smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)C1=C(C)C[C@@H]2[C@@H]1C=C(C=O)[C@@]1(C=O)C[C@]21C 2356314424 JZRNUVGRXDCPFM-OJDYBEQGSA-N 274.316 1.846 50 1 CDGF N[C@H](CCl)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587009590 ACDKIVFBWHYPHP-LLVKDONJSA-N 294.786 1.634 50 1 CDGF Cc1ccc(S(=O)(=O)NCCC(=O)CCl)cc1 3624414 IUZSKKTYNNKUIF-UHFFFAOYSA-N 275.757 1.471 50 1 CDGF Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1CCl 29545057 AEDGAQFEMIRNQS-UHFFFAOYSA-N 265.700 1.854 50 1 CDGF C[C@H]1C=C(C=O)[C@H](CO)[C@H](O)[C@H]2CC(C)(C)C[C@@H]21 85876777 MABZIKXHSLOMDZ-KLIAIHJMSA-N 252.354 1.783 50 1 CDGF in-man CC(=O)OCON[N+](=O)N(C(=O)OC(C)(C)C)C(C)C 377840670 BWWCRODTBDSFDU-UHFFFAOYSA-N 292.312 1.283 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cnc(Cl)[nH]c-2n1 587009745 QHNFBWUMCSZUOP-UHFFFAOYSA-N 288.138 1.548 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)[C@@]1(OO)CC=C(C)[C@@H]21 2356595416 FYRYMWMYRKGLMQ-KDBYPZKRSA-N 278.304 1.600 50 1 CDGF C[C@](O)(C=CCl)[C@@H]1C[C@H](Br)[C@](C)(O)CO1 2356637733 CXSUPLDYPUBCTI-AATLWQCWSA-N 299.592 1.793 50 1 CDGF C=C1C(=O)O[C@H]2C=C(C=O)CCC=C(C(=O)OC)CC[C@H]12 2356690377 UYKVDFBLIJFVRL-KGLIPLIRSA-N 290.315 1.883 50 1 CDGF O=C(NO)c1cccc(C(=O)N/N=C/Cc2ccccc2)c1 95809310 RGPYLXBSDFXGLF-LICLKQGHSA-N 297.314 1.764 50 1 CDGF Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)o1 95809301 OHAINBGVCYPWDF-OVCLIPMQSA-N 287.275 1.471 50 1 CDGF NC1=Nc2ncn(C/C=C/CCl)c2[C@@H](Cl)N1 27429325 GOHDBTRNYPMQSC-HIXXPVPXSA-N 260.128 1.465 50 1 CDGF N#CC1=C(N)N2C(=O)/C(=C/c3ccccc3O)N=C2S1 33917189 USNBMSXIZCSKIV-YVMONPNESA-N 284.300 1.329 50 1 CDGF O=C(/C=C1\NC(=O)[C@@H]1Cl)OCc1ccccc1 40556803 RKERZXJJWQWBQZ-DHHDDZJSSA-N 251.669 1.351 50 1 CDGF O=C[C@H](Br)c1ccc2c(O)nc(O)nc2n1 587366898 RILSGMGGGRESFT-YFKPBYRVSA-N 284.069 1.071 50 1 CDGF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(C(=O)NN)cc2[nH]1 586911912 MYWITMNGOCIXDF-GWCFXTLKSA-N 288.351 1.839 50 1 CDGF O=C(CCCCCC(=O)N/N=C/c1cccc(O)c1)NO 62233498 QACYACAYHBCBED-XNTDXEJSSA-N 293.323 1.298 50 1 CDGF CCCC/C=C\N(NC(C)=O)C(=O)CCC1=CCOC1=O 84653304 NMCVRQIONBYWQT-POHAHGRESA-N 294.351 1.833 50 1 CDGF O=C(CCCCCCC(=O)N/N=C/c1ccccc1)NO 95808253 FBVAJOAUAUNHGQ-FOWTUZBSSA-N 291.351 1.983 50 1 CDGF O=C(O[C@@H]1CC[C@@H]2OO[C@@H]1O2)c1ccc([N+](=O)[O-])cc1 195509894 MVGQRQHLQWUYRF-SCVCMEIPSA-N 281.220 1.545 50 1 CDGF O=C(N/N=C/c1cc(O)c(O)cc1O)Nc1ccccc1 98084653 GEPYOENULKQYHI-OVCLIPMQSA-N 287.275 1.959 50 1 CDGF COC(=O)[C@@H](Cl)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587416939 GPKBCSHBARVOSF-YDEJPDAXSA-N 296.706 1.592 50 1 CDGF CCOc1ccccc1C(=O)N/N=C(\C)C(=O)O 2046 ACONNXZOJIHEHN-MDWZMJQESA-N 250.254 1.276 50 1 CDGF in-man CC1=CC(=O)C[C@]2(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@]12OO 2356409249 CTUOBCVXUFENAP-VIRABCJISA-N 284.352 1.682 50 1 CDGF O=[P@@]1(N(CCCl)CCCl)NC[C@H](OO)CO1 43845696 LQNPPAWORNJEBH-GYKQLYQFSA-N 293.087 1.352 50 1 CDGF CC1=NN[C@@H]2OC(N)=C(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@H]12 40392865 FDWHCORYBBFHGK-GZBFAFLISA-N 298.302 1.144 50 1 CDGF O=C(N/N=C/c1ccc(CO)cc1)c1ccncc1 169344633 ZMHXFUCIBUOYQX-CXUHLZMHSA-N 255.277 1.338 50 1 CDGF O=NN(CCCl)C(=O)N(CCO)C1CCCCC1 26472219 FZSKHQHDVCUVRL-UHFFFAOYSA-N 277.752 1.956 50 1 CDGF CC(=O)O[C@H](C)C[N+](C)(C)CI 26167058 AUNSRKQWTDBNSJ-SSDOTTSWSA-N 286.133 1.407 50 1 CDGF C[n+]1cccc(C(=O)N/N=C\c2ccc3c(c2)OCO3)c1 33292668 MSTNYRFTHAMDIV-PXNMLYILSA-O 284.295 1.004 50 1 CDGF CC(=O)NN(C(=O)NCc1ccccc1)c1ncccn1 29241100 UBWWDSSBQXDBOM-UHFFFAOYSA-N 285.307 1.244 50 1 CDGF C[C@H]1C=C(C=O)[C@H](C=O)[C@H](O)[C@H]2CC(C)(C)C[C@@H]21 85876795 XXMVNOYKYOCDTD-KLIAIHJMSA-N 250.338 1.990 50 1 CDGF in-man CC#CC#CC=C1O[C@]2(CCCCO2)[C@H](O)[C@@H]1Cl 2356638457 DMMBZMGXTNBDKO-MGPQQGTHSA-N 266.724 1.792 50 1 CDGF CN(C)CCSSCCNC(=O)c1nccn1C 618009376 BUPUNXPNNBJPLV-UHFFFAOYSA-N 288.442 1.093 50 1 CDGF N[C@H](C1CCCCC1)[C@H](O)C(=O)NNc1ccccc1 27985989 BMSULXPPFNRUDC-KGLIPLIRSA-N 277.368 1.398 50 1 CDGF CC1(C)CCC[C@]2(C)[C@@H]1[C@H](O)C=C(C=O)[C@@]2(O)C=O 257377958 AMHCJQBKGMEAAJ-GBOPCIDUSA-N 266.337 1.249 50 1 CDGF CN1C(=O)[C@@H]2SS[C@H]1C(=O)N2Cc1ccccc1 1857553558 NCYKGJBFJGMNOR-RYUDHWBXSA-N 280.374 1.534 50 1 CDGF Cc1c(/C=N/NC(=O)c2ccc3c(c2)OCO3)cnn1C 372745 JQGTVIKHEIJVAZ-GIDUJCDVSA-N 286.291 1.221 50 3 CDGF O=C(NCCc1ccccc1)C(=O)N/N=C\c1ccccc1 33910144 QKKLSSJKDLGCQZ-UYRXBGFRSA-N 295.342 1.496 50 1 CDGF BrCc1nc2ccc(-n3cnnn3)cc2[nH]1 586972538 WFCCHDIDZCIVEG-UHFFFAOYSA-N 279.101 1.434 50 1 CDGF