smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C[C@](C)(O)C(=O)NC1CC(N(CC)CC(=O)O)C1 888099048 UFFJEIIEXUFFON-ZPPKWKGLSA-N 270.329 -0.023 30 50 CBEA C[C@H](C(=O)NCc1cc(=O)c(O)co1)n1cnc(C#N)n1 1456747288 JBELOMAECNDNRN-SSDOTTSWSA-N 289.251 -0.314 30 50 CBEA COCCS(=O)(=O)N1CCN(C2CC2)[C@@H](C#N)C1 377674403 QPURMWUKXBMXGL-NSHDSACASA-N 273.358 -0.365 30 50 CBEA C=C[C@H](C)[C@H](NCc1nc(N)nc(N(C)C)n1)C(=O)OC 583650793 BGLYLTDGZVTAGG-WPRPVWTQSA-N 294.359 -0.027 30 50 CBEA CN1CC(=O)N2C[C@H](Nc3ccc(C#N)cn3)C[C@H]2C1=O 826785180 INHWUBJQZRIRHP-MNOVXSKESA-N 285.307 -0.193 30 50 CBEA CCOC(=O)[C@H]1CN(S(C)(=O)=O)C/C1=N\O 95705124 YRULTLQHYWPHJQ-OQHQPDIQSA-N 250.276 -0.729 30 50 CBEA in-vitro C[C@@]1(NC(=S)NCCO)CC[S@@+](=O)(O)C1 334159558 YTFCYXDTCRHKPX-MRVPVSSYSA-P 253.369 -0.422 30 50 CBEA C=CCNC(=O)[C@@H](C)N1C[C@H]2[C@@H](C1)C2(CO)CO 1772706002 XFBRJOVQUGUHLB-MXWKQRLJSA-N 254.330 -0.790 30 50 CBEA N=c1nc(N2CCCCC2)cc(N)n1OS(=O)(=O)O 137825159 DHVJQUFZGZOFFY-UHFFFAOYSA-N 289.317 -0.834 30 50 CBEA C=C(C)CS(=O)(=O)N1CCN(c2cnn(C)c2)C(=O)C1 189700371 KCJHUOHVTOHKRI-UHFFFAOYSA-N 298.368 -0.025 30 50 CBEA Cn1c(=O)c2c(nc(SCC#N)n2C)n(C)c1=O 12342225 FWKQHEBVLDVHAO-UHFFFAOYSA-N 265.298 -0.414 30 50 CBEA C#CCN(C)C/C=C/C(=O)N[C@H]1CCCCNC1=O 1875387688 SXXFRJCXHAGZRS-WMADIVHISA-N 263.341 -0.108 30 50 CBEA C#CC(C)(C)OC[C@H](O)CN1CCN(CCO)CC1 22916837 XEKQXDDELLPHAQ-CYBMUJFWSA-N 270.373 -0.614 30 50 CBEA C=CCOC(=O)N1CCO[C@]2(CNCCOC2)C1 72173655 OFWAGLJPIYJYMD-GFCCVEGCSA-N 256.302 0.000 30 50 CBEA CC1(C)OB(c2cnn(CC(N)=O)c2)OC1(C)C 169745624 XFYVLZVRMQJRCB-UHFFFAOYSA-N 251.095 -0.332 30 50 CBEA C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1ccccc1[N+](=O)[O-] 257346245 WBEGFALJHNFNFY-UJCOWYQLSA-N 299.283 -0.544 30 50 CBEA CCOC(=O)c1cn[nH]c1N/N=C(\C(=O)OC)[N+](=O)[O-] 22017734 HVXINOQTVXBJGN-NTUHNPAUSA-N 285.216 -0.239 30 50 CBEA CN1CC(=O)OB(c2ccncc2Cl)OC(=O)C1 170174927 KBLKPNDIHLIQEA-UHFFFAOYSA-N 268.465 -0.538 30 50 CBEA N/C(=N\O)P(=O)(N1CCOCC1)N1CCOCC1 5290290 JRMFPCFOUXCCOS-UHFFFAOYSA-N 278.249 -0.452 30 50 CBEA Cn1cc(C#N)cc1C(=O)NCC(=O)N1CCNCC1 97711628 VKOSYDSJDIYAOD-UHFFFAOYSA-N 275.312 -0.942 30 50 CBEA COCCOCCOCCOCCOCC=O 141045875 PERZZOPFAPJECS-UHFFFAOYSA-N 250.291 -0.102 30 50 CBEA N#CCC(=O)NCc1ccc(S(N)(=O)=O)cc1 2751720 HJAVMDRFYNCFKJ-UHFFFAOYSA-N 253.283 -0.136 30 50 CBEA N#C[C@H]1CNC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-] 725376523 XNKPCYHHSXKCKG-IUCAKERBSA-N 296.308 -0.015 30 50 CBEA N#Cc1nccnc1N1CCN(Cc2cnc[nH]2)C[C@H](O)C1 219619094 GNDFOOFTLFWSTB-LBPRGKRZSA-N 299.338 -0.246 30 50 CBEA C=CCN1CC[C@H](n2cc(C(C)=O)c(=O)n(C)c2=O)C1=O 280974382 LFUVIWWRYKYLDC-NSHDSACASA-N 291.307 -0.291 30 50 CBEA COCC#CCN1C[C@H](n2ccnn2)[C@H](N(C)C)C1 888094238 GKABZFBKMKHWRN-OLZOCXBDSA-N 263.345 -0.285 30 50 CBEA COc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1 3897819 ZRTSXTLHSVJXAZ-UHFFFAOYSA-N 262.225 -0.171 30 50 CBEA CC(=O)O[C@]1(C)OC[C@]2(C#N)C(N)=NC(=O)[C@]2(C#N)[C@@H]1C 257540509 RHSYUNRTPUYNLR-KQXJFYCDSA-N 290.279 -0.151 30 50 CBEA N=C(N)N/N=C/c1cnc(N2CCOCC2)s1 1875253272 DUBZEYPXXDEJJP-AWNIVKPZSA-N 254.319 -0.203 30 50 CBEA N#C[C@@H]1CC[C@@H](S(=O)(=O)NC2[C@H]3CNC[C@H]2COC3)C1 1875356252 MEWXCBOTZMEXNU-NOOOWODRSA-N 299.396 -0.168 30 50 CBEA COc1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1 5687021 GMLIUVPWAYTZNW-UHFFFAOYSA-N 278.293 -0.006 30 50 CBEA COc1nc2ccn(C[C@@H](O)CO)c(=O)c2cc1C#N 67772981 JCQDHXUEFRHWAE-SECBINFHSA-N 275.264 -0.370 30 50 CBEA CN(CCC#N)S(=O)(=O)N1CC[C@@H]2CCOC(=O)[C@@H]21 221996833 BYTIDYOJAMGJJR-NXEZZACHSA-N 287.341 -0.286 30 50 CBEA COC(=O)CSc1nc(=O)n2ncc(C#N)c2[nH]1 2325863616 PZIIIHGNJANNDR-UHFFFAOYSA-N 265.254 -0.446 30 50 CBEA N#Cc1cccnc1N1CCN2CCOC[C@]2(CO)C1 952995667 UMCWXHJAKDTZBR-CQSZACIVSA-N 274.324 -0.163 30 50 CBEA Cc1ccc2c(c1)nnn2OS(=O)(=O)N(C)C 71778025 LHXVWSKUCSHEBR-UHFFFAOYSA-N 256.287 -0.025 30 50 CBEA Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@]13C[C@H]1O[C@H]1C[C@]53[C@H]42 254761168 RKBOUMTZDCRIEY-VSZNWWIRSA-N 285.303 -0.503 30 50 CBEA CN(C[C@@H]1CCCN(CCO)C1)c1nc(=N)c(C#N)c[nH]1 670447256 VNIGRSOFMRVQCO-NSHDSACASA-N 290.371 -0.099 30 50 CBEA C#C[C@@H](NC(=O)NCCS(=O)(=O)NC)C(C)C 225594301 KXFIQTIYUJALTB-SECBINFHSA-N 261.347 -0.507 30 50 CBEA N#CC1(NC(=O)c2ccc(-n3cnnn3)cn2)CC1 594292797 NQNKYGVNHAXSHA-UHFFFAOYSA-N 255.241 -0.157 30 50 CBEA O=C(O[C@@H]1[C@@H]2CCO[C@@H]2O[C@H]1O)ON1C(=O)CCC1=O 613819963 XRYPOMXDRDAANI-CTIUBKRGSA-N 287.224 -0.717 30 50 CBEA N#C[C@H]1CNC[C@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-] 725376522 XNKPCYHHSXKCKG-DTWKUNHWSA-N 296.308 -0.015 30 50 CBEA CN(C)/C=C1/Oc2c(c(=O)n(C)c(=O)n2C)C1=O 169819 HSCPDLJCMIRSHH-AATRIKPKSA-N 251.242 -0.938 30 50 CBEA CC[C@H](CN=c1nc(N)c(C#N)c[nH]1)N1CCOCC1 534638606 MGAQYNUTYMVQOQ-LLVKDONJSA-N 276.344 -0.125 30 50 CBEA COc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1 170161829 UMYGAOMZGXRKKP-UHFFFAOYSA-N 263.058 -0.578 30 50 CBEA in-vitro CN1C[C@H]2COC[C@@H]1CN(c1nc(=N)c(C#N)c[nH]1)C2 1704337087 ULWZBPCJKVYSRK-KOLCDFICSA-N 274.328 -0.472 30 50 CBEA C=CCN(CC(=O)O)S(=O)(=O)c1c(N)noc1C 566184350 OBWMDGBLGQKELX-UHFFFAOYSA-N 275.286 -0.173 30 50 CBEA O=C(NC[C@H]1CS(=O)(=O)c2ccccc2O1)[C@H]1CO1 1875372354 DLPOLGGLFTUWEW-WCBMZHEXSA-N 283.305 -0.264 30 50 CBEA CNC(=O)[C@H]1CC(=O)N(C2CN(c3cccc(C#N)n3)C2)C1 888098307 FPJKTFQBKCQRTL-JTQLQIEISA-N 299.334 -0.264 30 50 CBEA C=CCn1c(SCCO)nc2c1c(=O)n(C)c(=O)n2C 1818396 GVJHLBRGNRTUOE-UHFFFAOYSA-N 296.352 -0.296 30 50 CBEA CCOC(=O)/C(=N\OC)C(=O)Cn1ncsc1=N 23634141 RCPGABNICSVJHE-KQNYGKNYSA-N 272.286 -0.441 30 50 CBEA N#Cc1ncccc1S(=O)(=O)N1CCCC[C@H]1C(N)=O 236211779 BRTSNPWXRCJNAF-JTQLQIEISA-N 294.336 -0.018 30 50 CBEA C=CCn1c(NCCOC)nc2c1c(=O)n(C)c(=O)n2C 12647612 HWTUDZQYNPZAHJ-UHFFFAOYSA-N 293.327 -0.322 30 50 CBEA CN/C(=N/C#N)NCC[S@@](=O)Cc1nc[nH]c1C 31290873 HOJLJLYVNQFCRE-SFHVURJKSA-N 268.346 -0.387 30 50 CBEA in-vitro O=C(O)[C@H]1OB(c2cccc([N+](=O)[O-])c2)O[C@@H]1C(=O)O 169904232 DKYPDMHYDHHGRL-YUMQZZPRSA-N 280.985 -0.757 30 50 CBEA C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/Nc1ccccc1[N+](=O)[O-] 257346246 WBEGFALJHNFNFY-VPORVXDRSA-N 299.283 -0.544 30 50 CBEA CC(C)OC(=O)N1CCN(/C(N)=N/[N+](=O)[O-])CC1 8565061 LPBYNXLPYFGMPH-UHFFFAOYSA-N 259.266 -0.345 30 50 CBEA COC(=O)[C@H]1C(=O)/C(=C/NCCO)C(=O)CC1(C)C 100281850 XAQTWBBODTXFQF-QROSGCPLSA-N 269.297 -0.191 30 50 CBEA CC#CCNC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 120884981 DVOTZQNUVNBMNP-CYBMUJFWSA-N 263.297 -0.154 30 50 CBEA CO[C@]1(C)O[C@](N)(OC)[C@]2(C#N)C(C#N)(C#N)[C@@]12C(C)=O 245237305 YUMLMQIZNPGHNN-OJAKKHQRSA-N 290.279 -0.229 30 50 CBEA COCCOCCC/N=C1\NCCN1C1=NCCN1 96027920 HRNVAVQJCKZXLF-UHFFFAOYSA-N 269.349 -0.740 30 50 CBEA CN1CC(=O)OB(c2ccc(C(=O)O)cc2)OC(=O)C1 169810182 MIFASCZMOXRZAJ-UHFFFAOYSA-N 277.041 -0.888 30 50 CBEA in-vitro Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@H]4[C@H]2[C@@]25C=CC(=O)C[C@]12[C@@H]5[C@@H]43 254823600 UTGLHPRRFPDHHW-KGAKROGHSA-N 283.287 -0.535 30 50 CBEA N#CCCN1CCN(S(=O)(=O)c2ncc[nH]2)CC1 601536707 VLRXAXGWUUEDTN-UHFFFAOYSA-N 269.330 -0.370 30 50 CBEA C=CCN1CCC[C@H]1C(=O)NCCS(C)(=O)=O 820478086 SSDNNJKMSNCGLG-JTQLQIEISA-N 260.359 -0.202 30 50 CBEA CN(CC(N)=O)C[C@H]1CN(c2ccc(C#N)cn2)CCO1 275647652 KKVIIRIIKWQFPN-LBPRGKRZSA-N 289.339 -0.424 30 50 CBEA COC1(C(F)(F)F)CN(CC(=O)NCC#N)C1 952992380 LNXWDGKUOVTTEK-UHFFFAOYSA-N 251.208 -0.111 30 50 CBEA COC(=O)c1c[n+](NC(=O)CC#N)cc2c(O)n[nH]c12 604418278 AVPVMIHCGMXMBN-UHFFFAOYSA-O 276.232 -0.674 30 50 CBEA O=C(CCCn1cncn1)N[C@H]1CCCN(O)C1=O 816759192 HJUNKNJFHDBQNI-VIFPVBQESA-N 267.289 -0.445 30 50 CBEA N#Cc1ccccc1N1CCN(CC(N)=O)CC1=O 91713926 WDDUFEAIFNNTKG-UHFFFAOYSA-N 258.281 -0.308 30 50 CBEA CCOC(=O)O/N=C(N)\C(N)=N/OC(=O)OCC 6491981 XZGGALRCOHREAC-UHFFFAOYSA-N 262.222 -0.123 30 50 CBEA C#CCNC(=O)[C@@H](NC(=O)NCc1ncc(C)[nH]1)[C@@H](C)O 426517681 WEZHJTAKADQUSC-KOLCDFICSA-N 293.327 -0.984 30 50 CBEA CN1CC(=O)OB(c2cccc(F)c2F)OC(=O)C1 257373291 UPYJOVJUDRUPPY-UHFFFAOYSA-N 269.012 -0.308 30 50 