[C@@H]1C(=O)N(C(N)=S)N=C1C 16925816 SXDYEUOBGPCCHZ-PQJBRBTKSA-N 291.336 1.609 10 1 CDCF Oc1cc2c(cc1O)[C@H]1CN[C@@H](C2)c2cc(O)c(O)cc21 27712518 YJGZFIYAGPIAJX-NEPJUHHUSA-N 285.299 1.841 10 1 CDCF CCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(F)cc2c1 1857552908 RMFNUYIFIBWHFF-UHFFFAOYSA-N 294.234 1.633 10 1 CDCF CNC(=O)[C@@H]1Nc2c(OC)cccc2[C@H]2C=CC[C@H]21 1911570834 XRCPEQJBYOOACD-GLXFQSAKSA-N 258.321 1.895 10 1 CDCF CN(Cc1ccccc1)N=Nc1nc[nH]c1C(N)=O 263593919 BVEKLRFEXUUIHL-UHFFFAOYSA-N 258.285 1.639 10 1 CDCF CCOC(=O)c1cc(O)c(=O)c2cc(O)c(O)cc2c1 13527326 GTPROVBMMOQGSS-UHFFFAOYSA-N 276.244 1.494 10 1 CDCF Cc1cc(O)c2c3c(c(O)c(O)c(O)c13)[C@@H](O)OC2=O 2356876177 ZIAHWGCHZFUTMT-ZDUSSCGKSA-N 278.216 1.132 10 1 CDCF COC(=O)c1ccccc1/N=N\c1c(O)n[nH]c1N 102381008 VODSFIGVXIAVLX-YPKPFQOOSA-N 261.241 1.900 10 1 CDCF Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN=[N+]=[N-])c1 45350991 HHAWQCWTBXSJCG-PWSUYJOCSA-N 276.344 1.430 10 1 CDCF CC(=O)C1(C(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)CC1 5836929 MFYLMUGCXROFCS-UHFFFAOYSA-N 292.316 1.027 10 1 CDCF CC[C@@H](C)[C@H]1C(=O)N(CC)c2scn[n+]2C1=O 100963361 ZBGFGHHAZLIHIO-SFYZADRCSA-N 254.335 1.100 10 1 CDCF COc1ccc(N2CC[N+]3(CCOCC3)CC2)cc1 66075631 GIRQOXUPZSQMAG-UHFFFAOYSA-N 263.361 1.362 10 1 CDCF CC(C)=C1NC(=O)c2c1oc(=O)c1ccc(O)c(O)c21 2356798030 OUEDJTROCDAHID-UHFFFAOYSA-N 273.244 1.699 10 1 CDCF CC(=O)[C@H]1C(C)=NC(=S)N[C@@H]1c1ccccc1O 169724633 WFLPWRRNYMQUGS-VXGBXAGGSA-N 262.334 1.988 10 1 CDCF CN(C)CCn1ccc2c1C(=O)c1cccnc1C2=O 53298845 SLJGBQZESWMVQF-UHFFFAOYSA-N 269.304 1.220 10 1 CDCF O=C1c2ccccc2C(=O)c2[nH]c(-c3cnc[nH]3)nc21 1857654577 UBQJXRMWOLLRLZ-UHFFFAOYSA-N 264.244 1.575 10 1 CDCF COc1c(O)cc(O)c2c1C(=O)c1cc(C)ncc1C2=O 1857760017 OHNMVGHHHMYTJO-UHFFFAOYSA-N 285.255 1.585 10 1 CDCF COc1cccc2nc3c(nc12)C(=O)c1cnncc1C3=O 28651693 JUNIDICBWWHAIV-UHFFFAOYSA-N 292.254 1.204 10 1 CDCF C[C@H]1CC(=O)C(=O)CCC(=O)O[C@H](C)CC=CC(=O)O1 2356391171 KXRSFWZMXFAPOS-ZJUUUORDSA-N 282.292 1.118 10 1 CDCF COC(=O)C1=C(c2ccc(O)c(O)c2)C[C@H]2CC[C@H]1N2C 100909252 QZZUDVMQVVGVGN-ZYHUDNBSSA-N 289.331 1.891 10 1 CDCF O=C1c2cccc(O)c2C(=O)c2c1ccc(O)c2CO 13327872 YNKDPCKPMPOEAQ-UHFFFAOYSA-N 270.240 1.366 10 1 CDCF CC(O)=C1C(=O)N2c3ccccc3C(C)(C)N2C1=O 1857618390 XZYFMMIDUCHJDZ-UHFFFAOYSA-N 258.277 1.858 10 1 CDCF C[C@@]12c3ccc(O)c(O)c3C(=O)C[C@H]1[C@](C)(O)CC[C@H]2O 238770146 ITNYHNKTEXYZKM-UAXWRAGISA-N 292.331 1.464 10 1 CDCF CC(=O)Cc1c(C)c(O)c2c(c1O)C(=O)CCC2=O 218937423 ZQIYBGRIURFSLB-UHFFFAOYSA-N 262.261 1.697 10 1 CDCF NC(=O)c1nc[nH]c1NN=NCc1cccs1 1857773929 KMKRQWHBDLKVPO-UHFFFAOYSA-N 250.287 1.549 10 1 CDCF NC(=S)N=Nc1c(O)cc(O)c2nc(O)ccc12 299813932 OBRQAPRZSYQOFM-UHFFFAOYSA-N 264.266 1.679 10 1 CDCF Cc1[nH]nc(O)c1N=Nc1cc(C(N)=O)cc(C(N)=O)c1 617978362 AEBZEQMYYLEIKE-UHFFFAOYSA-N 288.267 1.037 10 1 CDCF O=C1c2cccnc2C(=O)c2[nH]c(-c3ccccn3)nc21 1857654146 VZNBSCPGDFNGMF-UHFFFAOYSA-N 276.255 1.642 10 1 CDCF C[C@H](O)c1occ2c1C(=O)c1cc(O)cc(O)c1C2=O 2356824906 GZYBNFGYELPREB-YFKPBYRVSA-N 274.228 1.520 10 1 CDCF O=C(NCCc1ccc(O)c(O)c1)n1nnc2ccccc21 95572006 XHWJEZMIKPEAFG-UHFFFAOYSA-N 298.302 1.643 10 1 CDCF Nc1ccc(CNC(=O)OCCCc2c[nH]cn2)cc1 13747073 YLWSHUHEOAKOBV-UHFFFAOYSA-N 274.324 1.851 10 1 CDCF CS(=O)(=O)c1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)cc1 29410222 