C[C@H]1C=C(C=O)[C@@H](CO)[C@H](O)[C@H]2CC(C)(C)C[C@@H]21 85876786 MABZIKXHSLOMDZ-JWZAGAIZSA-N 252.354 1.783 50 1 CDGF in-man CC(C)(NC(=O)CCl)c1nc2ccc(C(N)=O)cc2[nH]1 587009846 VZIKCIZBSWSSGI-UHFFFAOYSA-N 294.742 1.252 50 1 CDGF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@](C)(OO)C=C[C@]12O 2356539534 RIWSVTDIMBKNHT-JWAKXMNJSA-N 280.320 1.680 50 1 CDGF COC(=O)[C@H](Cl)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587416938 GPKBCSHBARVOSF-XTWCZFFVSA-N 296.706 1.592 50 1 CDGF COc1cc2c3c(c1)O[C@@H](/C(C#N)=C/N(C)C)[C@@H](C2)C3=O 587428605 KPRAXBDIOFQTQX-LLWQGOSWSA-N 284.315 1.780 50 1 CDGF O=C[C@@H](Br)[C@H]1NCCc2nc3ccccn3c21 962984935 OPJPNUOKEFHFST-LDYMZIIASA-N 294.152 1.484 50 1 CDGF CC1(C)C[N@@]1[P@](=O)(N1CCOCC1)[N@@]1CC1(C)C 1857536048 CDEPHZRMTHVDRO-JLVBRIDZSA-N 273.317 1.615 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cc(N)c(N)cc2[nH]1 587009357 BLBXPHCCBPTIMZ-UHFFFAOYSA-N 281.747 1.317 50 1 CDGF C/C(=N\NC(=O)NCCCC(=O)O)c1ccccc1 28642942 BNFLVGJZIBKJJR-XNTDXEJSSA-N 263.297 1.575 50 1 CDGF CC=CC1=C(Cl)C(=O)[C@@H](Cl)[C@]1(O)C(=O)OC 2356745379 VFXXEEUGYINLKM-SCZZXKLOSA-N 265.092 1.150 50 1 CDGF CC(C)(C)OC(=O)NC/C=N/NC(=O)c1ccccn1 95808845 QSHJMBRAELRSAX-CXUHLZMHSA-N 278.312 1.322 50 1 CDGF NNC(=O)CCCCCCC(=O)Nc1ccccc1O 95808374 SPEKFRVKJTVSOM-UHFFFAOYSA-N 279.340 1.661 50 1 CDGF N#CC1=Cc2cccc(OC[C@@H]3CNCCO3)c2OC1 13779594 YPZUBLHVIMPGGR-ZDUSSCGKSA-N 272.304 1.353 50 1 CDGF CC#CC#CC#CC#CC=C[C@H](Cl)COC(C)=O 2356451203 VVHDHSHPYVYIFL-HNNXBMFYSA-N 258.704 1.747 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@]3(CO)CCCC(=C)[C@]3(OO)C[C@@H]12 2356689395 HYURSACTXJFCCY-MYZSUADSSA-N 280.320 1.825 50 1 CDGF O=C1OC(=O)[C@H]2[C@@H]3C=C(COC4CCCCC4)[C@@H](O3)[C@@H]12 42784555 SDYLONOACYEYFS-ZDEQEGDKSA-N 278.304 1.359 50 1 CDGF N#C/C(=C\c1cccc(C(=O)NC2CC2)c1)C(=O)NC1CC1 82155666 BTSFMYZRNXUGOO-UKTHLTGXSA-N 295.342 1.764 50 1 CDGF COC(=C\C=C(\C=C(/C=O)OC)OC)/C=C/C=O 238789474 ZENJQNWOHJRSIM-OGDAKAGCSA-N 252.266 1.531 50 1 CDGF COC(=O)[C@@H](Cl)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587416937 GPKBCSHBARVOSF-WLTAIBSBSA-N 296.706 1.592 50 1 CDGF CC1=C[C@H](CCl)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@@H]12 2356692296 QKJLLOAUPRZCST-CZQLTYJNSA-N 298.766 1.750 50 1 CDGF COC/C(C=O)=C\Cc1c(O)ccc(C(C)=O)c1O 214708177 KBHLZFBGCBJVLS-KMKOMSMNSA-N 264.277 1.615 50 1 CDGF CC1=C[C@@H]2OO[C@]13[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]3(C)C2=O 59287548 VHVVJOAHGVSMII-SFNNWAFOSA-N 278.304 1.562 50 1 CDGF O=C1CC(CCl)=NN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 103213443 UNMOBIFBONANOI-UHFFFAOYSA-N 298.642 1.835 50 1 CDGF CN(C)CCSSCCNC(=O)c1cccnc1 618009468 DNGGJSUVYFBHHQ-UHFFFAOYSA-N 285.438 1.754 50 1 CDGF O=C(N/N=C\c1c[nH]c2ccccc12)c1cc[n+]([O-])cc1 653771404 PJTGCAYRJJFJPP-YVLHZVERSA-N 280.287 1.565 50 1 CDGF O=C(CCn1ccnc1)NNc1nncc2ccccc12 84632309 XERYUBQHWOWIPY-UHFFFAOYSA-N 282.307 1.360 50 1 CDGF CC1=CC(C)(C)C(C=O)=C[C@H]1OC(=O)/C=C(/C)CO 238769924 OBDJOZFVZUOEQW-OMPYUXFZSA-N 264.321 1.948 50 1 CDGF C=CC[S@](=O)C/C=C/SSC[C@@H](N)C(=O)O 13309455 URBPKPSYQPHFAT-PANNJJLPSA-N 281.424 1.228 50 1 CDGF endogenous,in-man O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])o1 58506473 YVFZVNMFYWONHI-VZUCSPMQSA-N 294.179 1.453 50 1 CDGF C[C@@H]1[C@@H]2C=C[C@@](C)(OO2)[C@@]1(C)CCC1=C[C@H](O)OC1=O 42834086 JUWDFVVQRRCPAB-MYDLQGKQSA-N 280.320 1.870 50 1 CDGF C=C(C(=O)O)c1cc(O)n(-c2ccnc(CCl)n2)c1O 587941369 UIZFKWGLBIHXAH-UHFFFAOYSA-N 295.682 1.515 50 1 CDGF C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)OO[C@@]32[C@H]1C[C@H]4O 101950164 SGPZPQPMVZSHOY-SDDYCTBVSA-N 298.335 1.366 50 1 CDGF O=C(N/N=C/c1cccnc1)c1ccc2c(c1)OCCO2 1001686 MVKGZJGWPVNOCW-LICLKQGHSA-N 283.287 1.617 50 3 CDGF CC[C@@]1(C(=O)OC(C)=O)CC(=O)c2cc(C)cc(N)c2O1 587398478 DFAIJOCAOOOBFW-HNNXBMFYSA-N 291.303 1.781 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1 1857583590 PGODFSZKAINRJJ-YCRREMRBSA-N 284.231 1.860 50 1 CDGF O=C(N/N=C/c1cccnc1)C1=NN[C@H]2CCCC[C@H]12 95594814 ILSSIPDKDINABL-STQKSKDHSA-N 271.324 1.050 50 1 CDGF Cc1ccccc1-n1nc(-c2cccnc2)cc1C(=O)NN 3308158 MHIVFZRNKPGKBH-UHFFFAOYSA-N 293.330 1.846 50 3 CDGF C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)[C@@]12CO2 105481035 IKBRISACRWTWBS-XFZHLKPQSA-N 264.321 1.267 50 1 CDGF CC[C@H]1OCCC[C@@H]1c1nc2ccc(C(=O)NN)cc2[nH]1 586911913 MYWITMNGOCIXDF-GXFFZTMASA-N 288.351 1.839 50 1 CDGF CCNC(=S)NNC(=O)C(C)(C)Oc1cccc(C)c1 42923692 IAOADBKLOMSXDA-UHFFFAOYSA-N 295.408 1.668 50 1 CDGF