CBEA Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@@]13C[C@H]1O[C@H]1C[C@]53[C@H]42 254761169 RKBOUMTZDCRIEY-VZEUIYSPSA-N 285.303 -0.503 30 50 CBEA C[C@@H]1COC[C@@](CO)(CNc2cnc(C#N)cn2)N1C 1875398309 LCXVVMSMPHZZKT-MFKMUULPSA-N 277.328 -0.158 30 50 CBEA Cc1ccsc1B1OC(=O)CN(C)CC(=O)O1 169794879 NWLPUHBYHRIQPS-UHFFFAOYSA-N 253.088 -0.216 30 50 CBEA C=CCN1CC[C@@H](N(C)S(=O)(=O)c2cnn(C)c2)C1=O 281653495 WJILWEJLMYTUNW-LLVKDONJSA-N 298.368 -0.173 30 50 CBEA C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@@H]2O[C@@H]2[C@H](O)[C@H]1C 2332924348 VMVZSSPAEPTVQK-CSFGZQOKSA-N 278.304 -0.034 30 50 CBEA Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@@H]4[C@@H]3[C@@H]3[C@]5(CC=CC(=O)[C@@]135)[C@H]42 254754593 NMIHJTHHKYVKCA-QPXMRMGASA-N 283.287 -0.535 30 50 CBEA C#C[C@@H]1COCCN1C(=O)c1ccnc2[nH]nnc12 585117882 UHUSYSZBZRASAH-MRVPVSSYSA-N 257.253 -0.173 30 50 CBEA C=CCC(O)(CC=C)[C@H](C)NC(=O)Cn1[nH]nnc1=N 820449227 UQNROEBGBIWZEJ-VIFPVBQESA-N 280.332 -0.526 30 50 CBEA O=C(NCCS(=O)(=O)N1CCc2ccccc21)[C@H]1CO1 1875382520 FCUAPHLATBGIKJ-GFCCVEGCSA-N 296.348 -0.106 30 50 CBEA Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@]13C[C@@H]1O[C@H]1C[C@]53[C@H]42 254761167 RKBOUMTZDCRIEY-SRYFMGSJSA-N 285.303 -0.503 30 50 CBEA CN1CC(=O)OB(c2cccc(C=O)c2)OC(=O)C1 169810265 XEUKQFIKPZSUTP-UHFFFAOYSA-N 261.042 -0.774 30 50 CBEA in-vitro COCCS(=O)(=O)N1CCN(C2CC2)[C@H](C#N)C1 377674402 QPURMWUKXBMXGL-LLVKDONJSA-N 273.358 -0.365 30 50 CBEA C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=NNc1ccccc1[N+](=O)[O-] 1501058313 WBEGFALJHNFNFY-BVALORAHSA-N 299.283 -0.544 30 50 CBEA CC(=O)N1CC[C@H](NC(=O)c2ccc(C#N)nc2)[C@@H](O)C1 1565506709 FQQJREUJRAKVCO-STQMWFEESA-N 288.307 -0.335 30 50 CBEA C#CCN(C)C/C=C/C(=O)N[C@@H]1CCCCNC1=O 1875387687 SXXFRJCXHAGZRS-WAFBPQNNSA-N 263.341 -0.108 30 50 CBEA C=CCN1C[C@@H](C)N(C(=O)Cn2[nH]nnc2=N)C[C@H]1C 1506412751 NYJUHAPWTLIKBU-NXEZZACHSA-N 279.348 -0.807 30 50 CBEA CC1(C)OB(c2cnn(S(C)(=O)=O)c2)OC1(C)C 169811063 ZQRLNZRJGJLYPX-UHFFFAOYSA-N 272.135 -0.010 30 50 CBEA N#Cc1cccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2O)c1 223791074 GHCZYPLIQZGGIS-VXGBXAGGSA-N 282.321 -0.014 30 50 CBEA Cn1c(NCC(F)(F)F)c(C#N)c(=O)n(C)c1=O 599027132 JGDWZVYWGRJXSD-UHFFFAOYSA-N 262.191 -0.070 30 50 CBEA NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1CCO 8586282 MFZQBGUPZKMBLR-UHFFFAOYSA-N 286.291 -0.573 30 50 CBEA CN(C)c1ccc(/C=N/Nc2n[nH]c(=O)[nH]c2=O)cc1 4421524 SJDUNTSWDWNWAT-NTUHNPAUSA-N 274.284 -0.030 30 50 CBEA C=CCN1C[C@H](C(=O)NCCn2cncn2)CCC1=O 244811762 SKQXRWOELJMHQV-LLVKDONJSA-N 277.328 -0.181 30 50 CBEA O=[S@@+]1(O)CC[C@H](NC(=S)N2CCOCC2)C1 334159501 KEJNSCBKTCVZLA-QMMMGPOBSA-P 265.380 -0.062 30 50 CBEA N#C[C@H]1CC[C@H](S(=O)(=O)NC2[C@H]3CNC[C@H]2COC3)C1 1875356250 MEWXCBOTZMEXNU-BJDJZHNGSA-N 299.396 -0.168 30 50 CBEA CN1CC(=O)OB(c2ccc(C=O)s2)OC(=O)C1 169810750 MXOPPZMPYPCZND-UHFFFAOYSA-N 267.071 -0.712 30 50 CBEA CCCCCCCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO 232311693 ZRRNJJURLBXWLL-CRWXNKLISA-N 293.404 -0.628 30 50 CBEA O=C(C#CC1CCNCC1)N1C[C@@H]2CCCN2C[C@@H]1CO 2325770684 ZERSTBRRNBWMPJ-LSDHHAIUSA-N 291.395 -0.343 30 50 CBEA C=CC(=O)C[C@]1(C(=O)OC)NC(=S)NC(=O)[C@@H]1C#N 6384924 QQXFBSRDTWNVAA-CPCISQLKSA-N 281.293 -0.813 30 50 CBEA N/C(=N\C[C@@H]1CN(C2CC2)CCO1)N1CCOCC1 262721844 WAJWZDIFKSZLIP-GFCCVEGCSA-N 268.361 -0.504 30 50 CBEA C=CCn1c(=O)n(CC=C)c(=O)n(CCC)c1=O 2516905 ZIJDEADTCQKATN-UHFFFAOYSA-N 251.286 -0.046 30 50 CBEA in-vitro Cn1cc(C#N)cc1C(=O)N1CC[C@H](CO)[C@@H](O)C1 1857715493 UUJFMEZWVWCGKR-PWSUYJOCSA-N 263.297 -0.288 30 50 CBEA CS(=O)(=O)c1nsc(S(C)(=O)=O)c1C#N 1034944 RIGYMANZYXBOTR-UHFFFAOYSA-N 266.325 -0.178 30 50 CBEA N/C(=N/OCC(=O)Nc1ccccc1)c1nonc1N 13155059 JPBODBVQDQEFTC-UHFFFAOYSA-N 276.256 -0.073 30 50 CBEA C=CCn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O 170624181 NOVWDEWPOYUKQY-UHFFFAOYSA-N 279.300 -0.976 30 50 CBEA OC(O)(C(F)C(O)(O)C(F)(F)F)C(F)(F)F 4348156 NZCXKNVJJQJKKN-UHFFFAOYSA-N 262.077 -0.189 30 50 CBEA in-vitro C=CCNC(=O)N1CCNC(=O)[C@H]1CC(=O)OCC 71783014 TYWNTFWUIUOPIB-SECBINFHSA-N 269.301 -0.364 30 50 CBEA N#Cc1cc2n(n1)CCN(CC(=O)NC[C@H]1CCCO1)C2 670445445 AGVGOLOZFPWSFW-CYBMUJFWSA-N 289.339 -0.134 30 50 CBEA COCCn1cc(C/N=C(/O)N2CCNC(=O)C2)cn1 330428397 UKYHSXYTROJMCM-UHFFFAOYSA-N 281.316 -0.625 30 50 CBEA C[C@@H]1C(=O)NCCN1CC(=O)NCc1cccc(C#N)c1 330620904 LFMXAEZOCWITJM-LLVKDONJSA-N 286.335 -0.005 30 50 CBEA N#Cc1cc(N2CC[C@@H](S(N)(=O)=O)C2)ccn1 408106216 RZESDEIIIXAPFP-SNVBAGLBSA-N 252.299 -0.180 30 50 CBEA N#Cc1c[nH]c(C(=O)N[C@H]2COC[C@@H]2N2CCOCC2)c1 426689374 ZLRPSANPZPZIDM-STQMWFEESA-N 290.323 -0.284 30 50 CBEA N#Cc1cn(CCO)c(=O)n(Cc2ccsc2)c1=O 882244928 GDXLDUPGFAEOQS-UHFFFAOYSA-N 277.305 -0.016 30 50 CBEA CNC(=O)[C@@H]1CC(=O)N(C2CN(c3cccc(C#N)n3)C2)C1 888098308 FPJKTFQBKCQRTL-SNVBAGLBSA-N 299.334 -0.264 30 50 CBEA CN(C)C[C@@]1(CO)CCCN(c2nc(=N)c(C#N)c[nH]2)C1 670455646 OWVFTXCGRADPIZ-AWEZNQCLSA-N 290.371 -0.099 30 50 CBEA CN1CC(=O)N2C[C@H](Nc3ncccc3C#N)C[C@H]2C1=O 826796126 WAEQWFJXJYBWBO-MNOVXSKESA-N 285.307 -0.193 30 50 CBEA N#C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 902008 ZKSZEJFBGODIJW-XNJGVTPASA-N 295.291 -0.932 30 50 CBEA endogenous,in-man CN1CC(=O)OB(c2cccc([N+](=O)[O-])c2)OC(=O)C1 169810178 COEHPTUYNRXODY-UHFFFAOYSA-N 278.029 -0.678 30 50 CBEA in-vitro C[C@@H](O)C(=O)N1CCN(c2cccc(C#N)n2)CC1 195547636 OIUBYRQQGSTUTR-SNVBAGLBSA-N 260.297 -0.017 30 50 CBEA N#Cc1c[nH]c(=NCC2(CO)CCOCC2)nc1N 534581033 FRQRIOPDNAUBDD-UHFFFAOYSA-N 263.301 -0.447 30 50 CBEA COCCN(C)CCN1C[C@@H](NC(=O)CC#N)CC1=O 591589387 FJBCZZLNKMQIPE-NSHDSACASA-N 282.344 -0.805 30 50 CBEA CO[C@H]1CCCCN(CC(=O)NCC#CCO)C1=O 886078235 QCVXHYXDTBQMDP-NSHDSACASA-N 268.313 -0.874 30 50 CBEA C=C[C@H](O)C(=O)N1CCc2nnc(N(C)C)cc2C1 952894464 RAOGQRQULPOXFC-NSHDSACASA-N 262.313 -0.026 30 50 CBEA C=CCNC(=O)[C@@H](C)N1CCN(c2nc[nH]n2)CC1 244748483 OIKIPZRXZIWHPR-SNVBAGLBSA-N 264.333 -0.383 30 50 CBEA CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2 1875240705 XSBLEOKTHYSHAD-MNOVXSKESA-N 288.307 -0.184 30 50 CBEA O=C[C@H](O)[C@@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O 6116305 XTVRQMKOKFFGDZ-ZOLYEBIHSA-N 268.265 -0.618 30 50 CBEA in-vitro N#CN/C(N)=N/CCCCCC/N=C(\N)NC#N 22052236 YXZZOMVBHPCKMM-UHFFFAOYSA-N 250.310 -0.682 30 50 CBEA in-vitro C=CCC(O)(CC=C)[C@@H](C)NC(=O)Cn1[nH]nnc1=N 820449226 UQNROEBGBIWZEJ-SECBINFHSA-N 280.332 -0.526 30 50 CBEA CC(=O)N1CCO[C@@H](CNC(=O)c2ccc(C#N)nc2)C1 299755617 BXWXTVZZOTXNIE-ZDUSSCGKSA-N 288.307 -0.070 30 50 CBEA CN1CC(=O)OB(c2ccccc2C#N)OC(=O)C1 169810137 RBAKTQMELMUSRQ-UHFFFAOYSA-N 258.042 -0.715 30 50 CBEA in-vitro C=CCNC(=O)CN1CCN(C[C@H](C)O)[C@@H](C)C1 247075456 GRLQATNACOUSSY-RYUDHWBXSA-N 255.362 -0.325 30 50 CBEA C#C[C@@H](CO)NS(=O)(=O)c1c(C)nn(C)c1C 585114783 ZDINZQBJYYXWBQ-VIFPVBQESA-N 257.315 -0.691 30 50 CBEA COc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1C=O 169810176 LCASPDNBROCNET-UHFFFAOYSA-N 291.068 -0.765 30 50 CBEA O=C1C[C@@H](/N=C(/O)Cn2cccnc2=O)CN1C1CC1 330173652 YQHRIAUAEWLLCR-SECBINFHSA-N 276.296 -0.037 30 50 CBEA COc1cc2nc(N=C(N)N)[nH]c(=O)c2cc1OC 6136419 YWLNDYANIWBMAJ-UHFFFAOYSA-N 263.257 -0.155 30 50 CBEA biogenic C=CCN1C[C@H](C(=O)NCC(=O)N2CCCC2)CC1=O 952961065 FXMAXFKAGBCEMS-LLVKDONJSA-N 279.340 -0.241 30 50 CBEA C=CCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 377113 RLYUIMUWPBOXBA-UHFFFAOYSA-N 291.311 -0.554 30 50 CBEA N#Cc1cccn([C@H]2CCN(CC(=O)O)C2=O)c1=O 596015259 ZQRJBJUMCGNPMB-VIFPVBQESA-N 261.237 -0.422 30 50 CBEA CCn1cc(C#N)c(=O)n(CCCC(=O)N(C)C)c1=O 187834248 YVRVAXPEMSVKCI-UHFFFAOYSA-N 278.312 -0.230 30 50 CBEA C/N=C(/O)NCC(=O)N1CCN[C@H](c2ccncc2)C1 330389091 DLCGSOMHCYHBOJ-NSHDSACASA-N 277.328 -0.312 30 50 CBEA O=C(C[C@H]1CCS(=O)(=O)C1)ON1C(=O)CCC1=O 334160498 FYWILQMMAPXJSC-SSDOTTSWSA-N 275.282 -0.582 30 50 CBEA C=CCNC(=O)[C@H](C)N1CCO[C@@H](CN(C)C)C1 229536728 KGFNWSPJZDMYSH-RYUDHWBXSA-N 255.362 -0.061 30 50 CBEA N#Cc1nc(=NCCCN2CCNC(=O)C2)cc[nH]1 566483511 DAESBBRDKWVYJR-UHFFFAOYSA-N 260.301 -0.996 30 50 CBEA