WBVHUFGFUWVDDA-VIFPVBQESA-N 296.308 1.726 10 1 CDCF O=C1NC(=S)NC(=O)C1=Cc1ccc2ccccc2n1 13000657 ZFWWKBVLOKXXIS-UHFFFAOYSA-N 283.312 1.149 10 1 CDCF Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(O)nc1=S 17176062 LQGXMSIIZGFDND-BWZBUEFSSA-N 283.313 1.585 10 1 CDCF CO/C(=C/C(=O)O)C[C@H](O)CCc1ccc(O)c(O)c1 1772585946 IIYNYUOTMPHFNW-MXBGMFSPSA-N 282.292 1.396 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccc(F)cc1 102694090 QIAYRJDSJHMCCS-IRUFBXEESA-N 279.300 1.740 10 1 CDCF O=C1NN=C(c2ccccc2)/C1=C/Nc1cc[nH]n1 72176501 OJQQQFXFPYDEPM-NTMALXAHSA-N 253.265 1.240 10 1 CDCF COC(=O)/C=C\C(O)=C1\C(=O)Oc2cc(O)c(O)cc21 200652189 KMDRFFVKFCAYPX-KVQNYADJSA-N 278.216 1.015 10 1 CDCF CC(C)OC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 1857544680 YBRUTCOOBVMJQK-UHFFFAOYSA-N 290.271 1.882 10 1 CDCF NC(=O)c1cccc2c(NCc3ccc(N)cc3)ncnc12 114347986 NPSTWKVVOHABJN-UHFFFAOYSA-N 293.330 1.923 10 1 CDCF NCC(=O)Nc1csc2c1C(=O)c1ccccc1C2=O 72106097 PNVPVKLRSIIWAI-UHFFFAOYSA-N 286.312 1.421 10 1 CDCF O=C1c2cccc(O)c2C2=N[C@H](CCO)Oc3cccc1c32 96937636 SZKZVXQJPPRDSV-ZDUSSCGKSA-N 295.294 1.875 10 1 CDCF Nc1nc(N)c(N=Nc2ccc(C(=O)O)cc2)c(N)n1 253916534 KJXBXATYKAWGBL-UHFFFAOYSA-N 273.256 1.337 10 3 CDCF O=c1c2c(O)cc(O)cc2oc2cc(O)c(O)c(O)c12 14648898 CPYMCPUQYWENOG-UHFFFAOYSA-N 276.200 1.474 10 1 CDCF Oc1ccc2c(c1)O[C@@H]1c3cc(O)c(O)cc3O[C@H]2[C@@H]1O 13412944 NREPOMIEDIKIAZ-RRFJBIMHSA-N 288.255 1.732 10 1 CDCF CN(C)/N=N/c1nn([C@H]2CCCCO2)cc1C(N)=O 18101559 DGLMNZZCNSXUIR-FHGZOZNJSA-N 266.305 1.241 10 1 CDCF OC1=C[C@H](O)[C@H](C[C@@H](O)Cc2ccc(O)c(O)c2)C(O)=C1 95099498 MXRRBIYEFLXYFU-GAFUQQFSSA-N 294.303 1.266 10 1 CDCF biogenic,in-vitro Oc1ccc(-c2cn(-c3ccc(O)c(O)c3)nn2)cc1O 142479947 LHRPIPGZXXRADL-UHFFFAOYSA-N 285.259 1.757 10 1 CDCF Oc1nc(O)c2ccc(-c3cccc(O)c3O)nc2n1 587560200 DGOAFJUXUUFIQL-UHFFFAOYSA-N 271.232 1.514 10 1 CDCF Oc1ccc([C@H]2Oc3c(ccc(O)c3O)C[C@@H]2O)cc1O 14643018 TXULLYMENMRLHL-GXTWGEPZSA-N 290.271 1.546 10 1 CDCF O=C1c2ccccc2O[C@@H](c2cccc(O)c2O)[C@@H]1O 1857628727 AHLOQKMQLYNCDD-CABCVRRESA-N 272.256 1.775 10 1 CDCF Oc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(O)cc3[C@H](C2)N1 27719365 FXFLVMCXSZBKTH-RYUDHWBXSA-N 285.299 1.993 10 1 CDCF C[n+]1nn(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O 169310464 MMQPDKKAOLNZFD-UHFFFAOYSA-N 290.302 1.472 10 1 CDCF N[C@H](Cc1ccc(O)cc1)c1ccc(O)c(O)c1O 40791304 DKCWODNUYJOVGK-LLVKDONJSA-N 261.277 1.752 10 1 CDCF CN(CCO)c1ccc(-c2nc3c(O)nccc3[nH]2)cc1 587192800 DGIFKTLSWZVHEM-UHFFFAOYSA-N 284.319 1.759 10 1 CDCF C[C@@H](CCCCCN)NC[C@@H](O)c1ccc(O)c(O)c1 27720572 LQLPNJPSFBUTTK-XHDPSFHLSA-N 282.384 1.628 10 1 CDCF O=C1c2ccc(O)cc2O[C@@]1(O)Cc1ccc(O)c(O)c1 13311886 LCHNFNNYVOUXRN-HNNXBMFYSA-N 288.255 1.310 10 1 CDCF NS(=O)(=O)c1ccc(/N=N\N2CCCCC2)cc1 101404099 JXRSXOIWHQWBNW-YPKPFQOOSA-N 268.342 1.819 10 1 CDCF Oc1cccc(/C=C2\[C@H](O)Oc3ccccc3[C@H]2O)c1O 1911586324 RPJPKEJLQFTTNZ-BMEWNCGWSA-N 286.283 1.926 10 1 CDCF O=C(O)c1cccc2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@H]21 3999428 SHWAPMMNOZJRKU-VFWDIBGWSA-N 259.261 1.923 10 1 CDCF [N-]=[N+]=N[C@H]1C[C@@H](CO)S[C@H]1n1cnc2c(N)ncnc21 5941277 YLXJDLTWWNTGDI-JFWOZONXSA-N 292.328 1.084 10 1 CDCF CN1CCN(Cc2cc3c(nn2)-c2ccccc2C3=O)CC1 19367584 RGRONFKERSVOCR-UHFFFAOYSA-N 294.358 1.435 10 1 CDCF NC(=O)CCSC(=S)NCc1cccnc1 