COc1cc(/C=N\NC(=O)c2cccnc2)cc2c1OCO2 33246787 RVLDMOUPZDHPJS-IDUWFGFVSA-N 299.286 1.583 50 1 CDGF COc1cc(/C=N/NC(=O)c2ccncc2)c(O)cc1O 299835277 CXIMTOHLFDGFIF-LZYBPNLTSA-N 287.275 1.265 50 1 CDGF COc1ccc(Cl)cc1C#Cc1c[nH]c(C(=O)NN)c1 587910288 UDFCXSZQAOMCNW-UHFFFAOYSA-N 289.722 1.680 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OO)CCC(C)=C[C@H](O)[C@@H]12 2356616711 DEQKXGXANSEDAD-REWJHTLYSA-N 280.320 1.990 50 1 CDGF O=C1[C@@H]2C=CC([N+](=O)[O-])=C3C=CC=C([C@H]32)N1CCCl 28713265 MXOKJSUEUGFPLH-BXKDBHETSA-N 278.695 1.854 50 1 CDGF NC(=S)NNC(=O)c1ccc(Cc2ccccc2)cc1 73222345 WEFAQZAUONPQTG-UHFFFAOYSA-N 285.372 1.755 50 1 CDGF O=C(NN[C@@H](O)C(Cl)(Cl)Cl)c1ccncc1 6585016 PGJIZGZOBUWKSE-ZETCQYMHSA-N 284.530 1.005 50 1 CDGF CN(C)CCCS(=O)(=O)CCCCN=C=S 1857589744 LXDJIAOFUGJCEL-UHFFFAOYSA-N 264.416 1.236 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)C(=O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 100859039 YRHDWSONYNOKDK-NNPNGFRRSA-N 296.319 1.528 50 1 CDGF C[C@@H]1OC2(CCN(C)CC2)C/C1=N\NC(=O)C(C)(C)C 26566845 PMTKYBAYTPAYOQ-NRMVZKHRSA-N 281.400 1.778 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OO)CCC(C)=C[C@@H](O)[C@@H]12 2356616709 DEQKXGXANSEDAD-AAVRWANBSA-N 280.320 1.990 50 1 CDGF C[C@@H](Cl)C(=O)Nc1ccc2c(c1)C[C@H]1CC(=O)NN=C21 26273675 JOZWIAGRGLYPDK-APPZFPTMSA-N 291.738 1.649 50 1 CDGF O=C(NN/C=C1\C=NN=C1c1ccccc1)c1cccnc1 13130722 BWQVMTRHABWZEJ-SDNWHVSQSA-N 291.314 1.689 50 3 CDGF COC1=C/C(=C/NNC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)C=CC1=O 100509462 BBSGFOCWXLTVDN-BDLJYSNUSA-N 286.331 1.373 50 3 CDGF COc1cc(OC)c(C(C=O)=CCO)cc1OC 2356733781 VNJZIMNPESHAEJ-UHFFFAOYSA-N 252.266 1.287 50 1 CDGF O=C(N/N=C/c1ccc(O)cc1O)Nc1ccncc1 96282436 KYHXKWDXJRGIMV-OVCLIPMQSA-N 272.264 1.648 50 1 CDGF O=C(O)CCCCCC(=O)N/N=C/c1cccnc1 95809010 SVDNCIDVMHXLCC-XNTDXEJSSA-N 263.297 1.567 50 1 CDGF CC1=C[C@@]23OO[C@@]14CC[C@](C)(O)[C@@H]4CC2=C(C)C(=O)O3 2356666489 AKJVHPBIMFSEHU-CYUUQNCZSA-N 278.304 1.768 50 1 CDGF C[C@@H]1CC[C@H]2C[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 43381901 MAIOCLSUDMNJSO-YMBOUOQFSA-N 270.325 1.941 50 1 CDGF CC=C(Cl)C1=CC(=O)[C@@H](Cl)[C@@]1(O)C(=O)OC 2356706917 AQUWOLOJGKVYPK-PSASIEDQSA-N 265.092 1.150 50 1 CDGF Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o1 95808227 XYKUADFZSYNVJF-XNTDXEJSSA-N 295.339 1.884 50 1 CDGF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NN)o1 587912492 QBZORBOAHKKMSS-UHFFFAOYSA-N 290.706 1.945 50 1 CDGF Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](Br)C3 587366452 NGANWPVOTOUXPT-ZCFIWIBFSA-N 296.124 1.688 50 1 CDGF Cc1ccn2c(C(=O)NN)c(-c3ccccc3)nc2c1 101343754 JAYNDYKIBMJMJK-UHFFFAOYSA-N 266.304 1.913 50 1 CDGF COc1cccc(OC)c1/C=N/NC(=O)c1ccncc1 103170648 CHBCFXSRVOQHIV-LICLKQGHSA-N 285.303 1.863 50 1 CDGF NNC(=O)CCn1nc2sc3ccccc3n2c1=S 96927375 QQJKHHPLZLBNQZ-UHFFFAOYSA-N 293.377 1.460 50 1 CDGF O=C(NNCc1ccc(O)c(O)c1O)c1ccc(F)cc1 1772639352 MAXORIDDLUGDJW-UHFFFAOYSA-N 292.266 1.377 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cc[n+]([O-])cc1 1857539236 NRNMMFGWKVKXSA-VZUCSPMQSA-N 299.242 1.704 50 1 CDGF NC(=O)CCCc1ccc(NC(=O)CBr)cc1 29561890 UYAVODYUMNIHTI-UHFFFAOYSA-N 299.168 1.828 50 1 CDGF N#CC1=C(N)[C@@H]2Cc3ccc(O)c(O)c3O[C@@H]2CC1=N 34804413 NEMMVEATRRXURO-RDDDGLTNSA-N 271.276 1.177 50 1 CDGF CS(=O)(=O)c1ccc2nc([C@H](N)CCl)[nH]c2c1 587009692 BOFBMDFLVVQULU-SSDOTTSWSA-N 273.745 1.205 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@H](O)CC(C=O)=CCC1 2356456602 KRZGCHYWKCSEMT-SAXRGWBVSA-N 264.321 1.781 50 1 CDGF C=C(C)[C@H]1CC=C(/C=N/NC(=O)[C@@H]2CCC(=O)N2)CC1 1911579741 YAXPLKYLXYEYRR-CSBKXELUSA-N 275.352 1.670 50 1 CDGF C=C[C@]1(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]1C(=C)C=O 238732258 SNNGLDULRXQHKQ-JSXSYOHWSA-N 264.321 1.492 50 1 CDGF C=C1C(=O)O[C@H]2[C@@H]1CC=C1C[C@](C)(CC[C@H]1OO)[C@H]2O 238739641 JXXWNBNYEWOORY-BIGJJFBESA-N 280.320 1.824 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 58683331 BWDWMLPIQXEDCE-ZBGYZUQOSA-N 298.335 1.320 50 1 CDGF N#CC1=C(N)[C@H]2Cc3cc(O)ccc3O[C@@H]2CC1=N 34804504 PJOMLFPVVDPQMV-TVQRCGJNSA-N 255.277 1.472 50 1 CDGF O=c1sn(-c2ccccc2)c(=O)n1CCCl 40980166 MDRFYHOTHUYSQL-UHFFFAOYSA-N 256.714 1.300 50 1 CDGF CC[C@]1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)[C@]2(O)OO1 85734409 QOKYQZNVJVFQNL-HUUCEWRRSA-N 282.336 1.936 50 1 CDGF CCO[C@@H](CBr)O[C@H]1C(=O)OCC1(C)C 5923761 GLSNYCQCGYJLMV-SFYZADRCSA-N 281.146 1.712 50 1 CDGF O=[N+]([O-])O[C@@H]1CC[C@@H](Br)[C@@H]2CC[C@@H]1O2 169721940 