CN(/C(O)=N/[C@@H]1[C@H]2COC[C@H]21)[C@@H]1CCS(=O)(=O)C1 328844683 REWLCXUXFCGNSP-IMSYWVGJSA-N 274.342 -0.336 30 50 CBEA C=CC(=O)N(CC)CC(=O)N1CCN(C)C[C@H]1C#N 1875270779 YHBIWRVMCDLKOP-LLVKDONJSA-N 264.329 -0.313 30 50 CBEA CN(C)[C@H]1CCN(c2nc(=N)c(C#N)c[nH]2)C[C@@H]1O 670452605 BEPXCXHSWRWXCT-UWVGGRQHSA-N 262.317 -0.738 30 50 CBEA Cn1c(=O)n(C)c(=O)n(Cc2cccc(C#N)c2)c1=O 15109139 MEWFOJNGHZTBJP-UHFFFAOYSA-N 272.264 -0.834 30 50 CBEA CN1CC(=O)OB(c2cccc(F)c2)OC(=O)C1 170161441 BEIIVLQOKBPWDE-UHFFFAOYSA-N 251.022 -0.447 30 50 CBEA Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@H]4[C@H]2[C@]25CC(=O)C=C[C@]12[C@H]5[C@H]43 254823602 UTGLHPRRFPDHHW-QDXWHDHDSA-N 283.287 -0.535 30 50 CBEA N#Cc1cnc(N2CCC[C@H](S(N)(=O)=O)C2)cn1 408308722 JPZPLBCYFQPHPB-VIFPVBQESA-N 267.314 -0.394 30 50 CBEA C[N+]12CC(=O)O[B-]1(c1cccc(C=O)c1)OC(=O)C2 230541846 LWHPKNOQDLPWBQ-UHFFFAOYSA-N 261.042 -0.795 30 50 CBEA COc1cccc(B2OC(=O)CN(C)CC(=O)O2)c1F 257354889 DEOGQIAPGXNRBR-UHFFFAOYSA-N 281.048 -0.439 30 50 CBEA CC(C)N1C(=O)C[C@H](/N=C(/O)Cn2ncn(C)c2=O)C1=O 329075587 AMDGOCGRVREWGM-QMMMGPOBSA-N 295.299 -0.926 30 50 CBEA CCOC(=O)Cc1csc(/C(=N/O)C(N)=O)n1 96900800 CARHDQKBLXPAHZ-KPKJPENVSA-N 257.271 -0.088 30 50 CBEA CN1CC(=O)OB(/C=C\Br)OC(=O)C1 169794851 ALXOFLXCBIRRRC-IHWYPQMZSA-N 261.868 -0.046 30 50 CBEA O=C(ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)c1ccccc1 101772530 LQHOHZMTFYBAGS-MRVPVSSYSA-N 299.260 -0.226 30 50 CBEA C=C[C@@](C)(O)CC(=O)N1CCN(C(=O)[C@@H](C)O)CC1 242191289 XEJYKXCZSJTIKG-ZWNOBZJWSA-N 270.329 -0.635 30 50 CBEA C#CCCN(C)CC(=O)N[C@H](CO)[C@@H](O)c1cccnc1 2325763116 BWIAQHKJXBMIMJ-HIFRSBDPSA-N 291.351 -0.453 30 50 CBEA C[C@H](C#N)NC(=O)CS[C@@H]1CCS(=O)(=O)C1 701319104 OWWTVPLETCMFAX-HTQZYQBOSA-N 262.356 -0.065 30 50 CBEA CNC(=O)[C@]12CCOC[C@H]1CN(c1nccnc1C#N)C2 952852415 MEFMPMOGEUSLJX-YGRLFVJLSA-N 287.323 -0.063 30 50 CBEA C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@@H]2O[C@@H]2[C@@H](O)[C@H]1C 2332924350 VMVZSSPAEPTVQK-QYNUBSMHSA-N 278.304 -0.034 30 50 CBEA CO[C@@H]1O[C@@H](CO)[C@H]2O[C@H]2[C@H]1NC(=O)c1ccccc1 5669945 QOYNSNRHNZGYCP-ILOGHGLZSA-N 279.292 -0.084 30 50 CBEA N#Cc1ccc(N[C@@H](CO)C(N)=O)c([N+](=O)[O-])c1 253418259 MWRKBTNCWNOXFZ-QMMMGPOBSA-N 250.214 -0.275 30 50 CBEA C=C[C@@](C)(O)CC(=O)N1CCN(C(=O)[C@H](C)O)CC1 242191287 XEJYKXCZSJTIKG-GXFFZTMASA-N 270.329 -0.635 30 50 CBEA C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(C#N)nc1)C(=O)O 159543878 VOAASDWCTUBSOZ-IMTBSYHQSA-N 285.281 -0.934 30 50 CBEA N#C[C@H]1CN(C(=O)CN2CCCC2=O)CCN1C1CC1 370993812 RHQPVTINYSWXQO-LBPRGKRZSA-N 276.340 -0.192 30 50 CBEA NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1 5077 FJZDLOMCEPUCII-UHFFFAOYSA-P 288.307 -0.200 30 50 CBEA in-vitro N#Cc1ncn(CC(=O)N2CCN3CCCC[C@H]3C2)n1 330247737 YYLXPJGJZZEAFA-NSHDSACASA-N 274.328 -0.154 30 50 CBEA C[C@]1(C#N)CCCN(C(=O)CNS(C)(=O)=O)C1 670457448 BFLFERFEMQKRJV-SNVBAGLBSA-N 259.331 -0.312 30 50 CBEA C#CCOCCNC(=O)C(=O)NC1CC2(CO[C@H](C)C2)C1 1354591880 WOGCTHNBUCMART-XIKARTHZSA-N 294.351 -0.174 30 50 CBEA CO[C@@H]1O[C@H](CO)[C@H]2O[C@H]2[C@H]1NC(=O)c1ccccc1 19893239 QOYNSNRHNZGYCP-MPLKPFFPSA-N 279.292 -0.084 30 50 CBEA C=CCn1cc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)cn1 65404207 KUPAGEYBUBMXPB-LBPRGKRZSA-N 289.339 -0.788 30 50 CBEA NC(=O)C[C@@]1(O)CCCN(C(=O)C#CC2CC2)C1 818463821 SXGKQHWOFOTEFI-ZDUSSCGKSA-N 250.298 -0.371 30 50 CBEA C[C@]1(NC(=S)N(CCO)CCO)CC[S@@+](=O)(O)C1 334158996 UKEUSJGUZVGYLN-JTQLQIEISA-P 297.422 -0.718 30 50 CBEA O=C(O)C(CC#CCC(C(=O)O)C(=O)O)C(=O)O 2154793 QHIUYLCEVMTSBB-UHFFFAOYSA-N 258.182 -0.659 30 50 CBEA C=CCNC(=O)CN1CCOC[C@@H](CN(C)C)C1 1529152366 SKZXBCYOAYXNRV-LBPRGKRZSA-N 255.362 -0.201 30 50 CBEA COC(=O)CO/N=C(\C(=O)O)c1csc(N)n1 16696714 AGFYEFQBXHONNW-WDZFZDKYSA-N 259.243 -0.296 30 50 CBEA in-vitro COC(=O)c1cc(=N)[nH]c(N2CCn3nc(C#N)cc3C2)n1 1857677077 WOAODFFASJLBRY-UHFFFAOYSA-N 299.294 -0.236 30 50 CBEA CNc1nc(OCC#N)nc(N2CCOCC2)n1 16383284 OSTGVODPISWQCR-UHFFFAOYSA-N 250.262 -0.348 30 50 CBEA C[C@@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CCCO1 171047519 NDCHETKKCKTJPR-SECBINFHSA-N 278.312 -0.429 30 50 CBEA O=C(CCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O 100443040 ULZJAHZPCLFGHQ-UHFFFAOYSA-N 294.263 -0.311 30 50 CBEA in-vitro CN1CC(=O)OB(c2cc3ccccc3n2C)OC(=O)C1 170174423 PCYDQYSFYSIWCJ-UHFFFAOYSA-N 286.096 -0.095 30 50 CBEA NC(=O)COc1ccc(/C=N/NC(N)=S)cc1 564316 KBSCJUZOUXOAKM-WLRTZDKTSA-N 252.299 -0.282 30 50 CBEA CC(C)(CO)[C@@H](OS(C)(=O)=O)C(=O)NCCC#N 3613834 KFBWVBZMMKYIDC-QMMMGPOBSA-N 278.330 -0.620 30 50 CBEA C#CCNC(=O)[C@@H](NC(=O)c1cc(C2CC2)[nH]n1)[C@@H](C)O 426509505 QDOIGKHNXCKGMQ-PELKAZGASA-N 290.323 -0.484 30 50 CBEA C#CCN(C(=O)[C@@H](CC(=O)OC)NC(C)=O)C1CSC1 585126925 LIEKTCHNKVYKAH-LLVKDONJSA-N 298.364 -0.369 30 50 CBEA C=CCNC(=O)CN1CCN(Cc2ccnn2C)CC1 122242480 UUKFROLFAMIYSD-UHFFFAOYSA-N 277.372 -0.160 30 50 CBEA C#CCN(CC#N)C(=O)[C@@H]1CCCN1S(C)(=O)=O 252480103 BVNNRSCOBMOGEE-JTQLQIEISA-N 269.326 -0.604 30 50 CBEA C/N=C(/O)[C@@H]1CCCCN1S(=O)(=O)c1cnnn1C 330050460 LTHOGWFIKINGCI-QMMMGPOBSA-N 287.345 -0.055 30 50 CBEA CN(C)c1cnc(/C(O)=N/C[C@@]2(O)CCOC2)cn1 330766625 QZDGQQQRSLKYGT-LBPRGKRZSA-N 266.301 -0.001 30 50 CBEA CON1CCC(CC(=O)/N=C2/N(C)CC(=O)N2C)CC1 1875311999 FYPPVOWUQBJBIW-YPKPFQOOSA-N 282.344 -0.064 30 50 CBEA N#Cc1cnn2c(NCC3(S(N)(=O)=O)CC3)ccnc12 2325870171 LZWGQMJKCKHBLF-UHFFFAOYSA-N 292.324 -0.166 30 50 CBEA CN1CCN(c2ncc([N+](=O)[O-])cc2C#N)C[C@@H]1CO 585134837 LPEXZVYYAOMQFG-LLVKDONJSA-N 277.284 -0.026 30 50 CBEA N#C[C@@H]1CNC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 725374179 ISUDDDVAQMZUJR-KCJUWKMLSA-N 296.308 -0.015 30 50 CBEA Cn1c(=O)c2[nH]c(SCC=O)nc2n(C)c1=O 5350882 UINPTYYREPNLPD-UHFFFAOYSA-N 254.271 -0.749 30 50 CBEA C[C@H](O)CN1CCN(CC(=O)N(C)CCC#N)C[C@@H]1C 229544246 YDSRRHZQXVCLPA-STQMWFEESA-N 282.388 -0.255 30 50 CBEA N#Cc1nccnc1N1CC[C@@]2(CNC(=O)CO2)C1 1775980447 XVYYHSJHDWINKO-GFCCVEGCSA-N 259.269 -0.556 30 50 CBEA O=c1[nH]nc(N/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1 5318611 SJWHBBHQYNAPMZ-VZUCSPMQSA-N 276.212 -0.188 30 50 CBEA O=c1[nH]c(O)nc2nc(N/N=C\c3ccc(O)cc3)nnc12 32623995 IBKRVZMRMWVJKF-ACAGNQJTSA-N 299.250 -0.035 30 50 CBEA C#CCNC(=O)[C@@H](NC(=O)c1ccn(C(C)C)n1)[C@@H](C)O 426711998 HGKVSMCNUAUEEK-PWSUYJOCSA-N 292.339 -0.307 30 50 CBEA N#C[C@@H]1CSCCN1C(=O)C1=NN(CCO)C(=O)CC1 371547172 RHXPLJLDVKBQLG-SECBINFHSA-N 296.352 -0.575 30 50 CBEA COC(=O)/C(C)=N/Nc1cc(=O)n(C)c(=O)n1C 669368758 IBFDTYKRKUSEGY-IZZDOVSWSA-N 254.246 -0.955 30 50 CBEA CCOC(=O)C(CCC=O)(NC(C)=O)C(=O)OCC 3075356 CCZIKQHNURLYJE-UHFFFAOYSA-N 273.285 -0.033 30 50 CBEA Cc1cnc(CO/N=C(\N)CN2CCOCC2)cn1 170619704 OFHOZBMGHICFLB-UHFFFAOYSA-N 265.317 -0.094 30 50 CBEA C#CCOCCNC(=O)C(=O)NC1CC2(CO[C@@H](C)C2)C1 1354591879 WOGCTHNBUCMART-BZUNDVKYSA-N 294.351 -0.174 30 50 CBEA CN1CNC(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)NC1 19323773 SXZMWTFKRYJNGG-UHFFFAOYSA-N 299.312 -0.321 30 50 CBEA O=[N+]([O-])c1ccccc1N/N=C(\CO)[C@H](O)[C@H](O)CO 5273738 BXKCHSGKQBDYBI-LBSFFPRJSA-N 285.256 -0.931 30 50 CBEA CC#CCNC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 120885180 DVOTZQNUVNBMNP-ZDUSSCGKSA-N 263.297 -0.154 30 50 CBEA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)CCCC#N)C2)C1 685943199 XMLAWSDSNDQXAP-SNVBAGLBSA-N 292.339 -0.514 30 50 CBEA C=CC(=O)C[C@@]1(C(=O)OC)NC(=S)NC(=O)[C@@H]1C#N 6385074 QQXFBSRDTWNVAA-WRWORJQWSA-N 281.293 -0.813 30 50 CBEA CN1CC(=O)OB(c2cnc3ccccc3c2)OC(=O)C1 170174521 WOTOUWIEQCEDIA-UHFFFAOYSA-N 284.080 -0.038 30 50 CBEA CNC(=O)[C@@H]1CCCN1C(=O)C/N=C(/O)c1cn[nH]c1 330698910 FKIZOMHUKUTOJY-VIFPVBQESA-N 279.300 -0.549 30 50 CBEA C#C[C@H]1COCCN1C(=O)c1ccnc2[nH]nnc12 585117883 UHUSYSZBZRASAH-QMMMGPOBSA-N 257.253 -0.173 30 50 CBEA CNC(=O)[C@H]1CC(=O)N(C2CN(c3ccncc3C#N)C2)C1 888098695 JYYJPYPRJJTKJT-JTQLQIEISA-N 299.334 -0.264 30 50 CBEA CC#CC(=O)N1C[C@@H]2COCC[C@]2(C(=O)NC)C1 952849043 WCUWLIQMHVGPTF-MFKMUULPSA-N 250.298 -0.379 30 50 CBEA CN1CCO[C@H](C/N=C(/O)CCn2ccnn2)C1 328970073 BAMVAMGUMVTDMY-SNVBAGLBSA-N 