653707692 FXJMRZXWWPYAOJ-UHFFFAOYSA-N 255.368 1.065 10 1 CDCF CC(=O)c1cc2c(o1)C(=O)c1c(O)cccc1C2=O 13306573 MYDAXHYLQBNETF-UHFFFAOYSA-N 256.213 1.963 10 1 CDCF N=C(N)c1ccc(NC(=O)c2cccc(O)c2O)cc1 1857540869 HXLRDYRSXICSJR-UHFFFAOYSA-N 271.276 1.634 10 1 CDCF O=C1c2ccccc2C(=O)c2[nH]c(-c3cc[nH]n3)nc21 1857654339 FPNCUGIILRCLIF-UHFFFAOYSA-N 264.244 1.575 10 1 CDCF Cc1ccnc2c1C(=O)c1c(O)ccc(O)c1C2=O 28137343 YEWBLNITKBJITP-UHFFFAOYSA-N 255.229 1.577 10 1 CDCF Cc1cc(CNCC(N)=O)c(C)n1-c1ccc(F)cc1 95615557 WMIDAZMYWJQDQN-UHFFFAOYSA-N 275.327 1.808 10 1 CDCF O=C(O)c1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 3999429 SHWAPMMNOZJRKU-GMEUVTARSA-N 259.261 1.923 10 1 CDCF COc1ccc2c(c1OC)C(=O)c1cnccc1C2=O 1619523 ZXETZSMJIZKERY-UHFFFAOYSA-N 269.256 1.874 10 1 CDCF CCc1cccc2nc3c(nc12)C(=O)c1cnncc1C3=O 28651697 JNVMLBLPMYUGCM-UHFFFAOYSA-N 290.282 1.758 10 1 CDCF CC(C)(O)c1cc2c(o1)C(=O)c1c(O)cccc1C2=O 85947490 DNRATWJLZJTYGP-UHFFFAOYSA-N 272.256 1.988 10 1 CDCF CN(C)/[N+]([O-])=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 40567300 HVQOQPVXEVXEAN-UKTHLTGXSA-N 271.189 1.236 10 1 CDCF Cn1nnc(NCc2ccc(N3CCCC3)cc2)n1 95665677 MIFRMBIUMJWITJ-UHFFFAOYSA-N 258.329 1.422 10 1 CDCF OB1Oc2ccc(O)cc2C=C1c1ccc(O)c(O)c1 1857567731 YZUGZQGGNCOEBI-UHFFFAOYSA-N 270.049 1.756 10 1 CDCF Nn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 28642472 LNAMGLIEPZUMDS-UHFFFAOYSA-N 262.268 1.927 10 1 CDCF COc1ccc(C(=O)Cc2ccc(O)c(O)c2)c(O)c1O 64573206 LNHPTNVDSCYDJI-UHFFFAOYSA-N 290.271 1.943 10 1 CDCF Oc1nc(O)c2ccc(CCc3ccc(O)c(O)c3)nc2n1 587560988 LMGLIJJJLNUORN-UHFFFAOYSA-N 299.286 1.632 10 1 CDCF CN(CO)/N=N/c1ccc2c3c(cccc13)C(=O)NC2=O 1772657640 XYZMJZCRWVCOHE-WUKNDPDISA-N 284.275 1.604 10 1 CDCF O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O 6251605 IKFRFGXQHSBCQM-UHFFFAOYSA-N 298.250 1.500 10 1 CDCF in-vivo CC1=CC(=O)O[C@@H]1COC(=O)C=Cc1ccc(O)c(O)c1 2356433324 HBXZQGVBVFMZGQ-CYBMUJFWSA-N 290.271 1.526 10 1 CDCF Oc1cc(O)c2c(c1)C[C@@H](c1ccc(O)c(O)c1)[C@H](O)O2 2356436323 IIHFFTDIMBHKNG-ZUZCIYMTSA-N 290.271 1.546 10 1 CDCF CN(C)c1ccc([C@@H]2NC(=S)N3CCCCN23)cc1 96282407 DQYAYHVJTSBCMZ-CYBMUJFWSA-N 276.409 1.952 10 1 CDCF O=C(CO)Nc1csc2c1C(=O)c1ccccc1C2=O 72109735 HHMUZUKSWSURTK-UHFFFAOYSA-N 287.296 1.454 10 1 CDCF CC(=O)CCCC/[N+]([O-])=N/C(C)=C1/OC(=O)C=C[C@@H]1O 13367656 NXYAVGMFHAUNIG-LHUQTDQQSA-N 282.296 1.414 10 1 CDCF CN(CC(=O)O)Cc1c(O)ccc2ccc(=O)oc12 29062874 RDTKIKPXFASTOL-UHFFFAOYSA-N 263.249 1.015 10 1 CDCF COC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O 1857745500 LJJVPWDAZFWPED-UHFFFAOYSA-N 271.228 1.545 10 1 CDCF O=C1C(=O)[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 13828004 FMQGOSLZLQKFAM-HNNXBMFYSA-N 286.239 1.689 10 1 CDCF C[C@H](O)CCC[C@@H]1Cc2c(ccc(O)c2O)C(=O)O1 2356843044 NBFFCYBLWDXBRR-DTWKUNHWSA-N 266.293 1.730 10 1 CDCF O=S(=O)(/C=C/c1ccc(O)c(O)c1)C[C@@H]1CCCO1 1857618155 LWYHHYQJSYMBEJ-ZRQQLDRUSA-N 284.333 1.662 10 1 CDCF CCN(CC)/[N+]([O-])=N\Oc1ccnc(SC)n1 40566822 SLQOJZZDCYGBIB-WYMLVPIESA-N 257.319 1.712 10 1 CDCF COC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O 95554170 LEYVNYRJADEBDK-UHFFFAOYSA-N 256.213 1.842 10 1 CDCF COc1cc(/C=C/c2nc3cc[nH]c(=N)c3[nH]2)cc(O)c1O 587784604 BGGXDTBLMIOKOU-NSCUHMNNSA-N 298.302 1.961 10 1 CDCF CC1=NN(C(N)=S)C(=O)[C@@H]1N=Nc1ccccc1C 263592274 