KLUZIRRRZFQGPA-VGRMVHKJSA-N 266.091 1.668 50 1 CDGF COC(=O)[C@H]1CC[C@@H](NC(=O)N(CCCl)N=O)CC1 101200314 YSVWGWBSXUMUGW-KYZUINATSA-N 291.735 1.650 50 1 CDGF CNc1ncccc1C(=O)N/N=C/c1cccc(OC)c1 98083735 QTOFBALUSHBSNA-VCHYOVAHSA-N 284.319 1.896 50 1 CDGF CCOC(=O)N/N=C/c1coc2cc(O)ccc2c1=O 1772588187 VTXJOFUNBAYMEZ-MKMNVTDBSA-N 276.248 1.579 50 1 CDGF Cc1nc2cc(C(=O)NNC=C3C=CC(=O)C=C3)ccc2[nH]1 15885219 OEIAHJUAIFJTSM-UHFFFAOYSA-N 294.314 1.685 50 3 CDGF CC1(C)CC=C(NNC(=O)c2cccnc2)C(=O)C1 3201383 DBUQZJRVWKXXFD-UHFFFAOYSA-N 259.309 1.589 50 3 CDGF Cn1c(=O)c2ccc(Cl)cc2n2c(CCl)nnc12 26187344 XFDWASFYHRGSBT-UHFFFAOYSA-N 283.118 1.973 50 1 CDGF O=C(NO)c1ccc(C(=O)N/N=C/c2ccccc2O)cc1 95808380 IUNRUEBAELFZMA-CXUHLZMHSA-N 299.286 1.275 50 1 CDGF CSc1nc2c([nH]1)C(O)=C/C(=N\CCCl)C2=O 26269610 MSLBRDXWGZSANE-LFYBBSHMSA-N 271.729 1.907 50 1 CDGF COc1cc(C=CC=O)cc2c1OC(C)(C)[C@@H](O)C2 2356416954 LSAXADXKZSCAEI-ZDUSSCGKSA-N 262.305 1.982 50 1 CDGF COC(=O)N/N=C\c1ccc(/C=N\NC(=O)OC)cc1 33307960 RCSUQSPAOHOBKS-PVRNWPCDSA-N 278.268 1.066 50 1 CDGF O=C1CC[C@@H](C(=O)N/N=C/c2ccc(Cl)cc2)N1 1911580703 ZDHLILQYSMAPPP-UQDQQJHMSA-N 265.700 1.069 50 1 CDGF OB(O)c1ccc(OCCCCCCc2ccccc2)nc1 299867771 YTBKGWDAVFVNLG-UHFFFAOYSA-N 299.179 1.943 50 1 CDGF CC[C@H]1CO[C@@H]([C@@H](C)I)O1 11680563 IUKYFRLSABZRDA-DSYKOEDSSA-N 256.083 1.961 50 1 CDGF in-man C=CCN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)CCl 13830433 ZJFJOVUKXXPSRD-SECBINFHSA-N 283.777 1.198 50 1 CDGF N#CC1=C(N)N(c2ccccc2)N=C2COCC=C21 13838636 LPOXYZFZFMIAMW-UHFFFAOYSA-N 252.277 1.513 50 1 CDGF O=C(CNc1cccc(F)c1)N/N=C/c1ccncc1 201288282 XMRRJWMAVDAELT-GIJQJNRQSA-N 272.283 1.783 50 1 CDGF O=C1OC(=O)[C@@H]2[C@@H]3O[C@@H](C=C3COC3CCCCC3)[C@@H]12 42784554 SDYLONOACYEYFS-QNWHQSFQSA-N 278.304 1.359 50 1 CDGF Cc1nc(C(=O)NNC(=O)c2cccc(F)c2)cs1 1857754210 VAVZBCNWJNHVJK-UHFFFAOYSA-N 279.296 1.665 50 1 CDGF C=CCSC1=CC(=O)C(NCCCl)=CC1=O 1857762858 UIVVIEDRNZIWHV-UHFFFAOYSA-N 257.742 1.654 50 1 CDGF C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C=O)=C\C[C@@H]1O 169648177 KVDCMKYALKIZID-YOBAHCRPSA-N 264.321 1.781 50 1 CDGF N#Cc1cccc(/C=N/NC(=O)c2cnccn2)c1 45298651 YOCVTWGRZCLTJA-CAOOACKPSA-N 251.249 1.112 50 1 CDGF CC1=C[C@]23OO[C@]14CC[C@@](C)(O)[C@@H]4CC2=C(C)C(=O)O3 205248173 AKJVHPBIMFSEHU-MYPMTAMASA-N 278.304 1.768 50 1 CDGF CC1(C)CCC[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13 207216675 HSOMCASDHSVRLX-OZTPJHRESA-N 264.321 1.820 50 1 CDGF CCOc1cc2c(cc1O)C[C@H]1C(N)=C(C#N)C(N)=C[C@H]1O2 101033674 GRLRWUYUMUSJFS-YMTOWFKASA-N 299.330 1.303 50 1 CDGF CCO[C@H](CBr)O[C@@H]1C(=O)OCC1(C)C 5923757 GLSNYCQCGYJLMV-JGVFFNPUSA-N 281.146 1.712 50 1 CDGF Cc1cn(Cc2ccccc2CCl)c(=O)[nH]c1=O 6523402 LROKUAILKNNSOC-UHFFFAOYSA-N 264.712 1.632 50 1 CDGF O=C(N/N=C/c1cc[nH]n1)c1cc2ccccc2o1 95755672 NODGKFZZGHLDFP-OVCLIPMQSA-N 254.249 1.920 50 1 CDGF Oc1ncnc2[nH]c(/C=C\CBr)nc12 586974424 WLJXJLBUWSRUJA-UPHRSURJSA-N 255.075 1.467 50 1 CDGF NNC(=O)CN1C(=O)c2ccccc2N[C@@H]1c1ccccc1 473136098 XAPWKEPCKBPRQZ-HNNXBMFYSA-N 296.330 1.243 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2c(N)ccnc2[nH]1 587009787 SQDZBTPKBCAPIM-UHFFFAOYSA-N 267.720 1.130 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1CCC(C=O)=C1C[C@@H]3O[C@]3(C)[C@@H]12 86036850 ALHZMSMLLKOLHZ-CLPVKGIJSA-N 260.289 1.551 50 1 CDGF biogenic,in-vitro O=[P@@]1(N(CCCl)CCCl)NC[C@@H](OO)CO1 43845697 LQNPPAWORNJEBH-QZTNRIJFSA-N 293.087 1.352 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ncccn1 80912463 NCUFBTYXJUIFBN-RUDMXATFSA-N 284.231 1.860 50 1 CDGF N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CC1 82154620 ZSQADYPIOXKUEJ-PKNBQFBNSA-N 287.319 1.302 50 1 CDGF O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(F)cc1 1772570041 IKKRBOFRGQOILK-FRKPEAEDSA-N 290.250 1.706 50 1 CDGF C[C@@H]1[C@H]2C=C[C@@](C)(OO2)[C@@]1(C)CCC1=C[C@@H](O)OC1=O 2356389856 JUWDFVVQRRCPAB-HTZLXXLYSA-N 280.320 1.870 50 1 CDGF CC1=NN[C@H]2OC(N)=C(C#N)[C@H](c3ccc4c(c3)OCO4)[C@H]12 195342984 FDWHCORYBBFHGK-YDHLFZDLSA-N 298.302 1.144 50 1 CDGF C=C1C(=O)O[C@H]2CC(=C)[C@@]3(OO)CC[C@@](C)(O)[C@@H]3C[C@H]12 238736707 JPJJVAXMKUXVAG-NUNXZZDCSA-N 280.320 1.824 50 1 CDGF CC(C)[C@H]1C[C@H]2[C@@H]([C@H]3C[C@]2(C)OO3)[C@@](C)(O)[C@H](O)C1 197243988 USEWIKYKYDMBSN-XTELSCJUSA-N 270.369 1.890 50 1 CDGF O=C(NNCc1c[nH]c2ccccc12)c1ccncc1 653690480 AFHWKTUJMRPKGG-UHFFFAOYSA-N 266.304 1.998 50 1 CDGF N#C/C(=C\c1ccccc1)c1nc2c(O)nc(=N)[nH]c2[nH]1 587187165 CZMVXJSQISQSBI-RMKNXTFCSA-N 278.275 1.535 50 1 CDGF