253.306 -0.045 30 50 CBEA O=[N+]([O-])c1ccccc1N/N=C(\CO)[C@H](O)[C@@H](O)CO 5273740 BXKCHSGKQBDYBI-CHLKDNDDSA-N 285.256 -0.931 30 50 CBEA C=CCn1cc(CN2CCN3C(=O)CNC(=O)[C@H]3C2)cn1 65404209 KUPAGEYBUBMXPB-GFCCVEGCSA-N 289.339 -0.788 30 50 CBEA O=[N+]([O-])c1cccc(/C=N\C(CO)(CO)CO)c1O 101548403 NOAWULJXHYKZDY-QCDXTXTGSA-N 270.241 -0.565 30 50 CBEA C=CC[C@@H](NS(=O)(=O)N1CCO[C@@H](C)C1)C(=O)O 1875262953 WNHRWJSYQBTMBY-DTWKUNHWSA-N 278.330 -0.429 30 50 CBEA C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)/C=N/Nc1ccccc1[N+](=O)[O-] 257346247 WBEGFALJHNFNFY-XTVMKZHZSA-N 299.283 -0.544 30 50 CBEA Cn1cc(C#N)c(=O)n(C[C@@H](O)C(F)(F)F)c1=O 170080200 OAZMHXHRPOYTOQ-ZCFIWIBFSA-N 263.175 -0.658 30 50 CBEA CN1CC(=O)OB(c2ccc(F)cc2F)OC(=O)C1 170177040 AFNQHENRIQSJMU-UHFFFAOYSA-N 269.012 -0.308 30 50 CBEA C=C[C@@H](C)[C@H](NCc1nc(N)nc(N(C)C)n1)C(=O)OC 583650791 BGLYLTDGZVTAGG-SCZZXKLOSA-N 294.359 -0.027 30 50 CBEA CN1C(=O)[C@]2(c3ccccc31)[C@@]1(C#N)C(N)=NC(=O)[C@]12C#N 169680254 JZGSTRWUQIDVJV-RRFJBIMHSA-N 291.270 -0.168 30 50 CBEA N#Cc1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1 230065083 ICDQYVVJILDRJL-JTQLQIEISA-N 284.293 -0.328 30 50 CBEA CC(=O)O[C@]1(C)OC[C@]2(C#N)C(N)=NC(=O)[C@]2(C#N)[C@H]1C 257540514 RHSYUNRTPUYNLR-VGYUKGMSSA-N 290.279 -0.151 30 50 CBEA C[C@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CCCO1 171047525 NDCHETKKCKTJPR-VIFPVBQESA-N 278.312 -0.429 30 50 CBEA C=CCN1CC(=O)N(CCS(=O)(=O)CC)C1=O 225456746 JSCFCBNCCKZTAU-UHFFFAOYSA-N 260.315 -0.129 30 50 CBEA CCc1nc(CN(CC#N)S(=O)(=O)N(C)C)no1 330866751 VNFHRTHAVIUABG-UHFFFAOYSA-N 273.318 -0.236 30 50 CBEA CNS(=O)(=O)[C@H]1CCCN(c2nccnc2C#N)C1 370897845 JYCMCWSVPAXPQW-VIFPVBQESA-N 281.341 -0.134 30 50 CBEA C=CC(=O)N[C@]1(C)C[S@@+](=O)(O)C[C@H]1S(=O)(=O)O 334158929 CBZSDFHIYFNUGZ-HTRCEHHLSA-P 284.335 -0.710 30 50 CBEA N/C(=N/OCC(=O)N1CCCCC1)c1nonc1N 5375358 GDPMCWAXJYALJC-UHFFFAOYSA-N 268.277 -0.699 30 50 CBEA Cc1nnccc1N=C(O)N1CCN(C(=O)[C@H](C)O)CC1 330125015 LRKBDMRHIYUBRS-JTQLQIEISA-N 293.327 -0.144 30 50 CBEA N#Cc1ncn(CC(=O)N2CCN3CCCC[C@@H]3C2)n1 330247736 YYLXPJGJZZEAFA-LLVKDONJSA-N 274.328 -0.154 30 50 CBEA N#Cc1cccc(S(=O)(=O)N[C@@H]2COCC[C@H]2O)c1 217924412 LMHXZWXUHWOYGG-VXGBXAGGSA-N 282.321 -0.014 30 50 CBEA C=CCn1cc(C(=O)N2CCOC[C@@H]2C(=O)O)nn1 647733555 LUZQFNMKSJUSQJ-SECBINFHSA-N 266.257 -0.610 30 50 CBEA CN(CC(=O)Nc1[nH]cnc1C#N)[C@@H]1CCS(=O)(=O)C1 1940195069 BWLHTDZTPPBICE-MRVPVSSYSA-N 297.340 -0.661 30 50 CBEA CC(=O)O[C@]1(C)OC[C@]2(C#N)C(N)=NC(=O)[C@@]2(C#N)[C@H]1C 257540511 RHSYUNRTPUYNLR-KWZQHJIPSA-N 290.279 -0.151 30 50 CBEA C[C@@H]1COC[C@@](CO)(CN=c2cc[nH]c(C#N)c2)N1 1875395010 GLWUAVYHLWUZQL-MFKMUULPSA-N 262.313 -0.474 30 50 CBEA CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@@H]1C[C@]1(C)[C@@]2(O)[C@H]2O[C@H]2[C@]12CO2 252490983 LGZSARJAXHVXEV-SUAFNWBTSA-N 296.319 -0.394 30 50 CBEA biogenic CCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 118911494 NIDYWHLDTIVRJT-RXGFPQBGSA-N 278.345 -0.227 30 50 CBEA C[C@H](C#N)NC(=O)CS[C@H]1CCS(=O)(=O)C1 701319109 OWWTVPLETCMFAX-SFYZADRCSA-N 262.356 -0.065 30 50 CBEA CNC(=O)[C@@]12CCOC[C@@H]1CN(c1nccnc1C#N)C2 952852413 MEFMPMOGEUSLJX-IINYFYTJSA-N 287.323 -0.063 30 50 CBEA C#CCNC(=O)CN1C=NS(=O)(=O)c2ccccc21 229693354 SESRJAIDMUPFOD-UHFFFAOYSA-N 277.305 -0.027 30 50 CBEA CN1C[C@@H](/N=C(/O)Nc2nccn(C)c2=O)CC1=O 329420203 HFOOJNQWBNTCCK-ZETCQYMHSA-N 265.273 -0.663 30 50 CBEA Cc1nn(C)c(N2C[C@@H](O)[C@H](CC(=O)N(C)C)C2)c1C#N 1875398389 OCQVONDOHFCOJW-ZYHUDNBSSA-N 291.355 -0.124 30 50 CBEA Nc1nnnn1/N=C/c1ccc(N2CCOCC2)cc1 74346 LHEPEIWALFUSRN-NTEUORMPSA-N 273.300 -0.026 30 50 CBEA N#Cc1ncccc1S(=O)(=O)N1CCCC[C@@H]1C(N)=O 236225919 BRTSNPWXRCJNAF-SNVBAGLBSA-N 294.336 -0.018 30 50 CBEA N/C(=N\C[C@H]1CN(C2CC2)CCO1)N1CCOCC1 262721845 WAJWZDIFKSZLIP-LBPRGKRZSA-N 268.361 -0.504 30 50 CBEA N#Cc1nccnc1N1C[C@H](O)[C@@H](N2CCOCC2)C1 670459482 BXKFMMZSNKRENA-RYUDHWBXSA-N 275.312 -0.770 30 50 CBEA O=[N+]([O-])c1cccc(/C=N/C(CO)(CO)CO)c1O 25663049 NOAWULJXHYKZDY-UUILKARUSA-N 270.241 -0.565 30 50 CBEA CN1CCN(C(=O)Cn2cnc(C#N)n2)C(C)(C)C1=O 408368846 ODWOYSLDPKXAAE-UHFFFAOYSA-N 276.300 -0.771 30 50 CBEA CN1CC(=O)OB(c2cccc(C(=O)O)c2)OC(=O)C1 169810165 JRCDMNVJJJCDBU-UHFFFAOYSA-N 277.041 -0.888 30 50 CBEA in-vitro C=C(C)CN1CCN(C(=O)Cn2cccnc2=O)CC1 952981955 PXBTZLCRSJKIOK-UHFFFAOYSA-N 276.340 -0.036 30 50 CBEA CN1CCO[C@@H](C/N=C(/O)N[C@@H]2[C@H]3COC[C@H]32)C1 330002039 YLUPVOCKEFOVJC-UKKRHICBSA-N 255.318 -0.535 30 50 CBEA C=C(C)C(C)(C)C(=O)N1CCN2C(=O)CNC(=O)[C@H]2C1 65491144 AFWHLYTWBBOMCA-SNVBAGLBSA-N 279.340 -0.242 30 50 CBEA COCCN(CC#N)C(=O)CN1CCCC[C@H](O)C1=O 591723677 YTCBLYRTJLEKOP-NSHDSACASA-N 283.328 -0.642 30 50 CBEA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C#CC3CC3)C2)C1 685943170 XGPBOKZIWHAPKW-LLVKDONJSA-N 289.335 -0.795 30 50 CBEA N#C[C@@H]1CN(S(=O)(=O)c2cnc[nH]2)CCN1C1CC1 377765475 XPIQFYKJMOQBCV-SNVBAGLBSA-N 281.341 -0.229 30 50 CBEA N#Cc1cccnc1N1CCN2CCOC[C@@]2(CO)C1 952995666 UMCWXHJAKDTZBR-AWEZNQCLSA-N 274.324 -0.163 30 50 CBEA N/C(=N\N=C\c1ccc(O)c(O)c1)c1nonc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c1ccccc1 4095477 ZKSZEJFBGODIJW-GMDXDWKASA-N 295.291 -0.932 30 50 CBEA endogenous,in-man Cn1cnn(CC/C(O)=N/[C@@H]2[C@H]3COC[C@H]32)c1=O 329067525 MAEPSGCROHSYIE-MBTKJCJQSA-N 252.274 -0.427 30 50 CBEA C=C(Br)B1OC(=O)CN(C)CC(=O)O1 169794854 PZDXKEHNRTYTFO-UHFFFAOYSA-N 261.868 -0.046 30 50 CBEA COC[C@@]1(C(N)=O)CCCN1C(=O)C#CC1CC1 818519314 JSTATVVZXKCZCK-CYBMUJFWSA-N 250.298 -0.107 30 50 CBEA O=C[C@H](O)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O 6116497 XTVRQMKOKFFGDZ-CLPYTZEMSA-N 268.265 -0.618 30 50 CBEA in-vitro Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@H]4[C@H]2[C@]25C=CC(=O)C[C@]12[C@@H]5[C@@H]43 254823604 UTGLHPRRFPDHHW-QPXMRMGASA-N 283.287 -0.535 30 50 CBEA CCN1C[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)C2 169712707 ROUSREOBPCMWQM-ZJUUUORDSA-N 255.230 -0.118 30 50 CBEA CN(C)c1cnc(/C(O)=N/C[C@]2(O)CCOC2)cn1 330766624 QZDGQQQRSLKYGT-GFCCVEGCSA-N 266.301 -0.001 30 50 CBEA C[C@H](CC#N)N(C)C(=O)CNS(=O)(=O)C1CC1 328589513 LEUKMDLEYZMGDK-MRVPVSSYSA-N 259.331 -0.171 30 50 CBEA COC(=O)Cn1cnc(=O)c(C#N)c1/C=C/N(C)C 55447830 NLSHSQJTRSBBBE-SNAWJCMRSA-N 262.269 -0.180 30 50 CBEA CN1CC(=O)OB(c2ccccc2F)OC(=O)C1 170151468 XYOVDLHHSIQEEK-UHFFFAOYSA-N 251.022 -0.447 30 50 CBEA CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl 3871090 RXMUPNVSYKGKMY-UHFFFAOYSA-N 257.685 -0.808 30 50 CBEA in-vitro CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 48016017 NIDYWHLDTIVRJT-UJPOAAIJSA-N 278.345 -0.227 30 50 CBEA in-vivo CN1CC(=O)OB(c2c(F)cc(F)cc2F)OC(=O)C1 257354833 AUDCPLKVSBTGLL-UHFFFAOYSA-N 287.002 -0.169 30 50 CBEA COC(=O)[C@H]1C(=O)/C(=C\NCCO)C(=O)CC1(C)C 100281848 XAQTWBBODTXFQF-GQYWMQPJSA-N 269.297 -0.191 30 50 CBEA biogenic C/N=C(/O)[C@H]1CCCCN1S(=O)(=O)c1cnnn1C 330050459 LTHOGWFIKINGCI-MRVPVSSYSA-N 287.345 -0.055 30 50 CBEA N#Cc1cc(F)cc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1 1940195380 PRPVRQMHWGOTIC-FDYHWXHSSA-N 292.266 -0.046 30 50 CBEA O=C1CCC(=O)N1CC/N=C(/O)N1CCC[C@@H](CO)C1 330770121 AXWIAPZKAOEWLZ-SNVBAGLBSA-N 283.328 -0.246 30 50 CBEA CCC(=O)C[C@]1(C(=O)OC)NC(=S)NC(=O)[C@H]1C#N 5757897 LDPNREIJUGIJMN-HQJQHLMTSA-N 283.309 -0.589 30 50 CBEA CC#CC(=O)NC[C@H]1CCC[C@H]1NS(C)(=O)=O 283376244 ZMUVSCRTGCYBSZ-NXEZZACHSA-N 258.343 -0.156 30 50 CBEA COc1cc(/C=N/n2nnnc2N)ccc1OCC(N)=O 452875 RTGIIHPVCONBBN-LHHJGKSTSA-N 291.271 -0.990 30 50 CBEA CC#CCNC(=O)CNS(=O)(=O)c1c(C)noc1C 291505235 SMACDWQPTWQJFH-UHFFFAOYSA-N 285.325 -0.291 30 50 CBEA N#Cc1cnc(NC2CCN(CCO)CC2)nc1N 828759863 WPDATIWCRBUJNI-UHFFFAOYSA-N 262.317 -0.201 30 50 CBEA O=[N+]([O-])c1ccc(O)c(/C=N\C(CO)(CO)CO)c1 104211575 DIQYZRWWCCNMRO-QCDXTXTGSA-N 270.241 -0.565 30 50 CBEA C#CCCN(C)CC(=O)N[C@H](CO)[C@H](O)c1cccnc1 2325763117 BWIAQHKJXBMIMJ-UKRRQHHQSA-N 291.351 -0.453 30 50 CBEA COCCOCCOCCC(=O)ON1C(=O)CCC1=O 100008435 TYCOYHPJUNAABD-UHFFFAOYSA-N 289.284 -0.337 30 50 CBEA C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1nc[nH]n1 