KZDYVCZKNAMYNP-SNVBAGLBSA-N 275.337 1.909 10 3 CDCF CO[C@]1(C)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1 2356325373 XINFJHCGZGHLHN-AWEZNQCLSA-N 278.260 1.640 10 1 CDCF C[C@@H](CCCCN)NC[C@@H](O)c1ccc(O)c(O)c1 27716206 ZSOJCZSTSRCFTL-IINYFYTJSA-N 268.357 1.238 10 1 CDCF CCOC(=O)c1c(C)oc2c1C(=O)c1cccnc1C2=O 1857634091 DOQJAKRLELECTO-UHFFFAOYSA-N 285.255 1.935 10 1 CDCF COc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 14725252 DGZZHABEBFUFSC-UHFFFAOYSA-N 286.239 1.587 10 1 CDCF C[C@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O 1579295 XJGFVZBTNKODFQ-LURJTMIESA-N 258.229 1.814 10 1 CDCF biogenic,in-vitro [N-]=[N+]=N[C@H]1C[C@H](CO)S[C@H]1n1cnc2c(N)ncnc21 5941466 YLXJDLTWWNTGDI-GOZTUDAPSA-N 292.328 1.084 10 1 CDCF Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O 14642500 OFZBQQUVMQGHDJ-RBSFLKMASA-N 290.271 1.331 10 1 CDCF O=C1C(c2ccccc2)=S=C2C=CC([N+](=O)[O-])=CN12 377806010 SNPJUZLMYVKDCX-UHFFFAOYSA-N 272.285 1.600 10 1 CDCF O=C(O)c1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O 27901256 SDOZHIOKZWFZOW-UHFFFAOYSA-N 268.224 1.866 10 1 CDCF CC(=O)O[C@@H]1C(=O)OC[C@@H](C)[C@@H]1c1ccc(C)c(O)c1O 145198169 KGGZFQSTZDCSND-UGQGEIBHSA-N 294.303 1.614 10 1 CDCF COc1cccc2c1C(=O)c1c(ccc(CO)c1O)C2=O 13327826 GIDRLUSLPCHOKR-UHFFFAOYSA-N 284.267 1.669 10 1 CDCF Cc1c2c(cc(=O)n1C)C(=O)c1ccccc1C2=O 27999428 BMCXTYRFKZBEEV-UHFFFAOYSA-N 253.257 1.469 10 1 CDCF CCn1c(=O)c2c(O)c(O)ccc2c2cc(O)c(O)cc21 13737749 GLSVWALKCATROA-UHFFFAOYSA-N 287.271 1.997 10 1 CDCF COc1c(O)cc(O)c2c1C(=O)c1cccc(O)c1C2=O 14725230 PYEXJCYQXUYFSF-UHFFFAOYSA-N 286.239 1.587 10 1 CDCF Nc1ccc(C2=NNC(=O)Cc3cc4c(cc32)OCO4)cc1 22723 FZBJYMKRNBONAQ-UHFFFAOYSA-N 295.298 1.422 10 1 CDCF COc1cc2cc(C[C@H](C)O)oc(=O)c2c(O)c1O 2356722951 UTVGKXNRFZBOGA-LURJTMIESA-N 266.249 1.136 10 1 CDCF CNc1nccn2c(-c3ccc(O)c(O)c3)cnc12 1857755423 MKAQPRNTDZQTBB-UHFFFAOYSA-N 256.265 1.849 10 1 CDCF CN(C)CCn1cc2c(c1)C(=O)c1cnccc1C2=O 28824268 OEFZWEFMOAHVPF-UHFFFAOYSA-N 269.304 1.220 10 1 CDCF CCOC(=O)/C=C/c1c(O)c(O)cc(N)c1SC 209566148 LQZZTDOBHZBKNU-SNAWJCMRSA-N 269.322 1.978 10 1 CDCF CCOC(=O)CCCn1cnc2cc(O)c(O)cc2c1=O 13800962 DJWHQVHMIMYJDX-UHFFFAOYSA-N 292.291 1.151 10 1 CDCF Cc1occ2c1C(=O)c1c(O)c3c(c(O)c1C2=O)OCO3 14827835 SBRHPPRXUMYUPY-UHFFFAOYSA-N 288.211 1.503 10 1 CDCF CN1CCC2=CC[C@@H]3OC(=O)c4cc(O)c(O)cc4[C@H]3[C@H]21 2356459716 WUKVVZRDLIZYGM-ZNMIVQPWSA-N 287.315 1.755 10 1 CDCF Cc1cc2c(cc1N1CCCCC1)CN1CC(=O)NC1=N2 29207890 NIEBAGYVGUUEPO-UHFFFAOYSA-N 284.363 1.918 10 1 CDCF Oc1cc2c(cc1O)[C@@H]1c3cccc(O)c3OC[C@]1(O)C2 82153935 WGNBPIWPFNYZRU-GOEBONIOSA-N 286.283 1.615 10 1 CDCF CCOC(=O)C(=Cc1cc(O)c(O)c(O)c1)C(=O)OCC 95586315 BVNYHJNDNBNBMR-UHFFFAOYSA-N 296.275 1.313 10 1 CDCF CS(=O)(=O)c1ccc(N2C[C@@H](CN=[N+]=[N-])OC2=O)cc1 29410219 WBVHUFGFUWVDDA-SECBINFHSA-N 296.308 1.726 10 1 CDCF Oc1cc2c(cc1O)[C@@H]1c3ccccc3OC[C@]1(O)C2 82151624 CVICQOPKQVSECJ-JKSUJKDBSA-N 270.284 1.909 10 1 CDCF Oc1cc(O)c2c(c1)C[C@H](c1ccc(O)c(O)c1)[C@@H](O)O2 238736916 IIHFFTDIMBHKNG-BMIGLBTASA-N 290.271 1.546 10 1 CDCF CN1CCOc2cc(/C=C3\SC(=O)NC3=O)ccc21 35905340 MWSKRXUXYVQQPP-XFFZJAGNSA-N 276.317 1.839 10 1 CDCF COC(=O)c1c(C)[nH]c2c1C(=O)C(=O)c1nc(C)c(C)nc1-2 1660743 SAURFKLIWWQIJG-UHFFFAOYSA-N 299.286 1.563 10 1 CDCF N[S@@](=O)c1ccc(/N=N/c2ccc(O)nc2O)cc1 474609933 XLPGMGWRMQHMLZ-IQGVVSCOSA-N 