C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)CC[C@@H]1OO 2356675353 SIULCJIZNUNMIG-FQUUOJAGSA-N 280.320 1.990 50 1 CDGF O=C(CCCCCCC(=O)N/N=C/c1cccnc1)NO 95808218 MDSFWZOABGXADT-LFIBNONCSA-N 292.339 1.378 50 1 CDGF Cc1ccsc1/C=N/NC(=O)CCCCC(=O)NO 95808551 JHLSVZJRMPMQPT-MDWZMJQESA-N 283.353 1.572 50 1 CDGF COc1cc(/C=N/NC(=O)c2ccncc2)cc(O)c1O 43775872 QLXJSITVULTJHZ-LZYBPNLTSA-N 287.275 1.265 50 1 CDGF C[C@H]1C=C(C=O)[C@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486963 XXMVNOYKYOCDTD-HNGSFYKJSA-N 250.338 1.990 50 1 CDGF endogenous,in-man CC1=C(C=O)[C@H](OC(=O)/C=C(\C)CO)C=CC1(C)C 14559698 BPLZKDZRFJFGCI-UTSBKAFOSA-N 264.321 1.948 50 1 CDGF CCOC(=O)/C(O)=C(\C#N)c1nc2ccccc2[nH]1 101601041 ALBMVHRJKDJZRO-FLIBITNWSA-N 257.249 1.919 50 1 CDGF C=C1CC[C@H](O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@@]12OO 2356625353 KDKUHSUJAFMUPZ-BBEFNTSISA-N 282.336 1.904 50 1 CDGF C[C@H]1C=C(C=O)[C@H](CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486956 MABZIKXHSLOMDZ-HNGSFYKJSA-N 252.354 1.783 50 1 CDGF endogenous,in-man N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1 1857574512 SRBUNPBKOROMMR-WQLSENKSSA-N 299.246 1.147 50 1 CDGF O=C1C(NCCCl)=C(Cl)C(=O)c2ncccc21 102043898 NSVXKGCBHNCTRG-UHFFFAOYSA-N 271.103 1.739 50 1 CDGF CN1N(c2ccccc2)C(=O)C2=NC=C(C#N)C(=N)[C@@]21C 4613966 FIZLMCRFDUSPGS-HNNXBMFYSA-N 279.303 1.521 50 1 CDGF Cc1ccccc1/C=N/NC(=O)c1cccc(C(=O)NO)c1 95808776 LGUWXNZAYDFFTK-LICLKQGHSA-N 297.314 1.878 50 1 CDGF Cc1ccccc1/C=N/NC(=O)CCCCCC(=O)NO 95808275 CVZQHNUNJCATJE-LFIBNONCSA-N 291.351 1.901 50 1 CDGF COc1cc(O)c2c(=O)oc(C[C@@H](O)CCl)cc2c1 1857634845 VFFGPZNMSGJRRP-MRVPVSSYSA-N 284.695 1.649 50 1 CDGF CCNC1=C(C#N)C(N)=C[C@@H]2Oc3cc(O)c(O)cc3C[C@@H]12 101011921 SIHMJJAWUJAQEZ-PSLIRLAXSA-N 299.330 1.261 50 1 CDGF O=C(O[C@@H]1CC[C@H]2OO[C@@H]1O2)c1ccc([N+](=O)[O-])cc1 105477881 MVGQRQHLQWUYRF-FOGDFJRCSA-N 281.220 1.545 50 1 CDGF CC=C(Cl)C1=CC(=O)[C@@H](Cl)[C@]1(O)C(=O)OC 2356706919 AQUWOLOJGKVYPK-SCZZXKLOSA-N 265.092 1.150 50 1 CDGF Cc1cccc(C(=O)NNC(=O)c2ccoc2C)c1O 299865246 TUSFAOBYBLLRNL-UHFFFAOYSA-N 274.276 1.677 50 1 CDGF O=[P@]1(N(CCCl)CCCl)OC[C@H]2CN21 169334983 PFIMHPQALJRFES-FJYDDJQVSA-N 259.073 1.589 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)[C@]1(OO)CC=C(C)[C@H]21 2356595419 FYRYMWMYRKGLMQ-WPLOAARJSA-N 278.304 1.600 50 1 CDGF C[C@]1(O)[C@@H]2[C@H]3[C@H]4[C@H]5C[C@H]3[C@@H]1[C@H]5[C@]2(O)[C@H]4Br 195452372 QPWVLPJYSXVTHC-UDORIHPMSA-N 271.154 1.004 50 1 CDGF CN(C)CCSSCCNC(=O)c1ccccn1 618007949 NZFYYHQRUAUJEP-UHFFFAOYSA-N 285.438 1.754 50 1 CDGF CN(C)c1ccc(-c2nc3cc(C(=O)NN)ccc3[nH]2)nc1 587194777 OEWGNEKEFIIJDH-UHFFFAOYSA-N 296.334 1.294 50 1 CDGF CC1=C(C#N)[C@@H]2C(=C(N)Oc3ccccc32)C(N)=N1 5757520 QFTSDNXSBVPGCK-LLVKDONJSA-N 252.277 1.501 50 1 CDGF NNC(=O)c1ccc2nc(-c3occ4c3CCC4)[nH]c2c1 586905319 KPVDNHPLZSEBCO-UHFFFAOYSA-N 282.303 1.915 50 1 CDGF C/C=C/C1=C(Cl)C(=O)[C@@H](Cl)[C@@]1(O)C(=O)OC 1996052 VFXXEEUGYINLKM-KHSHYHJCSA-N 265.092 1.150 50 1 CDGF N#CC1=C(N)[C@H]2Cc3ccc(O)c(O)c3O[C@@H]2CC1=N 34804417 NEMMVEATRRXURO-WRWORJQWSA-N 271.276 1.177 50 1 CDGF CC(=O)[C@@H](Cl)c1ccc2c(O)nc(O)nc2n1 587366657 ONSNJQUHCRECSD-SSDOTTSWSA-N 253.645 1.305 50 1 CDGF CC(C)(F)[C@H](Br)c1nc2c[nH]c(=N)[nH]c-2n1 587087330 OKVSUXMBXCCBKY-RXMQYKEDSA-N 288.124 1.901 50 1 CDGF N#Cc1cc(O)cc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1 587190573 JXLIIXBAHGBUGP-UHFFFAOYSA-N 293.286 1.411 50 1 CDGF O=S(=O)(CCCCN=C=S)c1ccccn1 1857601261 PNPUCNSTXQIHSP-UHFFFAOYSA-N 256.352 1.738 50 1 CDGF CN(C(=O)N(CCCl)N=O)C1CCC(C(=O)O)CC1 5437280 DCZXFFVFQJNEQG-UHFFFAOYSA-N 291.735 1.904 50 1 CDGF COc1ccc(Cl)cc1C#CC1=CC(=O)OC1=O 587912541 RRAIIMFFNYTPEC-UHFFFAOYSA-N 262.648 1.710 50 1 CDGF N#CCC(=O)NN/C(=C/C(=O)C(F)(F)F)c1ccccc1 957611476 MSCYYASIMYDMSA-CSKARUKUSA-N 297.236 1.693 50 1 CDGF CC1=CS/C(=C(\C#N)C2=c3cc(F)ccc3=NC2=O)N1 100430370 BCTPBTBNCBTBEY-GXDHUFHOSA-N 285.303 1.069 50 3 CDGF O=C(N/N=C/c1ccc(OCCO)cc1)c1ccccn1 95808840 QUTRVRINIAMINF-GZTJUZNOSA-N 285.303 1.217 50 1 CDGF CCS(=O)(=O)c1ccc2nc([C@H](N)CCl)[nH]c2c1 587011428 RYROZHDJMAPJPJ-MRVPVSSYSA-N 287.772 1.595 50 1 CDGF CC(=O)O[C@H]1CCCC[C@@H]1NC(=O)N(CCCl)N=O 5166595 TVOAVZLZJXCTGE-UWVGGRQHSA-N 291.735 1.793 50 1 CDGF CNC(=O)NN(CCC#N)c1nc2ccccc2o1 29468448 GLXXDYIAEMWLST-UHFFFAOYSA-N 259.269 1.392 50 1 CDGF C=C1[C@@H]2CC=C(C=O)[C@](O)(C=O)[C@]2(C)CC[C@@]1(C)O 2356571361 PCQFMKXFLBIDDB-GBJTYRQASA-N 264.321 1.169 50 1 CDGF CC1(C)C=CC(=O)[C@@]2(C)OO[C@@H]3C[C@]12CC[C@H]3O 84620115 JWSNYZFGMPURDW-DMTCVQMQSA-N 