271139793 BZCMVXIPHPEDLT-LURJTMIESA-N 275.272 -0.753 30 50 CBEA O=C(O[C@H]1CO[C@H]2OCC[C@@H]12)ON1C(=O)CCC1=O 72399940 VCFNCYVHQSHFRH-MHYGZLNHSA-N 271.225 -0.035 30 50 CBEA in-vitro COCCN1CN(/C(O)=N/CCc2nc(C)no2)CC1=O 328731981 IVJXVDSNEARNIB-UHFFFAOYSA-N 297.315 -0.417 30 50 CBEA C[C@@H](CN(C)c1nc(=N)c(C#N)c[nH]1)N1CCOCC1 670441974 SOXDUPALQMAVAZ-JTQLQIEISA-N 276.344 -0.082 30 50 CBEA N#Cc1c[nH]c(N2CCN3C(=O)OC[C@H]3C2)nc1=N 670447949 BLLOFKDGPRNUCM-MRVPVSSYSA-N 260.257 -0.598 30 50 CBEA CCN(C)C(=O)[C@@H](C)NC(=O)[C@]1(C#N)CCNC1 591640986 PBVMCZGUUQWUKY-SKDRFNHKSA-N 252.318 -0.527 30 50 CBEA CCCCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 43422681 ZRRNJJURLBXWLL-REWJHTLYSA-N 293.404 -0.628 30 50 CBEA in-vitro CCN(CCC#N)C(=O)CN1C[C@H](F)C[C@H]1C(N)=O 285463990 LSXGMSULTIANOI-ZJUUUORDSA-N 270.308 -0.354 30 50 CBEA C=CC(=O)N(CC)CC(=O)N1CCN(C)C[C@@H]1C#N 1875270780 YHBIWRVMCDLKOP-NSHDSACASA-N 264.329 -0.313 30 50 CBEA COc1nc2ccn(C[C@H](O)CO)c(=O)c2cc1C#N 67772980 JCQDHXUEFRHWAE-VIFPVBQESA-N 275.264 -0.370 30 50 CBEA CNC(=O)CN1CCC(/N=C(/O)Nc2ccnn2C)CC1 331097020 BAFSVICNQKCLKO-UHFFFAOYSA-N 294.359 -0.044 30 50 CBEA 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C[C@@H]1COC[C@@](CO)(CN=c2ccc(C#N)n[nH]2)N1C 1875398399 OLGUXIHOVBDKCF-MFKMUULPSA-N 277.328 -0.736 30 50 CBEA C=CCNC(=O)[C@@H](C)N1CCO[C@@H](CN(C)C)C1 229536716 KGFNWSPJZDMYSH-NEPJUHHUSA-N 255.362 -0.061 30 50 CBEA C#CC(C)(C)NC(=O)[C@@H]1CCCN(CC(N)=O)C1 55393746 BBUACCGBLKBESQ-SNVBAGLBSA-N 251.330 -0.288 30 50 CBEA N#Cc1nccnc1N1CCN(Cc2cnc[nH]2)C[C@@H](O)C1 826804650 GNDFOOFTLFWSTB-GFCCVEGCSA-N 299.338 -0.246 30 50 CBEA CN1CC(=O)OB(c2csc(C=O)c2)OC(=O)C1 169810752 MFALZRFHNJUEMB-UHFFFAOYSA-N 267.071 -0.712 30 50 CBEA C=C(C)[C@H]1[C@H]2OC(=O)[C@H]1[C@@]1(O)[C@@H]3O[C@@H]3[C@@]3(O)CO[C@@H]2[C@]31C 1772820076 IKTUZVAVHCTHSU-AMEXCGJASA-N 294.303 -0.618 30 50 CBEA C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1648247 CUNHAYVBWYPKEL-UHFFFAOYSA-N 250.258 -0.465 30 50 CBEA O=S(=O)(N=C1NCN(CCO)CN1)c1ccccc1 22607922 KECFUBVIIGRLLZ-UHFFFAOYSA-N 284.341 -0.867 30 50 CBEA CN(CC(N)=O)C[C@@H]1CN(c2ccc(C#N)cn2)CCO1 275647651 KKVIIRIIKWQFPN-GFCCVEGCSA-N 289.339 -0.424 30 50 CBEA C#C[C@@H](COC)NC(=O)CN(C)c1ncnc2[nH]cnc12 521393968 OACPDPLDKYKJEH-VIFPVBQESA-N 288.311 -0.447 30 50 CBEA CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O 4098317 LINOMUASTDIRTM-LZTLOYDTSA-N 296.319 -0.838 30 50 CBEA biogenic,in-vitro CCn1cc(C#N)c(=O)n(Cc2ccnn2C)c1=O 161320267 URKRJKGFFXRFDA-UHFFFAOYSA-N 259.269 -0.317 30 50 CBEA CNC(=O)[C@H](O)CNc1ccc(C#N)cc1[N+](=O)[O-] 225435743 OFJRVCWLYCSJQH-SNVBAGLBSA-N 264.241 -0.015 30 50 CBEA Cc1nc(O)c(C#N)cc1C(=O)N[C@H]1COCC[C@@H]1O 1565515158 BZNSQQPJQMKSRL-QWRGUYRKSA-N 277.280 -0.153 30 50 CBEA COCCN(CC#N)C(=O)[C@H]1Cn2c(C)nnc2CN1C 591723669 YTAITMXYTQRLRD-LLVKDONJSA-N 292.343 -0.601 30 50 CBEA COCC#CC(=O)N1CCC([C@@H]2CC[C@H](C(N)=O)O2)CC1 952889511 GFMJOGAOWONVQD-QWHCGFSZSA-N 294.351 -0.092 30 50 CBEA CNC(=NCCCn1nc2n(c1=O)CCCC2)NC 169973667 KFTHGBBLXMTQDE-UHFFFAOYSA-N 266.349 -0.434 30 50 CBEA C=CCNC(=O)[C@H](C)N1C[C@H]2[C@@H](C1)C2(CO)CO 1772705998 XFBRJOVQUGUHLB-GARJFASQSA-N 254.330 -0.790 30 50 CBEA Cc1cc(O)nc(NCCNC(=O)c2cc(C#N)c[nH]2)n1 426552070 VBJLDQANZODNBT-UHFFFAOYSA-N 286.295 0.532 30 50 CBEA C=CCN1CC[C@H](N(C)S(=O)(=O)c2cnn(C)c2)C1=O 281653498 WJILWEJLMYTUNW-NSHDSACASA-N 298.368 -0.173 30 50 CBEA C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1nc[nH]n1 271139794 BZCMVXIPHPEDLT-ZCFIWIBFSA-N 275.272 -0.753 30 50 CBEA C/C(O)=N/C[C@H]1CN(S(=O)(=O)C2COC2)CCO1 330227506 UZQSVXQEPZLPDP-VIFPVBQESA-N 278.330 -0.608 30 50 CBEA N#Cc1ncccc1S(=O)(=O)NCC(=O)N1CCCC1 236389326 XHGJFGTYTPFTDQ-UHFFFAOYSA-N 294.336 -0.146 30 50 CBEA N#Cc1cccnc1N1CCN(C(CO)CO)CC1 65395188 PFYSLMLCUCLOLQ-UHFFFAOYSA-N 262.313 -0.572 30 50 CBEA COCC(=O)N1CC[C@H](Nc2ccc(C#N)cn2)[C@@H](O)C1 1565515102 GKJSDXXRLUBNGE-RYUDHWBXSA-N 290.323 -0.027 30 50 CBEA O=C1C=C(N2CCOCC2)C(=O)C=C1N1CCOCC1 312059 FJPSGZKIIRMZHZ-UHFFFAOYSA-N 278.308 -0.430 30 50 CBEA CN(/C(O)=N/[C@@H]1[C@H]2COC[C@H]21)[C@H]1CCS(=O)(=O)C1 328844682 REWLCXUXFCGNSP-AXTSPUMRSA-N 274.342 -0.336 30 50 CBEA CCN(C)C(=O)[C@@H](C)NC(=O)[C@@]1(C#N)CCNC1 591640980 PBVMCZGUUQWUKY-BXKDBHETSA-N 252.318 -0.527 30 50 CBEA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1ccccc1C#N 67726121 JAWBSAHZRAJFNT-JQWIXIFHSA-N 272.308 -0.154 30 50 CBEA C/N=C(/O)NCC(=O)N(CC1CC1)C[C@@H]1CN(C)CCO1 328655796 YRVIFKIWGJJSED-LBPRGKRZSA-N 298.387 -0.311 30 50 CBEA CN1CCN(C)[C@@H](C/N=C(/O)CN2CCOCC2=O)C1 329865839 UMQMWFNCTLXIRL-NSHDSACASA-N 284.360 -0.953 30 50 CBEA N#C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 895405 ZKSZEJFBGODIJW-GAURVVSWSA-N 295.291 -0.932 30 50 CBEA endogenous,in-man CC#CC(=O)N1CCN([C@H]2CCCCNC2=O)CC1 1875363100 MHHBFNJPPAXCBG-LBPRGKRZSA-N 263.341 -0.177 30 50 CBEA C#C[C@H](CO)NS(=O)(=O)c1c(C)nn(C)c1C 585114782 ZDINZQBJYYXWBQ-SECBINFHSA-N 257.315 -0.691 30 50 CBEA N#Cc1ccc(C(=O)N2CC[C@H](CO)[C@H](O)C2)cn1 72169342 IUANCLTYFZVKFU-ZYHUDNBSSA-N 261.281 -0.231 30 50 CBEA C=CCNC(=O)CN1CCOC[C@H](CN(C)C)C1 1529152355 SKZXBCYOAYXNRV-GFCCVEGCSA-N 255.362 -0.201 30 50 CBEA CC(=O)N1CCN(Cc2cc(C#N)n(C)c2)C[C@@H](O)C1 670469109 KBLQUPGXCUHEOU-CQSZACIVSA-N 276.340 -0.078 30 50 CBEA C=CCN1C[C@H](C(=O)N2CCCN(CCO)CC2)CC1=O 1772707125 KFZSENVSMJTHKU-CYBMUJFWSA-N 295.383 -0.453 30 50 CBEA CNC(=O)[C@H]1CCCN1C(=O)C/N=C(/O)c1cn[nH]c1 330698909 FKIZOMHUKUTOJY-SECBINFHSA-N 279.300 -0.549 30 50 CBEA CCOC(=O)c1nc[nH]c1NN=C(C(N)=O)C(N)=S 254738694 HFRKFJLEZUCBSZ-UHFFFAOYSA-N 284.301 -0.874 30 50 CBEA CN(CCC#N)S(=O)(=O)N1CC[C@@H]2CCOC(=O)[C@H]21 230189502 BYTIDYOJAMGJJR-ZJUUUORDSA-N 287.341 -0.286 30 50 CBEA O=C(C[n+]1ccccc1)NCNC(=O)C[n+]1ccccc1 3130617 SVBNCWTZCVBPKZ-UHFFFAOYSA-P 286.335 -0.848 30 50 CBEA CNC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1 207970812 CBACZCQOYFWCOQ-UHFFFAOYSA-N 265.122 -0.072 30 50 CBEA CNC(=O)C[C@H]1CCN(c2nc(=N)c(C#N)c[nH]2)C1 823821013 LRBUTHRREVMLFB-MRVPVSSYSA-N 260.301 -0.277 30 50 CBEA CN1C(=O)[C@H]2COC[C@@H]1CN(c1nc(=N)c(C#N)c[nH]1)C2 1704312473 CLXJTNDUAGANHB-ZJUUUORDSA-N 288.311 -0.946 30 50 CBEA Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@@H]4[C@@H]3[C@@H]3[C@]5(CC=CC(=O)[C@]135)[C@H]42 254754589 NMIHJTHHKYVKCA-HSTKFQOGSA-N 283.287 -0.535 30 50 CBEA C=CCNC(=O)N1CCNC(=O)[C@@H]1CC(=O)OCC 71783015 TYWNTFWUIUOPIB-VIFPVBQESA-N 269.301 -0.364 30 50 CBEA COCC(=O)N1CCN(/C(O)=N/CC2(C)COC2)CC1 329459778 RTNKVETYSXOQBS-UHFFFAOYSA-N 285.344 -0.273 30 50 CBEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H]1COCC[C@H]1O 220689256 BZNSQQPJQMKSRL-GHMZBOCLSA-N 277.280 -0.565 30 50 CBEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2COC[C@@H]2O)o1 584889609 RQXYHFAKYKKOJO-QWRGUYRKSA-N 279.292 -0.109 30 50 CBEA CN1CC(=O)OB(c2ccc(C#N)cc2)OC(=O)C1 169810257 GSZJATWIBFKRFE-UHFFFAOYSA-N 258.042 -0.715 30 50 CBEA in-vitro C#CCN(Cc1nc(N)nc(N(C)C)n1)C1CSC1 585115943 AMTJMRVBCFLZGW-UHFFFAOYSA-N 278.385 0.070 30 50 CBEA C#CCNCC(=O)NCCN1CCOC(C)(C)C1 888096567 KFCVRZQQIADGHB-UHFFFAOYSA-N 253.346 -0.564 30 50 CBEA C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@H](O)[C@]1(C)[C@@]2(O)[C@H]2O[C@H]2[C@]12CO2 4098201 CCAZWUJBLXKBAY-ULZPOIKGSA-N 294.303 -0.618 30 50 CBEA biogenic,in-vitro C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(C#N)nc1)C(=O)O 159544021 VOAASDWCTUBSOZ-HZGVNTEJSA-N 285.281 -0.934 30 50 CBEA CCN(C)C(=O)[C@H](C)NC(=O)[C@@]1(C#N)CCNC1 591640984 PBVMCZGUUQWUKY-JOYOIKCWSA-N 252.318 -0.527 30 50 CBEA CC#CC(=O)NC1CN([C@@H]2CCCN(CC)C2=O)C1 1875365837 QIUGOCPQAZFQAA-GFCCVEGCSA-N 263.341 -0.179 30 50 CBEA CCCCCCCCNC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO 232311690 ZRRNJJURLBXWLL-XDQVBPFNSA-N 293.404 -0.628 30 50 CBEA C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 15261411 FUTHBNRZCFKVQZ-YUMQZZPRSA-N 290.341 -0.333 30 50 CBEA endogenous,in-man C/N=C(/O)NCC(=O)N1CCN[C@@H](c2ccncc2)C1 330389090 DLCGSOMHCYHBOJ-LLVKDONJSA-N 277.328 -0.312 30 50 CBEA O=C(C[C@@H]1CCS(=O)(=O)C1)ON1C(=O)CCC1=O 