278.293 1.890 10 1 CDCF O=C1c2cc(O)ccc2C(=O)c2c(O)c(O)cc(O)c21 14725234 YDYZHFGRMQZMHP-UHFFFAOYSA-N 272.212 1.284 10 1 CDCF O=C1C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21 957811107 UZGDQZLIKOBROU-OAHLLOKOSA-N 270.240 1.983 10 1 CDCF O=Cc1c(O)cc2c(c1O)C(=O)c1cccc(O)c1C2=O 14775157 ZLTPIJXBXKYZKU-UHFFFAOYSA-N 284.223 1.391 10 1 CDCF biogenic,in-vitro COc1ccc(N2CCN(C(=O)n3cncn3)CC2)cc1 205849485 YPSPEYGBPXSNDP-UHFFFAOYSA-N 287.323 1.077 10 3 CDCF COc1cc(O)cc2c1C(=O)[C@H]1CO[C@@](C)(O)C[C@@H]1C2=O 102077548 QCQLJKHSJCMNNG-AMJWSMQMSA-N 292.287 1.141 10 1 CDCF O=C1C(=O)c2c(nc3ncccn23)-c2ncccc21 28651731 ANQNFFOSXIYUIE-UHFFFAOYSA-N 250.217 1.170 10 1 CDCF CN1C(=O)NC(=O)/C(=C\Nc2cccc3ccccc23)C1=O 1772603777 QRHKCOPALRZVNH-FMIVXFBMSA-N 295.298 1.844 10 1 CDCF Cc1cc2c(c(O)c1O)C(=O)c1cc(O)cc(O)c1C2=O 238754874 FTEZMFWDZJWDMU-UHFFFAOYSA-N 286.239 1.593 10 1 CDCF CC[C@H](O)C[C@@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1 2356517107 XCWDJONCLJQUIX-IUCAKERBSA-N 282.292 1.349 10 1 CDCF O=C(/C=C/c1ccc(O)c(O)c1)OC/C=C/CO[N+](=O)[O-] 84732293 UXYLXAWZZQQPJG-ZMVSMXTFSA-N 295.247 1.419 10 1 CDCF CC(C)(CO)NCc1cc2c(o1)C(=O)c1ccccc1C2=O 40952488 AMUURBBVXLUMHE-UHFFFAOYSA-N 299.326 1.916 10 1 CDCF Cc1ccc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O 13454708 WWWXHYLOWHBTBQ-UHFFFAOYSA-N 270.240 1.887 10 1 CDCF CCn1c2c([n+](C)c1C)C(=O)c1ccccc1C2=O 1857615324 RVHBOIWTPQAVBU-UHFFFAOYSA-N 255.297 1.416 10 1 CDCF CN(C)Cc1ccc(C(=O)NCc2ccco2)c(O)c1O 72112762 HGAHWFJLKVNZSB-UHFFFAOYSA-N 290.319 1.682 10 1 CDCF O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2O)o1 85637489 ZFKOBNOMDQCPBI-OWOJBTEDSA-N 262.217 1.633 10 1 CDCF Nc1[nH]c(=O)[nH]c(=O)c1/N=N/c1cccc(Cl)c1 13118363 BEUPISRTEAFFTF-FOCLMDBBSA-N 265.660 1.714 10 1 CDCF CC1(C)Oc2ccc3ccc(=O)oc3c2C(=O)C1=O 70455002 JQOWUTHTUAEEKG-UHFFFAOYSA-N 258.229 1.716 10 1 CDCF biogenic,in-vitro Nc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@H]2[C@H]6[C@@H]5[C@@H]32)cc1 1857555096 UUCJCPQSKNHJQB-YJCHWGAMSA-N 280.371 1.529 10 1 CDCF Cc1n(C2CC2)c2c([n+]1C)C(=O)c1ccccc1C2=O 1857612631 OLIPDOCDWBRTES-UHFFFAOYSA-N 267.308 1.731 10 1 CDCF CC(C)(COC(=O)/C=C/c1ccc(O)c(O)c1)[N+](=O)[O-] 40936104 QZXQSZGIPFIVEX-GQCTYLIASA-N 281.264 1.710 10 1 CDCF O=C1COc2cc3c(cc2N1)C(=O)c1ccccc1C3=O 299819018 AZHQDBWIEXHCAI-UHFFFAOYSA-N 279.251 1.793 10 1 CDCF O=C(O)[C@H]1Cc2c(O)c(O)cc(Br)c2C=N1 1857594801 KTTNUWQWCNPDNQ-SSDOTTSWSA-N 286.081 1.289 10 1 CDCF N[C@@H](Cc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)O 87612853 PPWSAYIXJJDZPS-AWEZNQCLSA-N 295.294 1.416 10 1 CDCF Cc1cc2c(cc1F)[n+]([O-])c1ccc(N)cc1[n+]2[O-] 102432468 HCAKMPCGAWHBLL-UHFFFAOYSA-N 259.240 1.290 10 1 CDCF NS(=O)(=O)c1ccc(N=Nc2cnc(O)c(O)c2)cc1 253993319 YAEIFDMGOZPQFZ-UHFFFAOYSA-N 294.292 1.556 10 1 CDCF Cc1[nH]c(=O)cc2c1C(=O)c1cccc(O)c1C2=O 27988663 ZNWYJUJDXASWNF-UHFFFAOYSA-N 255.229 1.164 10 1 CDCF O=C1NC(=O)[C@](c2ccccc2)(c2ccc(O)c(O)c2)N1 6116336 WWEKVOUOQUHVHS-HNNXBMFYSA-N 284.271 1.181 10 1 CDCF world Cc1nc2c(n1-c1ccccc1)C(=O)c1nccnc1C2=O 27525532 RNGSEGCQCZADHD-UHFFFAOYSA-N 290.282 1.746 10 1 CDCF O=C1C(=O)[C@@H](c2ccc(O)cc2O)Oc2ccc(O)cc21 957811115 VPVRALWNOCALQL-OAHLLOKOSA-N 286.239 1.689 10 1 CDCF O=C(NCCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1 34150371 XRVIWWMFPXBKLJ-UHFFFAOYSA-N 289.287 