252.310 1.772 50 1 CDGF COC(=O)[C@@H]1N2C(=O)[C@H](Cl)[C@H]2S[C@@]1(C)CCl 473145403 UBCADTYNDIZILV-PGLSMWOHSA-N 284.164 1.048 50 1 CDGF O=NN(CCCl)C(=O)N[C@H]1CC[C@@H](C(=O)O)CC1 101200322 VGKZBAMIYUHSMU-ZKCHVHJHSA-N 277.708 1.562 50 1 CDGF CC1(C)C[C@@H]2C=C(C=O)[C@]34C[C@]3(C(=O)O[C@H]4O)[C@@H]2C1 898850 BIUVCPLWWOLECJ-VOARXTGESA-N 262.305 1.429 50 1 CDGF biogenic Oc1cccc2ccc[n+](C[C@@H](O)CBr)c12 36382694 BNTTUTWWLVSJTA-JTQLQIEISA-O 283.145 1.589 50 1 CDGF C[C@@H]1CC[C@@H]2C(=O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4 195243922 GJQCRJMQTWVCTK-JHPYCECMSA-N 282.292 1.328 50 1 CDGF Cc1nn(C)cc1/C=N/NC(=O)c1ccc2c(c1)OCO2 372736 ORHFBEDALJEIIX-GIDUJCDVSA-N 286.291 1.221 50 3 CDGF O=C(N/N=C/c1cc(O)ccc1O)c1ccccc1 28565593 YUTZYIPZGYKPKX-OQLLNIDSSA-N 256.261 1.862 50 1 CDGF Oc1cccc2ccc[n+](C[C@H](O)CBr)c12 38142951 BNTTUTWWLVSJTA-SNVBAGLBSA-O 283.145 1.589 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)CC(C=O)=CCC1 2356456604 KRZGCHYWKCSEMT-ZZVYKPCYSA-N 264.321 1.781 50 1 CDGF C[C@@H](NC(=O)c1ccccc1Cc1ccccc1)B(O)O 170139046 BTOKHXRQJKJKME-GFCCVEGCSA-N 283.136 1.408 50 1 CDGF O=C(CBr)c1ccc2c(O)nc(O)nc2n1 587365288 BZZKDAQXSJDWDX-UHFFFAOYSA-N 284.069 1.014 50 1 CDGF NNC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 164777985 SKJCQGWSUVLLDT-UHFFFAOYSA-N 270.267 1.973 50 1 CDGF CC1(C)O[C@@H]1C(=O)C=C(C=O)C1CCC(C(=O)O)CC1 2356731959 ONEGFRCEZYDTTB-SRHKJQAYSA-N 280.320 1.749 50 1 CDGF O=C(O[C@@H]1CS[S@@](=O)C1)c1ccc(F)cc1 96911515 GKZLEWMHMNGQJX-ABKXIKBNSA-N 260.311 1.762 50 1 CDGF C[C@@]12CC[C@@]3(CCC(=O)O)[C@](C)(OO[C@@]3(C)O1)O2 254091653 AUWHQUPLDCEWQY-NEBACSHRSA-N 258.270 1.789 50 1 CDGF COOCc1ncnn1CC(=O)CCc1ccccc1 89455783 XCAMWODNQSQFLV-UHFFFAOYSA-N 275.308 1.558 50 1 CDGF N#C/C(=C\c1ccccc1)c1nc2c(N)ncnc2[nH]1 587187810 LGPYYFYZHLBIEJ-UXBLZVDNSA-N 262.276 1.999 50 1 CDGF O=C(Nc1cccc(B(O)O)c1)c1cc2ccccc2s1 169879878 PZHAXBKJQIPPDO-UHFFFAOYSA-N 297.144 1.833 50 1 CDGF C=C1C(=O)O[C@H]2C/C(C=O)=C\CC/C(CO)=C/C[C@H]12 155831583 UNEVPSTTWZGXKY-KMGCJJGFSA-N 262.305 1.702 50 1 CDGF CC1=CC(=O)C(C)=C(O)/C1=C/NNC(=O)c1cccnc1 104027117 YTAZATWEFOOXPG-XYOKQWHBSA-N 285.303 1.561 50 3 CDGF O=C(N/N=C/c1c(O)cccc1O)c1cc(Cl)c[nH]1 64539805 YWALOPPAOZDPSR-GIDUJCDVSA-N 279.683 1.843 50 1 CDGF C[C@@H]1CC[C@H]2[C@@]34OO[C@@](C)(CC[C@@H]13)O[C@@H]4O[C@@H](O)[C@]21CO1 58601875 BWDWMLPIQXEDCE-VQXGTBOGSA-N 298.335 1.320 50 1 CDGF CCCSC[C@@H](N)[C@H](O)C(=O)NNc1ccc(C)cc1 27903614 PEZCIZHAEXZMSK-OLZOCXBDSA-N 297.424 1.270 50 1 CDGF CC[C@]1(C)C/C(=N\NC(N)=O)c2cc(O)ccc2O1 98083918 MBNBSWPKDCSBHY-QQFZQELXSA-N 263.297 1.716 50 1 CDGF O=C(O)[C@@H]1CS[C@H](c2ccco2)N1C(=O)CCl 71319189 YMMOCIFRYUNLSZ-IMTBSYHQSA-N 275.713 1.546 50 1 CDGF C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1CCC2=O 653866749 QRKAJBMQQQHJPK-CBZIJGRNSA-N 298.191 1.792 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2nc(Cl)c[nH]c-2n1 587009359 BNRJVXMCUVQRCI-UHFFFAOYSA-N 288.138 1.548 50 1 CDGF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@]1(OO)CC=C(C)[C@H]21 238783731 DWMSVEWNVCVBJO-DKBOKBLXSA-N 278.304 1.600 50 1 CDGF Cc1ccc(/C=N/NC(=O)CCCCC(=O)NO)o1 95808555 SMDPQTGNAAEZDA-MDWZMJQESA-N 267.285 1.104 50 1 CDGF O=[P@]1(N(CCCl)CCCl)OC[C@@H]2CN21 105365322 PFIMHPQALJRFES-RBQAXLJTSA-N 259.073 1.589 50 1 CDGF C[C@@H]1CC[C@H]2C(=O)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 103105992 HFJBMFOATQIENK-LRZLWHNDSA-N 268.309 1.801 50 1 CDGF CN(N=O)C(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1 1857591764 HRAQOWLQTTUJES-SKDRFNHKSA-N 263.253 1.320 50 1 CDGF O=C(N/N=C/c1cccnc1Cl)c1ccccn1 95808849 LTNFBZQXQZNUJX-LZYBPNLTSA-N 260.684 1.894 50 1 CDGF O=C1C([N+](=O)[O-])=CC=C/C1=C\NNC(=O)c1cccs1 13126685 QGQDUIUKMUHANB-BQYQJAHWSA-N 291.288 1.166 50 3 CDGF CCO/C=N/NC(=O)c1ccc(/N=N/N(C)C)cc1 169322961 YLSLPBDXPQNWJB-CMPSIQMWSA-N 263.301 1.957 50 1 CDGF C=C1CC[C@@H]2[C@H](C=C(C)[C@H](O)C[C@@H]1OO)OC(=O)[C@]2(C)O 2356743228 LXPUHYVVRLPYNR-DGMCESFYSA-N 298.335 1.185 50 1 CDGF C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@H](O)C/C(C=O)=C\CC1 238775915 KRZGCHYWKCSEMT-BAXUPTGWSA-N 264.321 1.781 50 1 CDGF O=COCC1CCC(NC(=O)N(CCCl)N=O)CC1 5133450 SRQNUXJSEHVLFS-UHFFFAOYSA-N 291.735 1.650 50 1 CDGF O=[P@@]1(N(CCCl)CCCl)OCCCN1O 5134112 HCNUZNNWAONDMG-HNNXBMFYSA-N 277.088 1.986 50 1 CDGF COC1=C/C(=C/NNC(=O)c2cccs2)C=CC1=O 13118985 GJGCAMZLFYGRII-CMDGGOBGSA-N 276.317 1.536 50 3 CDGF Cn1nccc1/C=N\NC(=O)c1ccc(Cl)cc1 33310951 FPZUEVOZBNQBLD-ZSOIEALJSA-N 262.700 1.837 50 3 CDGF O=[P@]1(N(CCCl)CCCl)OC[C@@H]2C[N@]21 