334160499 FYWILQMMAPXJSC-ZETCQYMHSA-N 275.282 -0.582 30 50 CBEA CN1CCN(c2ncc([N+](=O)[O-])cc2C#N)C[C@H]1CO 585134838 LPEXZVYYAOMQFG-NSHDSACASA-N 277.284 -0.026 30 50 CBEA C=CC(=O)C[C@@]1(C(=O)OC)NC(=S)NC(=O)[C@H]1C#N 6385048 QQXFBSRDTWNVAA-RDDDGLTNSA-N 281.293 -0.813 30 50 CBEA N#CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 13569398 ODGJCJVWVAXUIH-UHFFFAOYSA-N 258.237 -0.670 30 50 CBEA C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C\N)C[C@H]12 9231982 ZSKVGTPCRGIANV-BHNWBGBOSA-N 299.352 -0.386 30 50 CBEA C=C[C@](C)(O)CC(=O)N1CCN(C(=O)[C@@H](C)O)CC1 242191288 XEJYKXCZSJTIKG-MFKMUULPSA-N 270.329 -0.635 30 50 CBEA N#Cc1cccc(S(=O)(=O)N[C@H]2COCC[C@@H]2O)c1 710936330 LMHXZWXUHWOYGG-RYUDHWBXSA-N 282.321 -0.014 30 50 CBEA N#Cc1c[nH]c(=O)n(CCCN2CCOC2=O)c1=O 842614903 JFVCNSSMIYSXMG-UHFFFAOYSA-N 264.241 -0.749 30 50 CBEA Cn1nncc1/C(O)=N/[C@H](CO)CN1CCCCC1 328591621 ALPYFTIDEHDWEW-JTQLQIEISA-N 267.333 -0.034 30 50 CBEA O=C(O[C@H]1[C@@H](O)O[C@H]2OCC[C@H]21)ON1C(=O)CCC1=O 613819964 XRYPOMXDRDAANI-VCDKAQMESA-N 287.224 -0.717 30 50 CBEA CN1CC(=O)OB(c2c(F)cccc2F)OC(=O)C1 170177500 KARAINNDHRWYTL-UHFFFAOYSA-N 269.012 -0.308 30 50 CBEA CN1C[C@@H](CNC(=O)c2ccc(C#N)nc2)OCC1=O 221450379 NTNJPUZPOQMYRI-LLVKDONJSA-N 274.280 -0.460 30 50 CBEA CN(CC(=O)Nc1[nH]cnc1C#N)[C@H]1CCS(=O)(=O)C1 1940195071 BWLHTDZTPPBICE-QMMMGPOBSA-N 297.340 -0.661 30 50 CBEA CO[C@H]1C[C@@H](CO)N(CCC(=O)N(C)CCC#N)C1 344711304 DDIRMFAFPIJASU-RYUDHWBXSA-N 269.345 -0.170 30 50 CBEA CC#CC(=O)N[C@H]1C[C@H]2CN(C(C)C)CCN2C1=O 1875366320 AAUQNCPJOHBEGE-RYUDHWBXSA-N 263.341 -0.181 30 50 CBEA CN1C[C@H](NC(=O)c2ccc(C#N)nc2)C[C@H]1CO 65525809 RMHSMZBWHZZZGT-NEPJUHHUSA-N 260.297 -0.252 30 50 CBEA CC#CCNC(=O)CC(O)CC(=O)NCC#CC 253417936 AKMXWCRRIKJMHG-UHFFFAOYSA-N 250.298 -0.594 30 50 CBEA CN(CCC#N)C(=O)c1ccc(S(N)(=O)=O)o1 1320949952 QQLPNCFZTRGYSO-UHFFFAOYSA-N 257.271 -0.087 30 50 CBEA N#Cc1ccc(NC(=O)C(=O)O)cc1NC(=O)C(=O)O 71772785 CSBVWSAEXAZWEL-UHFFFAOYSA-N 277.192 -0.396 30 50 CBEA C#CCCC1(CCC(=O)NCCN2CCNC(=O)C2)N=N1 952883946 ZWWISHHMNZNWOB-UHFFFAOYSA-N 291.355 -0.110 30 50 CBEA C=CCN1C(=O)C[C@@H](N2CCN(CC)CC2)C1=O 101130816 AGKFGCLHJGLTHA-LLVKDONJSA-N 251.330 -0.063 30 50 CBEA CCN(CCC#N)C(=O)CN1C[C@@H](OC)C[C@H]1C(N)=O 344568165 MXSOTQDZFPQXJR-QWRGUYRKSA-N 282.344 -0.677 30 50 CBEA O=C1C(=CNC(CO)(CO)CO)C(=O)c2ccccc21 18193588 JSIRPBDJKKQPJQ-UHFFFAOYSA-N 277.276 -0.745 30 50 CBEA N#Cc1ccc(C(=O)N2CCN(CCO)C[C@@H](O)C2)cn1 97713444 VTPRKWTVGJTLRT-CYBMUJFWSA-N 290.323 -0.936 30 50 CBEA N/C(=N\N=C\c1ccc(O)cc1O)c1nonc1N 4182571 CZIKIYFVQAIRSQ-YIXHJXPBSA-N 262.229 -0.198 30 50 CBEA Cn1nnc([C@H]2CN(c3nccnc3C#N)CCO2)n1 2356140032 QREDFWIRMOFTSF-SECBINFHSA-N 272.272 -0.550 30 50 CBEA N#Cc1cnc(N2CCC[C@@H](S(N)(=O)=O)C2)cn1 408308721 JPZPLBCYFQPHPB-SECBINFHSA-N 267.314 -0.394 30 50 CBEA COCCOCCOCCOCCOS(C)(=O)=O 34361523 GXMYCEJMFZMVSC-UHFFFAOYSA-N 286.346 -0.341 30 50 CBEA CCN1CCN(/C(O)=N/C[C@@H](C)N2CCOCC2)CC1=O 329698820 YYCKOJXFRBGDIX-GFCCVEGCSA-N 298.387 -0.215 30 50 CBEA Cc1ccc(S(=O)(=O)N=C2NCN(CCO)CN2)cc1 19330358 VIQJVDNDRMHRRU-UHFFFAOYSA-N 298.368 -0.558 30 50 CBEA O=C(NC[C@H]1CS(=O)(=O)c2ccccc2O1)[C@@H]1CO1 1875372355 DLPOLGGLFTUWEW-WPRPVWTQSA-N 283.305 -0.264 30 50 CBEA O=[N+]([O-])c1ccc(O)c(/C=N/C(CO)(CO)CO)c1 25662987 DIQYZRWWCCNMRO-UUILKARUSA-N 270.241 -0.565 30 50 CBEA Cc1nnccc1N=C(O)N1CCN(C(=O)[C@@H](C)O)CC1 330125016 LRKBDMRHIYUBRS-SNVBAGLBSA-N 293.327 -0.144 30 50 CBEA CNS(=O)(=O)c1cccc(/C(O)=N/[C@@H]2CNC(=O)C2)c1 330742877 SWQTYQHFTZMTNQ-VIFPVBQESA-N 297.336 -0.212 30 50 CBEA COC(=O)[C@@H]1C(=O)/C(=C/NCCO)C(=O)CC1(C)C 100281846 XAQTWBBODTXFQF-JARNTUPDSA-N 269.297 -0.191 30 50 CBEA CN1C[C@H](/N=C(/O)Nc2nccn(C)c2=O)CC1=O 329420201 HFOOJNQWBNTCCK-SSDOTTSWSA-N 265.273 -0.663 30 50 CBEA Cc1c(/N=C/N2CCOCC2)c(=O)n(C)c(=O)n1C 2891106 MMEJZMZZWDEZMZ-MDWZMJQESA-N 266.301 -0.616 30 50 CBEA N#Cc1ccccc1OCC(=O)N1C[C@H](O)C[C@H]1CO 370325462 LBVIUNLMCUNPBB-NWDGAFQWSA-N 276.292 -0.109 30 50 CBEA N#Cc1ccccc1S(=O)(=O)N[C@H]1COC[C@@H]1O 323132731 SRSXUJGOFNONJV-UWVGGRQHSA-N 268.294 -0.404 30 50 CBEA CC#CC(=O)N[C@H]1CCN(CCN2CCOCC2)C1 801157331 DDSZOIOUGJKMBP-ZDUSSCGKSA-N 265.357 -0.468 30 50 CBEA N#Cc1ccc(OC2CN(S(N)(=O)=O)C2)cc1 160584329 PJHHGRZNKLWLOE-UHFFFAOYSA-N 253.283 -0.175 30 50 CBEA O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CO 1482118 UIDWQGRXEVDFCA-XCVCLJGOSA-N 268.185 -0.264 30 50 CBEA in-man CN(O)C(=O)CNC(=O)[C@@H](O)Cc1ccccc1 1875278490 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65393763 KKLLEILZWBZGHW-SNVBAGLBSA-N 269.370 -0.452 30 50 CBEA O=C(O)CN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O 71772495 HJEFKHYFXUEVLT-QDEBKDIKSA-N 296.195 -0.130 30 50 CBEA CCN1CCO[C@H](CN2CCN(C(=O)CC#N)CC2)C1 373475150 JWODNNAVEVSCOC-ZDUSSCGKSA-N 280.372 -0.235 30 50 CBEA CN1CC(=O)OB(c2cncc3ccccc23)OC(=O)C1 1501013812 MYWCDPRZULOXKD-UHFFFAOYSA-N 284.080 -0.038 30 50 CBEA C#CCCNC(=O)c1cn([C@H]2CCN(C(=O)C=C)C2)nn1 1875389541 RZVHRSLOJICOPM-NSHDSACASA-N 287.323 -0.009 30 50 CBEA C[C@@H](C#N)NC(=O)CS[C@@H]1CCS(=O)(=O)C1 701319106 OWWTVPLETCMFAX-JGVFFNPUSA-N 262.356 -0.065 30 50 CBEA N#C[C@@H]1CC[C@H](S(=O)(=O)NC2[C@H]3CNC[C@H]2COC3)C1 1875356253 MEWXCBOTZMEXNU-RHYQMDGZSA-N 299.396 -0.168 30 50 CBEA CNC(=O)C[C@]1(O)CCCN(C(=O)C#CC2CC2)C1 818488949 WWUQLUMXAHWKOG-CQSZACIVSA-N 264.325 -0.111 30 50 CBEA O=C1COCCN1C/C(O)=N/[C@H]1CCCS(=O)(=O)C1 329861189 QCAMZILPXIJNHL-VIFPVBQESA-N 290.341 -0.621 30 50 CBEA C=C(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]41C 101103469 PIMZUZSSNYHVCU-KBLUICEQSA-N 292.287 -0.062 30 50 CBEA C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@@H]2O[C@@H]2[C@H](O)[C@@H]1C 2332924349 VMVZSSPAEPTVQK-NDEBTJJXSA-N 278.304 -0.034 30 50 CBEA C(Oc1nc(OC[C@H]2CO2)nc(OC[C@H]2CO2)n1)[C@H]1CO1 1689497 BLPURQSRCDKZNX-IWSPIJDZSA-N 297.267 -0.796 30 50 CBEA Cn1nncc1/C(O)=N/[C@@H](CO)CN1CCCCC1 328591622 ALPYFTIDEHDWEW-SNVBAGLBSA-N 267.333 -0.034 30 50 CBEA Cc1nc(C#N)c(N2CCN(S(C)(=O)=O)CC2)o1 170623802 AMEBJQPHZKLEFD-UHFFFAOYSA-N 270.314 -0.064 30 50 CBEA Nc1ccc[n+](CC(=O)N=C2C=CC(=[N+]([O-])O)C=C2)c1 409415869 NSDIUYYTWGYIQI-UHFFFAOYSA-N 273.272 -0.010 30 50 CBEA CCOC(=O)Cc1csc(C(=NO)C(N)=O)n1 252510831 CARHDQKBLXPAHZ-UHFFFAOYSA-N 257.271 -0.088 30 50 CBEA C#CCN1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)CC1 253397201 PHJOZNNMZYTAGK-GFCCVEGCSA-N 284.385 -0.427 30 50 CBEA Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@@]13C[C@@H]1O[C@H]1C[C@]53[C@H]42 254761166 RKBOUMTZDCRIEY-FIADVPLSSA-N 285.303 -0.503 30 50 CBEA C[C@H]1C(=O)NCCN1CC(=O)NCc1cccc(C#N)c1 330620905 LFMXAEZOCWITJM-NSHDSACASA-N 286.335 -0.005 30 50 CBEA C=CCN(CC(=O)O)S(=O)(=O)N(C)C1CCOCC1 737534550 RGZRCAHQENREND-UHFFFAOYSA-N 292.357 -0.085 30 50 CBEA C[C@H](O)C(=O)N1CCN(c2cccc(C#N)n2)CC1 195547637 OIUBYRQQGSTUTR-JTQLQIEISA-N 260.297 -0.017 30 50 CBEA N#Cc1c[nH]c(C(=O)NCCN2CCC[C@H](C(N)=O)C2)c1 426387112 ONYNLYVCVUWOCT-NSHDSACASA-N 289.339 -0.187 30 50 CBEA C/C(O)=N/C[C@@H]1CN(S(=O)(=O)C2COC2)CCO1 330227505 UZQSVXQEPZLPDP-SECBINFHSA-N 278.330 -0.608 30 50 CBEA Cc1c(C#N)cccc1NC(=O)NCC(O)(CO)CO 1775991190 IGXMQEDKLYRENF-UHFFFAOYSA-N 279.296 -0.296 30 50 CBEA C#CCOCCOCCOCCOCCOCCN 214946160 BLBTXXAWMPTQOK-UHFFFAOYSA-N 275.345 -0.339 30 50 CBEA C=C(C)CN(CC)C(=O)CN1CCC([C@H](O)C(N)=O)CC1 299753010 WMHCIEDPCRRYFV-AWEZNQCLSA-N 297.399 -0.031 30 50 CBEA Cn1cc(B2OC(C)(C)C(C)(C)O2)c(=O)n(C)c1=O 169835898 SZPDXKPAWVDDPF-UHFFFAOYSA-N 266.106 -0.617 30 50 CBEA in-vitro C#C[C@]1(O)[C@H](CO)O[C@H](n2nnc3ccccc32)[C@@H]1O 253470550 GEVKQQSLRZADLG-CYDGBPFRSA-N 275.264 -0.954 30 50 CBEA Cc1cc(=N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)[nH]c(C)c1C#N 2356158054 BRNCWPFKEMRMOS-OIMNJJJWSA-N 275.308 -0.069 30 50 CBEA CN1CCN([C@H]2CN(c3ncccc3C#N)C[C@@H]2O)CC1 670440799 PYQOLEZFLOPNQY-KBPBESRZSA-N 287.367 -0.250 30 50 CBEA N#C[C@H]1CC[C@@H](S(=O)(=O)NC2[C@H]3CNC[C@H]2COC3)C1 1875356251 MEWXCBOTZMEXNU-FIQHERPVSA-N 299.396 -0.168 30 50 CBEA C[C@H](O)[C@H](NS(=O)(=O)c1ccsc1C#N)C(=O)O 593250756 BAQBEHRQAKCZFW-XNCJUZBTSA-N 