1.482 10 1 CDCF CCOC(=O)c1cnc2sc(C(=O)OC)c(N)c2c1 1857541864 DXVXAQOOMDMIPT-UHFFFAOYSA-N 280.305 1.842 10 1 CDCF Cc1cc(N/C=C2\C(=O)NN=C2c2ccccc2)n[nH]1 72179490 VNXVQWSQDNHRJC-FLIBITNWSA-N 267.292 1.548 10 1 CDCF O=C(O)[C@H]1Cc2cc(O)c(O)c(Br)c2C=N1 1857555520 MOYVEGYGRCCSHE-ZCFIWIBFSA-N 286.081 1.289 10 1 CDCF Cc1cc(NCCc2ccc(N)cc2)c2nncn2n1 169313240 OOHFVVAUFRUTEI-UHFFFAOYSA-N 268.324 1.670 10 1 CDCF CCOC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O 1857645088 LIJHQCSZRUQOGG-UHFFFAOYSA-N 285.255 1.935 10 1 CDCF C[C@@H](CCOC(=O)c1ccc(O)c(O)c1)[C@@H](O)CC(=O)O 2356486557 WYDDNPSKVRTVFU-KWQFWETISA-N 298.291 1.116 10 1 CDCF Cc1c2c(n3ccccc13)C(=O)c1cnncc1C2=O 64475325 GFHDXWLDRBJIJU-UHFFFAOYSA-N 263.256 1.813 10 1 CDCF OCc1ccc([C@H]2OCCc3cc(O)c(O)cc32)o1 238787216 XECOSGWOLIQEEO-AWEZNQCLSA-N 262.261 1.845 10 1 CDCF O=C(O)c1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1 14650576 HRPMTHJYSWKEDI-UHFFFAOYSA-N 290.183 1.009 10 1 CDCF Nc1ccc(CN2[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@H]([C@@H]3[C@@H]7[C@]52O)[C@H]64)cc1 1857555093 UUCJCPQSKNHJQB-FTBTZSRISA-N 280.371 1.529 10 1 CDCF O=c1cc(-c2cncnc2)oc2c(O)c(O)ccc12 72108858 PJPCMSUKANRNFQ-UHFFFAOYSA-N 256.217 1.661 10 1 CDCF O=C(NCc1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1 40564584 SFJBBAZPVWLXJL-UHFFFAOYSA-N 291.259 1.145 10 1 CDCF COC(=O)c1cc(OC)c2c(O)c(O)ccc2c1O 1772623277 GQTAQHNRHJUBAN-UHFFFAOYSA-N 264.233 1.752 10 1 CDCF C[C@@H]1CC(=O)Nc2ccc(/N=N/N(C)C)cc2N1C=O 1649528 VYDUJGMWUAWQOE-HOBGCTPMSA-N 275.312 1.940 10 1 CDCF C[C@@H](CCCC(=O)O)NC[C@@H](O)c1ccc(O)c(O)c1 27555125 ULTJZVUKHOHQFE-TVQRCGJNSA-N 283.324 1.364 10 1 CDCF CC(C)(C)NC[C@@H](O)COc1ccc(O)c(O)c1 11422409 GWXLUBAMOLHDHG-SECBINFHSA-N 255.314 1.226 10 1 CDCF CC(=O)[C@H]1C(C)=NC(=S)N[C@H]1c1ccccc1O 169724635 WFLPWRRNYMQUGS-NEPJUHHUSA-N 262.334 1.988 10 1 CDCF Nc1ccc(CN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)cc1 1857604736 FHDWQUBIYNEMID-WHWCGYEVSA-N 280.371 1.841 10 1 CDCF O=C(O)CC[C@H]1Cc2ccc(O)c(O)c2C(=O)O1 2356496291 SZFCHNVMXFEWGQ-ZETCQYMHSA-N 252.222 1.044 10 1 CDCF CC(C)N/[N+]([O-])=N/OCOC(=O)c1ccccc1O 96933113 IQFOPDCCFMAUKH-UHFFFAOYSA-N 269.257 1.314 10 1 CDCF CC1=CC(=O)O[C@H]1COC(=O)/C=C/c1ccc(O)c(O)c1 14490479 HBXZQGVBVFMZGQ-LQPUYASZSA-N 290.271 1.526 10 1 CDCF O=C(O)[C@@H]1Cc2cc(O)c(O)c(Br)c2C=N1 1857555519 MOYVEGYGRCCSHE-LURJTMIESA-N 286.081 1.289 10 1 CDCF CN=c1sc2c(n1C)C(=O)c1ccccc1C2=O 254005574 GWLABUXKVMQBNY-UHFFFAOYSA-N 258.302 1.393 10 3 CDCF O=S(=O)(/C=C/c1ccc(O)c(O)c1)C[C@H]1CCCN1 1857605957 BJMBAZDSGUHYFM-OKPNEXGHSA-N 283.349 1.235 10 1 CDCF Cc1cc(O)c(O)c2oc(C[C@@H](C)O)cc(=O)c12 2356326404 WTBXKSIEZUHVJB-SSDOTTSWSA-N 250.250 1.436 10 1 CDCF OC1=C[C@@H](O)[C@H](C[C@@H](O)Cc2ccc(O)c(O)c2)C(O)=C1 95099494 MXRRBIYEFLXYFU-XHVZSJERSA-N 294.303 1.266 10 1 CDCF biogenic,in-vitro Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O 31996803 UHGMCTPHQAJLQA-XLPZGREQSA-N 292.259 1.122 10 1 CDCF CC(C)(C)NC[C@H](O)c1ccc2c(c1)NS(=O)(=O)N2 28759281 VLVWHYWDJQNVBY-NSHDSACASA-N 285.369 1.190 10 1 CDCF C=Cc1ccc(N2CCN(S(=O)(=O)C=C)CC2)cc1 618020218 MGPNOTAMKGGHBG-UHFFFAOYSA-N 278.377 1.925 10 1 CDCF Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)C[C@@H]2O)cc1O 14643021 TXULLYMENMRLHL-JSGCOSHPSA-N 290.271 1.546 10 1 CDCF CCC(=O)NCCc1cc[n+](C)c2ccc(OC)cc12 