1857626785 PFIMHPQALJRFES-RJDJZPOESA-N 259.073 1.589 50 1 CDGF C[C@@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@@H]4CC[C@@H]1[C@@]23OO4 100861983 WXFFNXIOIMLRPI-KRDDUSRQSA-N 254.282 1.759 50 1 CDGF COc1ccc2cc(N[C@H](C)C(=O)NN)ccc2c1 5929840 SFPMRGQPONCORT-SECBINFHSA-N 259.309 1.639 50 1 CDGF C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCl)cc1 27889178 UAQNTRGDKCVWEP-MRVPVSSYSA-N 279.727 1.724 50 1 CDGF CC(C)Cc1ccc([C@@H](C)C(=O)NNC(=O)NO)cc1 84604336 FQDDMMWTQAEJMV-SNVBAGLBSA-N 279.340 1.708 50 1 CDGF N#CC1=CC=C2C=CC=C(O)[C@@H]2N1OP(=O)(O)O 100913059 LLWJIBYWGSKHQP-SNVBAGLBSA-N 268.165 1.040 50 1 CDGF C[C@@H](Cl)C(=O)Nc1ccc2c(c1)C[C@@H]1CC(=O)NN=C21 26273688 JOZWIAGRGLYPDK-VXNVDRBHSA-N 291.738 1.649 50 1 CDGF O=[S@@](c1ccccn1)[S@](=O)c1ccccn1 2356572788 OJBSUOAQBOJCEM-IYBDPMFKSA-N 252.320 1.307 50 1 CDGF CCOC(=O)c1cc([C@H]2OC[C@@H](O)[C@@H]2Cl)oc1C 28895620 TVKWGHCNCCCPIZ-DVVUODLYSA-N 274.700 1.804 50 1 CDGF CCC(=O)N[C@@H](C)C(=O)N(C)/N=N/c1ccc(C#N)cc1 40834944 UHVMUZLZRPLNGO-ZRQYBVSLSA-N 287.323 1.930 50 1 CDGF COc1cccc(Cc2nc3ccc(C(=O)NN)cc3[nH]2)c1 587931964 PUMJMANYMBXZNT-UHFFFAOYSA-N 296.330 1.766 50 1 CDGF COC(=O)[C@@H](Cl)c1nc2nc(O)nc(O)c2cc1C 587365526 DIRICNCNQZYTLN-LURJTMIESA-N 283.671 1.197 50 1 CDGF CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)NC(=O)N1 6782587 OGQQKFCDLVOBKT-UHFFFAOYSA-N 273.136 1.960 50 1 CDGF O=C(O)[C@@H]1CS[C@H](c2ccccc2)N1C(=O)CCl 71329823 BLUUWSZTJAJVTB-GXSJLCMTSA-N 285.752 1.953 50 1 CDGF Cc1ccc(-c2cnnc(NNC(=O)C(F)(F)F)n2)cc1 33865584 GFVVSVGMLNADKY-UHFFFAOYSA-N 297.240 1.852 50 1 CDGF CC1(C)CCC(=O)[C@@]2(C)OO[C@@H]3C[C@@]12CC[C@H]3O 102842542 QYJVCFQEMCWLHS-MHWZDGSBSA-N 254.326 1.996 50 1 CDGF C[C@@H]1[C@@H](O)C[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 102222968 JUOYGOHTZCDYRE-VYWHEQCQSA-N 298.335 1.366 50 1 CDGF C[C@@H]1[C@@H](O)C[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]32OO4 43524103 JUOYGOHTZCDYRE-ZJOWPRLJSA-N 298.335 1.366 50 1 CDGF CO[C@]12OO[C@](C)(CO)C=C1C(=O)C(C)(C)C(=O)C2(C)C 43677367 YWQJCXAEHRZGFJ-GJZGRUSLSA-N 298.335 1.173 50 1 CDGF C[C@@H]1CC[C@@H]2C(=O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 43278857 GJQCRJMQTWVCTK-DKIDVAODSA-N 282.292 1.328 50 1 CDGF COc1cc2c(cc1OC)O[C@H]1C=C(N)C(C#N)=C(N)[C@@H]1C2 101011846 HLNVUAYSPJVOQW-RNCFNFMXSA-N 299.330 1.216 50 1 CDGF O=c1sn(CCCl)c(=O)n1Cc1ccccc1 72175760 DXMMJJHGOGNKCJ-UHFFFAOYSA-N 270.741 1.359 50 1 CDGF Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C(C)C 169330049 ZXPUGLDUMUINPS-CXUHLZMHSA-N 286.335 1.580 50 1 CDGF COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 95809065 JQZGIWPBTJDQTR-XNTDXEJSSA-N 293.323 1.211 50 1 CDGF O=C(Nc1cccc(B(O)O)c1)c1ccc2ccccc2n1 169879895 NASHRVZENDCBNN-UHFFFAOYSA-N 292.103 1.167 50 1 CDGF CCC/C=N/NC(=O)/C=C1/Nc2ccccc2NC1=O 1857542292 AHEVVHAZCZTWFU-DAJAYKEYSA-N 272.308 1.837 50 1 CDGF CC(C)C(=O)NNc1nncc(-c2ccccc2)n1 1842283 INCLVYZRUBUTHT-UHFFFAOYSA-N 257.297 1.638 50 1 CDGF CO[C@H]1O[C@@]2(C)OO[C@@]13CCCC[C@@H]3C[C@@H]2CO 38158730 SAIHEYPCRNTJBL-NAWOPXAZSA-N 258.314 1.595 50 1 CDGF Cc1cc(C)n(CCC(=O)NNC=C2C=CC(=O)C=C2)n1 13126359 NBVVTROICNAICF-UHFFFAOYSA-N 286.335 1.090 50 3 CDGF COc1cc(OC)c(/C(C=O)=C\CO)cc1OC 14511314 VNJZIMNPESHAEJ-WTKPLQERSA-N 252.266 1.287 50 1 CDGF biogenic,in-vitro Cc1cccc(OC/C(N)=N/NC(=O)c2ccncc2)c1 6523102 QMMGRXCEQOXLLJ-UHFFFAOYSA-N 284.319 1.471 50 1 CDGF NC(=O)Cc1cccc(NC(=O)NCCCl)c1 29063424 YUQQCLFIUIRQPG-UHFFFAOYSA-N 255.705 1.075 50 1 CDGF N[C@H](CCl)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587010414 JZFRVEWVMIBIIV-ZCFIWIBFSA-N 275.717 1.048 50 1 CDGF O=C1C=C(OCCCl)C(=O)c2c(O)ccc(O)c21 1638223 PBJMPXQYIFEZNK-UHFFFAOYSA-N 268.652 1.616 50 1 CDGF CCOC(=O)CCSS(=O)(=O)C(F)(F)F 1862721 JAGZFIHHGJGTKQ-UHFFFAOYSA-N 266.262 1.522 50 1 CDGF O=C(CBr)N1C(=O)CC[C@]12CCCCC2=O 653767919 QFZDRADZUXYURX-NSHDSACASA-N 288.141 1.412 50 1 CDGF N[C@H](CCl)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587010128 GUWCFFHRUHRAPD-ZCFIWIBFSA-N 257.652 1.639 50 1 CDGF COC1=CC=C/C(=C\NNC(=O)NC2CCCCC2)C1=O 15952959 RKXAJHMFSYALQY-ZHACJKMWSA-N 291.351 1.676 50 3 CDGF O=C(CCl)N1CCC[C@@](O)(c2ccccc2)C1=O 26182379 AMQUINQWIJIOHM-CYBMUJFWSA-N 267.712 1.262 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1CC/C(C=O)=C/CC[C@@]1(C)O[C@@H]21 169298794 TZIPSCRSSJQDML-NDEJYMQJSA-N 262.305 1.941 50 1 CDGF O[C@H]1CCOP(NCCCl)N1CCCl 29470667 KBAQLVNTAURQRP-CVSPRKDYSA-N 261.089 1.321 50 1 CDGF Cc1ccccc1/C=N/NC(=O)CCCCC(=O)NO 95809055 