290.322 -0.268 30 50 CBEA COCCN(C)S(=O)(=O)NN=C(O)c1ccccn1 328596080 RHQGAXCITKQHQW-UHFFFAOYSA-N 288.329 -0.286 30 50 CBEA C[C@@H](C(=O)N1CCCn2nc(C#N)cc2C1)n1cnnn1 584900748 LRRDPJRPUIVLCM-VIFPVBQESA-N 286.299 -0.265 30 50 CBEA C=C[C@H](CO)NC(=O)CCn1cnc2c(N)ncnc21 1328840807 KSXPXVKKXKFKJA-MRVPVSSYSA-N 276.300 -0.538 30 50 CBEA O=C(Cn1cc(C(=O)NO)nn1)NCc1ccccc1 1875358882 MKRHUHSIJGVMMU-UHFFFAOYSA-N 275.268 -0.287 30 50 CBEA O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O 27991010 IUOMATKBBPCLFR-TUAOUCFPSA-N 261.233 -0.283 30 50 CBEA in-vivo Cn1cccc(N=C(O)N2CCN(CCO)CC2)c1=O 331072510 JNDQHEZFGVQEFS-UHFFFAOYSA-N 280.328 -0.459 30 50 CBEA C=CCO[C@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12 95495873 VDYKNTOTGMSBHC-ZKKRXERASA-N 260.286 -0.213 30 50 CBEA C=C1[C@@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O 5767543 ZACLXWTWERGCLX-MDUHGFIHSA-N 280.320 -0.051 30 50 CBEA CC#CC(=O)NC1CN([C@H]2CCCN(CC)C2=O)C1 1875365838 QIUGOCPQAZFQAA-LBPRGKRZSA-N 263.341 -0.179 30 50 CBEA O=C(O)C[C@H](NC=C1C(=O)CCCC1=O)C(=O)O 19639050 MVCZOJHWMPOIJG-ZETCQYMHSA-N 255.226 -0.290 30 50 CBEA biogenic C=CCN1C[C@H](C(=O)NCCCN2CCOCC2)CC1=O 820474801 HRSAHAXKLQKWRS-CYBMUJFWSA-N 295.383 -0.141 30 50 CBEA N#CCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O 13680986 YEMBMZOXKFOHGD-UHFFFAOYSA-N 272.264 -0.280 30 50 CBEA CO[C@@H]1O[C@H](CO)[C@H]2O[C@H]2[C@@H]1NC(=O)c1ccccc1 25662846 QOYNSNRHNZGYCP-GHMOJZLGSA-N 279.292 -0.084 30 50 CBEA N#C[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 97975807 ZKSZEJFBGODIJW-GUDWOMEESA-N 295.291 -0.932 30 50 CBEA endogenous,in-man CN(C)C(=O)[C@H]1CCC[N+]12CCS(=O)(=O)CC2 1775988964 VLPFQAANEJLEIG-SNVBAGLBSA-N 261.367 -0.518 30 50 CBEA Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC=O 25756833 HBSKNCZQXXFHLA-UHFFFAOYSA-N 287.073 -0.615 30 50 CBEA CO[C@@H]1C[C@@H](CO)N(CCC(=O)N(C)CCC#N)C1 344711303 DDIRMFAFPIJASU-NWDGAFQWSA-N 269.345 -0.170 30 50 CBEA C#CCN(C)C/C=C/C(=O)N1CCC[C@@H](C(N)=O)C1 1875387573 OFZZDGJOORNCEF-HOSRBBHYSA-N 263.341 -0.169 30 50 CBEA C=CCn1c(=O)c2c(nc3n2CC(C)=NN3C)n(C)c1=O 10334955 VIDLJRSKZCZGEC-UHFFFAOYSA-N 288.311 -0.092 30 50 CBEA C=CCn1cc(C(=O)N[C@H]2CCO[C@H]2C(=O)O)nn1 659173301 UUUIPHWEYAAILN-IONNQARKSA-N 266.257 -0.564 30 50 CBEA COCCN1CNC(=NS(=O)(=O)c2ccccc2)NC1 19959204 YDUXRVYWVPMZRW-UHFFFAOYSA-N 298.368 -0.213 30 50 CBEA CNS(=O)(=O)c1cccc(/C(O)=N/[C@H]2CNC(=O)C2)c1 330742876 SWQTYQHFTZMTNQ-SECBINFHSA-N 297.336 -0.212 30 50 CBEA COC(=O)C/C=N/NC1=NC(=O)/C(=C\C(=O)O)S1 38185705 CWZOQHRJEBPZED-RUQOPNIZSA-N 271.254 -0.277 30 50 CBEA N#Cc1cc(NC(=O)C(=O)O)ccc1NC(=O)C(=O)O 71772795 FGUGBIDOXZHDLK-UHFFFAOYSA-N 277.192 -0.396 30 50 CBEA C/N=C(/O)NCC(=O)N(CC1CC1)C[C@H]1CN(C)CCO1 328655795 YRVIFKIWGJJSED-GFCCVEGCSA-N 298.387 -0.311 30 50 CBEA Cn1nnnc1SCC(=O)/N=C1\NC(=O)CS1 17016962 GAWHCWIPWYYLKV-UHFFFAOYSA-N 272.315 -0.952 30 50 CBEA CNC(=NCc1cccc(S(=O)(=O)NC)c1)NC 170610577 CDOCMZSRZKACIW-UHFFFAOYSA-N 270.358 -0.111 30 50 CBEA Nc1n[nH]c(NC(=S)N[C@H]2CC[S@@+](=O)(O)C2)n1 409415695 YLAFCEFZOBTUTN-BYPYZUCNSA-P 277.355 -0.582 30 50 CBEA Cc1cc(=N[C@H]2C[C@H]3C(=O)NCC(=O)N3C2)[nH]c(C)c1C#N 2356140774 PPXHCLIBQSYRLX-JQWIXIFHSA-N 299.334 -0.497 30 50 CBEA C#CCOC[C@@H](O)CN1CCN(C(=O)OCC)CC1 20707059 OMQUYUOZIRCRAQ-LBPRGKRZSA-N 270.329 -0.229 30 50 CBEA COC(=O)c1cccc(B2OC(=O)CN(C)CC(=O)O2)c1 170161407 CXKQXSCYYBJVTQ-UHFFFAOYSA-N 291.068 -0.800 30 50 CBEA C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 20486199 KDGKDZBSSVIFEM-SNVBAGLBSA-N 275.374 -0.193 30 50 CBEA CN1CC(=O)OB(c2ccc3ccccc3n2)OC(=O)C1 170164723 VTDWOMGSYIDTGC-UHFFFAOYSA-N 284.080 -0.038 30 50 CBEA N#Cc1c[nH]c(=N[C@H]2COC[C@@H]2N2CCCC2)nc1N 584891738 USCNBOCQKWVCKS-QWRGUYRKSA-N 274.328 -0.373 30 50 CBEA CCC(COS(C)(=O)=O)COS(C)(=O)=O 1603660 PINZPBHJCPSYTN-UHFFFAOYSA-N 260.333 -0.035 30 50 CBEA O=C(O)C[C@@H](NC=C1C(=O)CCCC1=O)C(=O)O 19639046 MVCZOJHWMPOIJG-SSDOTTSWSA-N 255.226 -0.290 30 50 CBEA biogenic [N-]=[N+]=NCCOCCOCC(=O)ON1C(=O)CCC1=O 219026561 AKYVOJUTSASQJO-UHFFFAOYSA-N 286.244 -0.063 30 50 CBEA in-vitro O=C1CCC(=O)N1CC/N=C(/O)N1CCC[C@H](CO)C1 330770120 AXWIAPZKAOEWLZ-JTQLQIEISA-N 283.328 -0.246 30 50 CBEA N#Cc1cc([N+](=O)[O-])cnc1N(CCO)CCO 19790630 ZWSRNRUWEOYPQO-UHFFFAOYSA-N 252.230 -0.348 30 50 CBEA C=CCSCC(=O)N1CCN2CCNC(=O)[C@@H]2C1 65393762 KKLLEILZWBZGHW-JTQLQIEISA-N 269.370 -0.452 30 50 CBEA Cn1cc(C#N)cc1C(=O)NCCN1CCOCC1 177607242 VDWCCGRDEIHJEG-UHFFFAOYSA-N 262.313 -0.041 30 50 CBEA COc1ccc(S(=O)(=O)N=C(N)N)cc1OC 20856922 VTYVJIPIQRYBHB-UHFFFAOYSA-N 259.287 -0.334 30 50 CBEA C=CCNS(=O)(=O)c1nnc(NC(C)=O)s1 36182515 ZWGVAGPEYDIGCJ-UHFFFAOYSA-N 262.316 -0.039 30 50 CBEA CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O 5457778 LINOMUASTDIRTM-QGRHZQQGSA-N 296.319 -0.838 30 50 CBEA biogenic,in-vitro C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 20486202 KDGKDZBSSVIFEM-JTQLQIEISA-N 275.374 -0.193 30 50 CBEA CC(C)(/C(O)=N/CCc1nc(=O)o[nH]1)N1CCOCC1 328695097 SVLNITAWKRXMAF-UHFFFAOYSA-N 284.316 -0.027 30 50 CBEA CC(=O)N1CCC[C@H](N=c2nc(N)c(C#N)c[nH]2)C1 584888913 UOATVJXADMZWNE-JTQLQIEISA-N 260.301 -0.225 30 50 CBEA C#CC(C)(C)OC[C@@H](O)CN1CCN(CCO)CC1 22916842 XEKQXDDELLPHAQ-ZDUSSCGKSA-N 270.373 -0.614 30 50 CBEA CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1 100312198 OOAVPCKFZZJXSA-UHFFFAOYSA-N 271.313 -0.866 30 50 CBEA CCN(C)C(=O)[C@H](C)NC(=O)[C@]1(C#N)CCNC1 591640982 PBVMCZGUUQWUKY-CABZTGNLSA-N 252.318 -0.527 30 50 CBEA N#Cc1cc2n(n1)CCN(CC(=O)NC[C@@H]1CCCO1)C2 670445446 AGVGOLOZFPWSFW-ZDUSSCGKSA-N 289.339 -0.134 30 50 CBEA CCOC(=O)c1nc2c([n+]([O-])c1N)COC(C)(C)/C2=N\O 2112154 XIQSKHAPZVCGHA-DHDCSXOGSA-N 296.283 -0.039 30 50 CBEA biogenic C#C[C@H](NC(=O)NCCS(=O)(=O)NC)C(C)C 225594271 KXFIQTIYUJALTB-VIFPVBQESA-N 261.347 -0.507 30 50 CBEA N#Cc1ccc(S(=O)(=O)NC2CNC2)c(F)c1 237715678 PPTZZTVJXSVMMU-UHFFFAOYSA-N 255.274 -0.053 30 50 CBEA CCC(=O)C[C@]1(C(=O)OC)NC(=S)NC(=O)[C@@H]1C#N 5757898 LDPNREIJUGIJMN-CPCISQLKSA-N 283.309 -0.589 30 50 CBEA C=CCN1CCC[C@H]1C(=O)N1CCCNC(=O)C1 584887998 MDKBLXSUKYWXCX-NSHDSACASA-N 251.330 -0.015 30 50 CBEA C=CCNC(=O)CCN1CCN(c2nccnc2O)CC1 253537028 UJWJYNMQIXFNTJ-UHFFFAOYSA-N 291.355 -0.004 30 50 CBEA CN1CC(=O)OB(c2cccnc2Cl)OC(=O)C1 170164894 CSIWUWHLAAKYOM-UHFFFAOYSA-N 268.465 -0.538 30 50 CBEA CC(C)N1C(=O)C[C@@H](/N=C(/O)Cn2ncn(C)c2=O)C1=O 329075585 AMDGOCGRVREWGM-MRVPVSSYSA-N 295.299 -0.926 30 50 CBEA C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@@H]2O[C@@H]2[C@@H](O)[C@@H]1C 2332924347 VMVZSSPAEPTVQK-COXGYODLSA-N 278.304 -0.034 30 50 CBEA N/C(=N/[N+](=O)[O-])N1CCN(C(=O)c2ccccn2)CC1 15919483 PWDCNPQGLVVIAJ-UHFFFAOYSA-N 278.272 -0.654 30 50 CBEA COC(=O)c1ccc(C(=O)N2CC(O)(CC#N)C2)[nH]1 331574180 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O=C1COCCN1C/C(O)=N/[C@@H]1CCCS(=O)(=O)C1 329861188 QCAMZILPXIJNHL-SECBINFHSA-N 290.341 -0.621 30 50 CBEA O=C1C[C@H](/N=C(/O)Cn2cccnc2=O)CN1C1CC1 330173653 YQHRIAUAEWLLCR-VIFPVBQESA-N 276.296 -0.037 30 50 CBEA CN(C)CCN(C)CCCNCCCNC(=O)/C=N/O 575442862 HAGASSMMUREROQ-FOWTUZBSSA-N 287.408 -0.574 30 50 CBEA CC#CCCN1CC(=O)N(Cc2nnc(O)n2C)C1=O 1875307655 IETKYJQYYXCVKA-UHFFFAOYSA-N 277.284 -0.302 30 50 CBEA O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O 39222 PFYXSUNOLOJMDX-UHFFFAOYSA-N 256.170 -0.732 30 50 CBEA biogenic,in-vitro CC(=O)N1CCO[C@H](CNC(=O)c2ccc(C#N)nc2)C1 299755614 BXWXTVZZOTXNIE-CYBMUJFWSA-N 288.307 -0.070 30 50 CBEA Cn1cc(N2C[C@H](N=c3cc[nH]c(C#N)n3)CC2=O)cn1 1615587115 JCHKMGJROWKJAH-SECBINFHSA-N 283.295 -0.279 30 50 CBEA CC#CCN(C)C(=O)CN1CCCC[C@@H](O)C1=O 644490879 SKDPZPKRSFHGBM-LLVKDONJSA-N 252.314 -0.159 30 50 CBEA COCC#CC(=O)N[C@H]1COC[C@H]1Oc1cnn(C)c1 952891076 VONWFXIERWDTFV-NWDGAFQWSA-N 279.296 -0.668 30 50 CBEA CS(=O)(=O)N[C@H]1CCN(c2cnc(C#N)cn2)C1 408309658 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C/N=C(/O)NCC(=O)N1CCC[C@@H](Cn2ccnn2)C1 330509324 PGSSOEQFZRDDGV-SNVBAGLBSA-N 280.332 -0.350 30 50 CBEA C=CCN1CCC[C@H]1C(=O)NCc1nc(N)n[nH]1 820478089 WOOKSYJDIFIJSA-QMMMGPOBSA-N 250.306 -0.347 