26276834 XXQXXMCZUBQXRU-UHFFFAOYSA-O 273.356 1.742 10 1 CDCF COc1ccc(NCCN)c2c1C(=O)c1ccccc1C2=O 28771204 LMXFQXGJOXUSID-UHFFFAOYSA-N 296.326 1.841 10 1 CDCF Cc1c(O)c(O)c2c(c1O)C(=O)c1ccccc1C2=O 14814074 LLCRDJQKZPPODB-UHFFFAOYSA-N 270.240 1.887 10 1 CDCF C[C@H](CCO)COC(=O)C=Cc1ccc(O)c(O)c1 2356555083 ISCFZGDGRGXVNJ-SNVBAGLBSA-N 266.293 1.673 10 1 CDCF O=C1c2cc(O)cc(O)c2OC[C@@H]1c1ccc(O)c(O)c1 13827613 PTKYBKZGMPXIQK-SNVBAGLBSA-N 288.255 1.868 10 1 CDCF Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2O 14642498 OFZBQQUVMQGHDJ-RRFJBIMHSA-N 290.271 1.331 10 1 CDCF COc1c(C=O)c(O)cc2c1C(=O)c1cccc(O)c1C2=O 14775159 QHNQRUVIUVPRGL-UHFFFAOYSA-N 298.250 1.694 10 1 CDCF biogenic,in-vitro Oc1ccc(O)c(-c2cn(-c3ccc(O)c(O)c3)nn2)c1 1857602644 YOWPRNHALWFDLJ-UHFFFAOYSA-N 285.259 1.757 10 1 CDCF O=C1NC(=O)[C@@](c2ccccc2)(c2ccc(O)c(O)c2)N1 6116536 WWEKVOUOQUHVHS-OAHLLOKOSA-N 284.271 1.181 10 1 CDCF world COC(=O)C/C(=C\c1ccc(O)c(O)c1)C(=O)O 73197847 GRXZRSFMMJBTSZ-XBXARRHUSA-N 252.222 1.129 10 1 CDCF COc1c(O)cc2c(c1O)C(=O)c1ccc(O)cc1C2=O 14725216 XUHCTZUMZGBPRV-UHFFFAOYSA-N 286.239 1.587 10 1 CDCF CN(C)/N=N/c1nn([C@@H]2CCCCO2)cc1C(N)=O 18067287 DGLMNZZCNSXUIR-HRYUNSTCSA-N 266.305 1.241 10 1 CDCF CCOC(=O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1 1857539167 GDHIRLVANLHBTN-ONEGZZNKSA-N 253.210 1.582 10 1 CDCF COc1cc2c(=O)c3c(O)cc(O)cc3oc2c(O)c1O 14649012 LOJMAPGMVDHGEL-UHFFFAOYSA-N 290.227 1.777 10 1 CDCF biogenic,in-vitro CCO[P@](=O)(O)[C@@H](NCC(=O)O)c1ccccc1O 73277856 JSXOHXOIGVXKQW-LLVKDONJSA-N 289.224 1.287 10 1 CDCF Cc1ccnc2c1CCN[C@H]2c1cc(O)c(O)cc1O 963071374 RHNHEMHRDJXDCG-HNNXBMFYSA-N 272.304 1.742 10 1 CDCF CC(=O)c1ccc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O 238758072 IJTQTRKEXQNUBC-UHFFFAOYSA-N 298.250 1.781 10 1 CDCF CN(Cc1ccc(N2CCCC2)cc1)c1nnn(C)n1 95665683 RWGKUEVHTSGERY-UHFFFAOYSA-N 272.356 1.447 10 1 CDCF O=C(/C=C1\SC(=S)NC1=O)Nc1cccc(O)c1 1772577213 AIUQGFAQXAHHII-YVMONPNESA-N 280.330 1.363 10 1 CDCF O=C1c2ccccc2C(=O)c2c1cc(O)c(C(=O)O)c2O 6117131 PLDISGVCDWLKQC-UHFFFAOYSA-N 284.223 1.571 10 1 CDCF biogenic,in-vitro CC(C)(C)c1cc(Cl)c(O)c(CNS(N)(=O)=O)c1 27860060 IBQJYRPCYRRADH-UHFFFAOYSA-N 292.788 1.636 10 1 CDCF O=C(c1ccc(O)cc1O)[C@H](O)Cc1ccc(O)c(O)c1 13340306 CYRHKFJOQQQLAM-CQSZACIVSA-N 290.271 1.295 10 1 CDCF COc1cc(C/N=N/c2[nH]c(=O)nnc2C)ccc1O 169688907 GIUHHMHIUYVVIG-DTQAZKPQSA-N 275.268 1.471 10 1 CDCF O=c1nnc(/N=N\c2c(O)[nH]c3ccc(F)cc23)c(O)[nH]1 84521236 FYTWYVGUWNYSAM-NXVVXOECSA-N 290.214 1.612 10 1 CDCF O=C1c2ccc(CO)c(O)c2C(=O)c2cccc(O)c21 6093815 JFGAVUDZKYYKSF-UHFFFAOYSA-N 270.240 1.366 10 1 CDCF CCn1c2c([n+](CC)c1C)C(=O)c1ccccc1C2=O 1496994 YRKANPHWEQRZLA-UHFFFAOYSA-N 269.324 1.899 10 1 CDCF O=C1C(=O)[C@H](c2ccc(O)c(O)c2)Oc2ccccc21 957811110 VMWCEHUAGMXJJC-HNNXBMFYSA-N 270.240 1.983 10 1 CDCF COC(=O)[C@@H]1[C@H](c2ccc(O)c(O)c2)C[C@@H]2CC[C@H]1N2C 34801065 KFDFKTMFADMFFP-UUIJZJDISA-N 291.347 1.837 10 1 CDCF NCCc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1 29041850 NENMOTMXTXAQAJ-UHFFFAOYSA-N 289.287 1.524 10 1 CDCF O=Cc1cc2c(cc1O)C(=O)c1ccccc1C2=O 14442975 OIQHIFSGCMLQQJ-UHFFFAOYSA-N 252.225 1.980 10 1 CDCF O=C1c2ccncc2C(=O)c2c1ccn2CCC[C@H]1CO1 71340769 GDHSWNCTSLFNCA-JTQLQIEISA-N 282.299 1.838 10 1 CDCF COc1cc(O)c2c(c1)C(=O)c1cc(C)ncc1C2=O 13378784 RGUUYFLCINGWMZ-UHFFFAOYSA-N 