30 50 CBEA C#CCCNC(=O)c1cn([C@@H]2CCN(C(=O)C=C)C2)nn1 1875389540 RZVHRSLOJICOPM-LLVKDONJSA-N 287.323 -0.009 30 50 CBEA CN(C/C(O)=N/C1CC1)C(=O)[C@H]1COCCN1C 328959042 OSTJADWYMKZBSK-SNVBAGLBSA-N 255.318 -0.106 30 50 CBEA CN1CC(=O)OB(c2ccc(C#N)s2)OC(=O)C1 170175473 JDWXAUAKQKIFQF-UHFFFAOYSA-N 264.071 -0.653 30 50 CBEA COc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1OC 170177036 ZOFITLKPVZEWMX-UHFFFAOYSA-N 293.084 -0.569 30 50 CBEA CC(=O)C1=CC=C(B2OC(=O)CN(C)CC(=O)O2)C1 257373223 RJFYIWQMEQXYQD-UHFFFAOYSA-N 263.058 -0.109 30 50 CBEA CN(C)[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H]1O 601416474 VHOJBKICCNDDAU-STQMWFEESA-N 295.364 -0.146 30 50 CBEA O=C(CCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O 2384674 PVGATNRYUYNBHO-UHFFFAOYSA-N 280.236 -0.701 30 50 CBEA in-vitro O=C(NCCS(=O)(=O)N1CCc2ccccc21)[C@@H]1CO1 1875382521 FCUAPHLATBGIKJ-LBPRGKRZSA-N 296.348 -0.106 30 50 CBEA C=C[C@H](C)[C@@H](NCc1nc(N)nc(N(C)C)n1)C(=O)OC 583650792 BGLYLTDGZVTAGG-WCBMZHEXSA-N 294.359 -0.027 30 50 CBEA CN(C)C(=O)[C@H]1CN(c2nccnc2C#N)CCO1 670452507 XEGKJLVQOTZELB-SNVBAGLBSA-N 261.285 -0.358 30 50 CBEA C#CCNC(=O)CN1CCN(C(=O)c2c[nH]cc2C)CC1 491556351 XGTSLUQKWJWZEI-UHFFFAOYSA-N 288.351 -0.170 30 50 CBEA CN1CC(=O)OB(/C=C/Br)OC(=O)C1 170162440 ALXOFLXCBIRRRC-NSCUHMNNSA-N 261.868 -0.046 30 50 CBEA CC#CC(=O)N1C[C@@H](NC(=O)NCC)[C@H](OC)C1 1875365879 VSRMCZJMFBIYRB-NXEZZACHSA-N 253.302 -0.445 30 50 CBEA COC[C@]1(C(N)=O)CCCN1C(=O)C#CC1CC1 818519317 JSTATVVZXKCZCK-ZDUSSCGKSA-N 250.298 -0.107 30 50 CBEA C[C@H](C(=O)N1CCOCCN1)n1cnc(C#N)n1 597706379 UTWAXSVUIRZFAU-MRVPVSSYSA-N 250.262 -0.926 30 50 CBEA CNC(=O)[C@@H]1CC(=O)N(C2CN(c3ccncc3C#N)C2)C1 888098697 JYYJPYPRJJTKJT-SNVBAGLBSA-N 299.334 -0.264 30 50 CBEA CC#CC(=O)NC[C@H]1CCC[C@@H]1NS(C)(=O)=O 283376251 ZMUVSCRTGCYBSZ-ZJUUUORDSA-N 258.343 -0.156 30 50 CBEA CN(C)S(=O)(=O)N1CCN(c2cc(C#N)cnn2)CC1 596075622 KVHJUFFASVBOLL-UHFFFAOYSA-N 296.356 -0.723 30 50 CBEA N#CC1(NC(=O)CN2C[C@@H](O)C[C@H]2CO)CCCCC1 186537776 YVYMPFYYGUJFTK-RYUDHWBXSA-N 281.356 -0.243 30 50 CBEA CN(C)C[C@]1(CO)CCCN(c2nc(=N)c(C#N)c[nH]2)C1 670455647 OWVFTXCGRADPIZ-CQSZACIVSA-N 290.371 -0.099 30 50 CBEA COCCS(=O)(=O)NC(=O)c1cc(C#N)cn1C 170656461 IMDUSLWSBXLSIS-UHFFFAOYSA-N 271.298 -0.397 30 50 CBEA Cn1c(O)ncc(/C(O)=N/[C@@H]2[C@H]3COC[C@H]32)c1=O 330110595 QOXPTHXREMMUSU-JIGDXULJSA-N 251.242 -0.565 30 50 CBEA N#Cc1c[nH]c(C(=O)N2CCN(Cc3nc[nH]n3)CC2)c1 426379984 WWTCOMMHJWKOBA-UHFFFAOYSA-N 285.311 -0.038 30 50 CBEA C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=NNc1ccccc1[N+](=O)[O-] 1501058315 WBEGFALJHNFNFY-VJRRCQHZSA-N 299.283 -0.544 30 50 CBEA CN1CC(=O)OB(c2ccc(F)cc2)OC(=O)C1 169950209 VRWBUFHGNOFGKX-UHFFFAOYSA-N 251.022 -0.447 30 50 CBEA COc1ccccc1B1OC(=O)CN(C)CC(=O)O1 169810140 FSOPQDDYDUVKIC-UHFFFAOYSA-N 263.058 -0.578 30 50 CBEA in-vitro C#C[C@@H](CO)Nc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-] 521395138 OMJROCDZAGCJDI-QMMMGPOBSA-N 299.308 -0.091 30 50 CBEA COC(=O)[C@@H]1C(=O)/C(=C\NCCO)C(=O)CC1(C)C 100281845 XAQTWBBODTXFQF-DMEOUFDRSA-N 269.297 -0.191 30 50 CBEA biogenic C=CCNC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 10324666 FULLULJLIWZJQZ-UHFFFAOYSA-N 275.374 -0.193 30 50 CBEA C#C[C@H](COC)NC(=O)CN(C)c1ncnc2[nH]cnc12 521393967 OACPDPLDKYKJEH-SECBINFHSA-N 288.311 -0.447 30 50 CBEA Cn1nnc([C@@H]2CN(c3nccnc3C#N)CCO2)n1 2356140033 QREDFWIRMOFTSF-VIFPVBQESA-N 272.272 -0.550 30 50 CBEA OC1=NCCN(CC/N=C(/O)N2CCOCC2)C1 329312171 RJEAZJVUBXDPIG-UHFFFAOYSA-N 256.306 -0.495 30 50 CBEA Cn1cc(N2C[C@@H](N=c3cc[nH]c(C#N)n3)CC2=O)cn1 1615587122 JCHKMGJROWKJAH-VIFPVBQESA-N 283.295 -0.279 30 50 CBEA C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C 4098166 PIMZUZSSNYHVCU-YKWPQBAZSA-N 292.287 -0.062 30 50 CBEA in-vivo CN(CCO)C[C@@H]1CN(c2cccc(C#N)n2)C[C@@H]1CO 91746033 FJKKVFNGNZNJCL-CHWSQXEVSA-N 290.367 -0.078 30 50 CBEA CO[C@@H]1O[C@@H](CO)[C@H]2O[C@H]2[C@@H]1NC(=O)c1ccccc1 25662837 QOYNSNRHNZGYCP-BYNIDDHOSA-N 279.292 -0.084 30 50 CBEA C=C(C)C(C)(C)C(=O)N1CCN2C(=O)CNC(=O)[C@@H]2C1 65491140 AFWHLYTWBBOMCA-JTQLQIEISA-N 279.340 -0.242 30 50 CBEA C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O 34086605 IKKXOSBHLYMWAE-QRPMWFLTSA-N 293.258 -0.808 30 50 CBEA in-vivo N#Cc1cc(N2CC[C@H](S(N)(=O)=O)C2)ccn1 408106215 RZESDEIIIXAPFP-JTQLQIEISA-N 252.299 -0.180 30 50 CBEA CO[C@@H]1CCCCN(CC(=O)NCC#CCO)C1=O 886078231 QCVXHYXDTBQMDP-LLVKDONJSA-N 268.313 -0.874 30 50 CBEA N#Cc1c[nH]c(N2C[C@@H](O)[C@H](Cc3cnccn3)C2)nc1=N 1704358728 QZXWJABSEAYKLZ-BXKDBHETSA-N 297.322 -0.409 30 50 CBEA O=C(O[C@H]1CO[C@H]2OCC[C@H]12)ON1C(=O)CCC1=O 149238647 VCFNCYVHQSHFRH-MATHAZKKSA-N 271.225 -0.035 30 50 CBEA NS(=O)(=O)CCN/C=C1/C(=O)Oc2ccccc2C1=O 828327490 WZBLHSNRBCMDPW-VQHVLOKHSA-N 296.304 -0.450 30 50 CBEA CNC(=O)[C@]12CCOC[C@@H]1CN(c1nccnc1C#N)C2 952852412 MEFMPMOGEUSLJX-HZMBPMFUSA-N 287.323 -0.063 30 50 CBEA NC(=O)Cn1nnc(-c2cccc(/N=C3/C=C(O)NC3)c2)n1 1848443906 OXINNJJBONGRME-YBEGLDIGSA-N 299.294 -0.100 30 50 CBEA C#CCOC[C@H](O)CN1CCN(C(=O)OCC)CC1 20707055 OMQUYUOZIRCRAQ-GFCCVEGCSA-N 270.329 -0.229 30 50 CBEA C[C@@H]1N=C(O)CC[C@H]1N/C(O)=N/CC(=O)N1CCOCC1 328601392 FJXRHZSXFMNEAE-VHSXEESVSA-N 298.343 -0.144 30 50 CBEA N#C[C@H]1CNC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 725374176 ISUDDDVAQMZUJR-GZMMTYOYSA-N 296.308 -0.015 30 50 CBEA C=CCN1C[C@@H](C(=O)NCCCN2CCOCC2)CC1=O 820474804 HRSAHAXKLQKWRS-ZDUSSCGKSA-N 295.383 -0.141 30 50 CBEA CCC(=O)C[C@@]1(C(=O)OC)NC(=S)NC(=O)[C@H]1C#N 5757895 LDPNREIJUGIJMN-RDDDGLTNSA-N 283.309 -0.589 30 50 CBEA COc1ccccc1NC1=NC(=O)[C@H]([N+](=O)[O-])C(=O)N1 5796352 PCZPGCXJPUYETB-UHFFFAOYSA-N 278.224 -0.235 30 50 CBEA C=CCN1C[C@H](C(=O)NCc2nnc3n2CCC3)CC1=O 19223232 PJFBJAFVTCBRRN-SNVBAGLBSA-N 289.339 -0.125 30 50 CBEA C[C@@H](C#N)CN(C)S(=O)(=O)N1C[C@@H]2CN(C)C[C@@H]2C1 253396550 JTKCHUPNXHKDPE-SDDRHHMPSA-N 286.401 -0.184 30 50 CBEA COCCN1CN(C(O)=Nc2cnn(C)c2)CC1=O 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in-vitro C(Oc1nc(OC[C@@H]2CO2)nc(OC[C@@H]2CO2)n1)[C@@H]1CO1 2518364 BLPURQSRCDKZNX-CIUDSAMLSA-N 297.267 -0.796 30 50 CBEA COCCc1noc(CN(C)c2nc(=N)c(C#N)c[nH]2)n1 670435221 AVBZDSFMCCTANJ-UHFFFAOYSA-N 289.299 -0.031 30 50 CBEA CC(=O)N1CCN(Cc2cc(C#N)n(C)c2)C[C@H](O)C1 670469108 KBLQUPGXCUHEOU-AWEZNQCLSA-N 276.340 -0.078 30 50 CBEA COc1nccc(N/C(O)=N/CC2(O)CCOCC2)n1 330450429 XSKJBWJASZXBGE-UHFFFAOYSA-N 282.300 0.353 30 50 CBEA C#CCN(CC#N)C(=O)[C@H]1CCCN1S(C)(=O)=O 252480104 BVNNRSCOBMOGEE-SNVBAGLBSA-N 269.326 -0.604 30 50 CBEA C#CCOCCOC(=O)N1CC[C@H](Cc2nn[nH]n2)C1 1875391745 ORFRQRXETXZERJ-SNVBAGLBSA-N 279.300 -0.150 30 50 CBEA CCC1(CC)C(=O)NC(=NNC(N)=S)NC1=O 5686222 CXCKPGSTDKJBOH-UHFFFAOYSA-N 257.319 -0.857 30 50 CBEA C=CCNC(=O)C(=O)NCCCN1CCOCC1 19907572 QSYZJVLSUYWCQO-UHFFFAOYSA-N 255.318 -0.873 30 50 CBEA CN1CC(=O)OB(c2ccc(Cl)nc2)OC(=O)C1 169990045 PVUDAIRKNDZTBL-UHFFFAOYSA-N 268.465 -0.538 30 50 CBEA O/C(=N/C[C@@H]1COCCO1)N1CCN2CCOC[C@@H]2C1 329730200 DCHOCMIILGFGNL-NWDGAFQWSA-N 285.344 -0.668 30 50 CBEA CN(C)S(=O)(=O)N(CC#N)CCc1cnn(C)c1 330875532 ZYAVOZJCFKKJHG-UHFFFAOYSA-N 271.346 -0.405 30 50 CBEA CCn1cc(C#N)c(=O)n(Cc2cc(O)nc(O)n2)c1=O 1875258732 DWMDANPLBVEBPJ-UHFFFAOYSA-N 289.251 -0.849 30 50 CBEA C=CCn1c(=O)c2c(nc3n2CC(C)=NN3)n(C)c1=O 10334948 WLKPIOXSCUGNET-UHFFFAOYSA-N 274.284 -0.116 30 50 CBEA O=C1NC(=S)NC(=O)C1=NNc1ccc(O)cc1 5005788 KRGHPEQKPRLYTJ-UHFFFAOYSA-N 264.266 -0.309 30 50 CBEA CC1(C)CC(=O)C([N+](=O)[O-])=C(NC[C@@H](O)CO)C1 100342746 MWWNDXGHGQLHDZ-SSDOTTSWSA-N 258.274 -0.193 30 50 CBEA N#Cc1ccc(S(=O)(=O)N2CC[C@@H](O)C2)cn1 122064755 QOSWCFLMYMZPQF-SECBINFHSA-N 253.283 -0.291 30 50 CBEA C=C[C@](C)(O)CC(=O)N1CCN(C(=O)[C@H](C)O)CC1 242191286 XEJYKXCZSJTIKG-GWCFXTLKSA-N 270.329 -0.635 30 50 CBEA CN1CC(=O)OB(c2ccccc2C=O)OC(=O)C1 169810259 QWSWQNRMPQJHFH-UHFFFAOYSA-N 261.042 -0.774 30 50 CBEA in-vitro C=CCn1c(=O)c2c(nc(NCCCO)n2C)n(C)c1=O 170624190 QNTDUFQADRUVTL-UHFFFAOYSA-N 293.327 -0.586 30 50 CBEA N#Cc1c[nH]c(C(=O)NCCN2CCC[C@@H](C(N)=O)C2)c1 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