269.256 1.880 10 1 CDCF COC(=O)[C@H]1[C@H](c2ccc(O)c(O)c2)C[C@H]2CC[C@H]1N2C 253644993 KFDFKTMFADMFFP-ZAZJYDDPSA-N 291.347 1.837 10 1 CDCF COc1cc2c(c(O)c1OC)C(=O)c1c(C)ccnc1C2=O 14590510 RQSMBJYONAIACA-UHFFFAOYSA-N 299.282 1.888 10 1 CDCF CCOC(=O)c1c2c(n(C)c1C)C(=O)c1ncccc1C2=O 1857759852 QVIWRGYUPRHNTA-UHFFFAOYSA-N 298.298 1.681 10 1 CDCF Oc1ccc(C2=C[C@H](O)c3ccc(O)c(O)c3O2)cc1O 2356558615 GMEQGBZGUVVVRH-NSHDSACASA-N 288.255 1.976 10 1 CDCF O=C1NC(=O)c2ccccc2/C1=C/Nc1ccc(O)c(O)c1 40423149 ZHOZSQNYXFHRNY-WQLSENKSSA-N 296.282 1.821 10 1 CDCF NCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 29346631 PFPHLURXQBOTKG-UHFFFAOYSA-N 269.256 1.332 10 1 CDCF Cc1cc(C)c([C@H]2C(=O)N3CCCOCN3C2=O)c(C)c1 103276930 PJZWUSROKREKKF-AWEZNQCLSA-N 288.347 1.659 10 1 CDCF C=c1cc(O)c(CN(C)C)c2o/c(=C\c3ccco3)c(O)c12 169688969 SETGXSFSGNEYSN-ZSOIEALJSA-N 299.326 1.738 10 1 CDCF COc1ccc2c(c1)c(CCNC(C)=O)cc[n+]2C 26273183 JKSCFHVKEPTOEN-UHFFFAOYSA-O 259.329 1.352 10 1 CDCF COc1c(C)c2c(n(C)c1=O)C(=O)c1ccccc1C2=O 14586982 HAOZFNOODAJKHH-UHFFFAOYSA-N 283.283 1.478 10 1 CDCF biogenic,in-vitro Cc1ccc2c(n1)C(=O)c1c(O)ccc(O)c1C2=O 40943033 ZMEDQXPWMLSVOB-UHFFFAOYSA-N 255.229 1.577 10 1 CDCF COCCOc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1 45286791 FHBLGSDSYQCHSQ-UHFFFAOYSA-N 290.275 1.302 10 1 CDCF COc1cc(O)c2c(c1)C(=O)c1cc(O)ccc1C2=O 238756252 OISYIJRGMYJBRH-UHFFFAOYSA-N 270.240 1.882 10 1 CDCF CCNC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O 1857629057 AMHLHAHLKKTPRO-UHFFFAOYSA-N 284.271 1.508 10 1 CDCF COC(=O)c1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O 5997451 ZNLXJSQBKSHMCK-UHFFFAOYSA-N 298.250 1.660 10 1 CDCF C/C(O)=C1\C(=O)N2[C@H]3CCCC[C@H]3C(C)(C)N2C1=O 101906101 VPYMSVROSOBFBT-ITYVAHBBSA-N 264.325 1.755 10 1 CDCF O=C1c2ccc(O)c(O)c2O[C@@H](c2ccc(O)cc2)[C@@H]1O 14728374 WVRVTLSVEGPDPC-KGLIPLIRSA-N 288.255 1.481 10 1 CDCF O=C1c2cc(O)cc(O)c2C(=O)[C@H]1c1ccc(O)cc1 36248073 GXKXWCKNQMYETG-LBPRGKRZSA-N 270.240 1.966 10 1 CDCF C=c1[nH]oc(=O)/c1=C\c1ccc(N(CC)CC)cc1 33350397 JMJKQGDGYRPTPU-UVTDQMKNSA-N 258.321 1.053 10 1 CDCF CC(C)(C)NC[C@@H]1NCCc2cc(O)c(O)cc21 27561577 GFHUGJLWHJTRNH-NSHDSACASA-N 250.342 1.673 10 1 CDCF CCN1C(=O)[C@H](CC(C)C)C(=O)[n+]2ncsc21 100951519 KBSGQWASNUYAEX-QMMMGPOBSA-N 254.335 1.100 10 1 CDCF O=C1c2ccc(O)cc2O[C@@H](c2cccc(O)c2O)[C@@H]1O 1772570489 KKWWOKVHEGWYLM-CABCVRRESA-N 288.255 1.481 10 1 CDCF Oc1cc2c(cc1O)[C@H]1CN[C@H](C2)c2cc(O)c(O)cc21 100951959 YJGZFIYAGPIAJX-VXGBXAGGSA-N 285.299 1.841 10 1 CDCF C[n+]1cc2c(O)c(O)ccc2c2cc(CO)ccc21 100411043 HCCAEKKZJRLJJL-UHFFFAOYSA-O 256.281 1.721 10 1 CDCF O=C(O)CCc1cc2c(nn1)-c1ccccc1C2=O 27308911 ZQIMENBTGRRMJD-UHFFFAOYSA-N 254.245 1.705 10 1 CDCF O=C1C(c2ccccc2[N+](=O)[O-])=S=C2C=CC=CN12 377806000 HATMPXBHQYVTQD-UHFFFAOYSA-N 272.285 1.904 10 1 CDCF O=c1c2cccc(O)c2oc2cc(O)c(O)c(O)c12 14764098 PGCJOTJPPYIRHQ-UHFFFAOYSA-N 260.201 1.769 10 1 CDCF C[C@@H](CCCCO)NC[C@H](O)c1ccc(O)c(O)c1 27717399 XPUGDWFTHMCAPD-HZMBPMFUSA-N 269.341 1.272 10 1 CDCF ONC1c2cc(O)c(O)cc2-c2cc(O)c(O)cc21 25964011 NLJAPGHINDHDIF-UHFFFAOYSA-N 261.233 1.558 10 1 CDCF Oc1cc2c(cc1O)[C@@H]1CN[C@@H](C2)c2cc(O)c(O)cc21 100951954 YJGZFIYAGPIAJX-RYUDHWBXSA-N 285.299 1.841 10 1 CDCF NC(=S)N1C=C(N)/C(=C/c2ccc(F)cc2)C1=O 169699067 MPZJVCKOQKUVDD-UITAMQMPSA-N 263.297 1.095 10 1 CDCF