UDZXUHNDMJGPKC-XNTDXEJSSA-N 277.324 1.511 50 1 CDGF O=COC[C@H]1CC[C@H](NC(=O)N(CCCl)N=O)CC1 299847067 SRQNUXJSEHVLFS-MGCOHNPYSA-N 291.735 1.650 50 1 CDGF NC(=O)c1cc(NCCCl)c([N+](=O)[O-])cc1[N+](=O)[O-] 26273133 VCEXFSOMHBRPGB-UHFFFAOYSA-N 288.647 1.253 50 1 CDGF O=C(CCCCCCC(=O)NN=C1CCCC1)NO 95808197 MOKMARSOQNOURJ-UHFFFAOYSA-N 269.345 1.879 50 1 CDGF N#CC1=C(N)Nc2nc(O)nc(O)c2[C@@H]1c1cccc(F)c1 1772616198 BHXGBHSMTZNVNU-SECBINFHSA-N 299.265 1.278 50 1 CDGF O=C(NCCCCl)Nc1ncc([N+](=O)[O-])s1 136562019 ZCEJORZVKCGSRB-UHFFFAOYSA-N 264.694 1.802 50 1 CDGF CN(C)CCSSCCNC(=O)c1cc[nH]n1 618009453 DGOLFOZDGVOCBK-UHFFFAOYSA-N 274.415 1.083 50 1 CDGF NNC(=O)c1ccc2nc(/C=C/c3ccc(N)cc3)[nH]c2c1 587251411 GGSGCWMEQLJNKW-FPYGCLRLSA-N 293.330 1.919 50 1 CDGF O=C(CCl)NNc1nncc(-c2ccccc2)n1 1842290 MZTZDAHYIBBUFT-UHFFFAOYSA-N 263.688 1.221 50 1 CDGF NNC(=O)c1cc(-c2cc(F)c(F)cc2F)[nH]n1 64600539 DAFFDBNIUYNBMZ-UHFFFAOYSA-N 256.187 1.098 50 1 CDGF C=C1[C@H](O)[C@@H](O)CC(C)(C)[C@]12CC=C(C=O)CC2 2356550063 BAMRASWZSGKHNY-YDHLFZDLSA-N 250.338 1.990 50 1 CDGF CCCC(=O)N/N=C1\CC2(CCN(C)CC2)O[C@H]1C 26502090 NWOLLVODPMIBDP-NUFCYMDASA-N 267.373 1.532 50 1 CDGF CC1=C[C@H](CCl)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@@H](O)[C@H]12 2356692299 QKJLLOAUPRZCST-XBQZJTFMSA-N 298.766 1.750 50 1 CDGF O=C(COc1ccc2c(c1)OCO2)N/N=C/c1ccc[nH]1 84690031 IYNMHJUZBFWMRO-FRKPEAEDSA-N 287.275 1.273 50 1 CDGF O=C(O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 95809339 CVOKETJDMKXDCF-RVDMUPIBSA-N 293.323 1.195 50 1 CDGF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CC[C@H](O)[C@H]3C[C@H]12 2356332030 ZKGFAIXNJVVISV-YGEZULPYSA-N 266.293 1.434 50 1 CDGF O=C(NN/C=N\Cc1ccccc1)c1ccncc1 28648347 QIJFDXVYCBNYQN-UHFFFAOYSA-N 254.293 1.545 50 1 CDGF N[C@H](CCl)c1nc2c(Br)ccnc2[nH]1 587009760 RDIGLLVTKIRYCU-RXMQYKEDSA-N 275.537 1.959 50 1 CDGF N#Cc1ccc(/C=N/NC(=O)c2cnccn2)cc1 45285939 TXDYLGKWCFPWFV-CAOOACKPSA-N 251.249 1.112 50 1 CDGF COc1cc(C=CC=O)cc(OC)c1OC(C)=O 2356497104 ZUJSHYQIANYKJH-UHFFFAOYSA-N 250.250 1.841 50 1 CDGF Cc1cc(C(=O)NNC2=CC(=O)CC(C)(C)C2)[nH]n1 169691530 DRUVDJMRPALCHB-UHFFFAOYSA-N 262.313 1.226 50 1 CDGF C[C@@H](NC(=O)c1c(Cl)cccc1Cl)B(O)O 170139058 SFHIEYAZCGSFNQ-RXMQYKEDSA-N 261.901 1.124 50 1 CDGF NNC(=O)c1ccc2nc(-c3ncccc3Cl)[nH]c2c1 587064817 HNECQPIVDOQVDM-UHFFFAOYSA-N 287.710 1.882 50 1 CDGF NS(=O)(=O)c1ccc2nc([C@@H](Cl)CCl)[nH]c2c1 587008933 SHRDKXHFMPINSG-LURJTMIESA-N 294.163 1.729 50 1 CDGF CC1(C)C(=O)C=C[C@]2(C)OO[C@@H](C=CCO)C[C@H]12 2356638484 FTRYHQLUJYRABP-WDMOLILDSA-N 252.310 1.795 50 1 CDGF C[C@@H](NC(=O)c1ccccc1-c1ccccc1)B(O)O 170139049 KSQKYYBTKYZZEJ-LLVKDONJSA-N 269.109 1.484 50 1 CDGF OB(O)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1 221590287 CYQJUWYAFMCLIQ-UHFFFAOYSA-N 299.526 1.707 50 1 CDGF COc1ccc(C(=O)N/N=C/c2cc(O)ccc2O)cc1 28565084 NVFYDLYBIFZINK-CXUHLZMHSA-N 286.287 1.870 50 1 CDGF CC(=O)N(C)/N=C1\CC2(CCN(C)CC2)O[C@H]1C 26502954 GAWJTXLJIILYAH-OKQWNRDOSA-N 253.346 1.094 50 1 CDGF O[C@@H]1CCOP(NCCCl)N1CCCl 5134331 KBAQLVNTAURQRP-SKKCEABJSA-N 261.089 1.321 50 1 CDGF CN(C)CCSSCCNC(=O)c1cncn1C 618009458 DJELGFXMNHXACP-UHFFFAOYSA-N 288.442 1.093 50 1 CDGF CC(=O)NN(C(=O)NCc1ccccc1)c1nccs1 8984 FESSJQFCDVESNE-UHFFFAOYSA-N 290.348 1.910 50 1 CDGF C=CCC1=C[C@@]23C[C@H](C(C)(C)O)O[C@]2(CC1=O)OO3 238757722 IWYBQNYTWANHQT-MRVWCRGKSA-N 266.293 1.418 50 1 CDGF C[C@@H]1CC[C@@H]2[C@]34OO[C@@](C)(CC[C@@H]13)O[C@@H]4O[C@@H](O)[C@]21CO1 101272023 BWDWMLPIQXEDCE-WFRYACETSA-N 298.335 1.320 50 1 CDGF COc1cc(C(=O)N/N=C/c2nc[nH]c2C)ccc1O 13864047 YQWUQJNYLBOTON-OMCISZLKSA-N 274.280 1.196 50 1 CDGF N#CCC(=O)N/N=C/c1c[nH]c2cccc([N+](=O)[O-])c12 1857648809 WJRNHSQYVMMQDQ-VIZOYTHASA-N 271.236 1.440 50 1 CDGF C[C@H](C[C@H]1NC(=O)C(C)(C)[C@H]1O)C(Cl)Cl 85662450 LAJOJYACHKZCLJ-QYNIQEEDSA-N 254.157 1.702 50 1 CDGF O=C(CCCCCCC(=O)N/N=C/c1ccccn1)NO 95808221 OTNFJLQEPUTTFS-LFIBNONCSA-N 292.339 1.378 50 1 CDGF Cc1cnc2[nH]c(CCNC(=O)CBr)nc2c1 586971782 YUWOMWSHUKQSAM-UHFFFAOYSA-N 297.156 1.320 50 1 CDGF COc1ccc2cc(N[C@@H](C)C(=O)NN)ccc2c1 5929371 SFPMRGQPONCORT-VIFPVBQESA-N 259.309 1.639 50 1 CDGF COC(=O)NNc1nnnc2c1sc1nc(C)ccc12 29391164 SIUMANKXFOQYCU-UHFFFAOYSA-N 290.308 1.626 50 1 CDGF NNC(=O)c1cccnc1SCc1ccccc1 71784147 PCXHZMKTQZIFRJ-UHFFFAOYSA-N 259.334 1.977 50 1 CDGF CC1=NN[C@@H]2OC(N)=C(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@@H]12 40392867 FDWHCORYBBFHGK-UMVBOHGHSA-N 298.302 1.144 50 1 CDGF O=C1Oc2ccc([N+](=O)[O-])cc2N/C1=C\C(=O)C1CC1 1857758500 NLXHFOQYSZPGAG-POHAHGRESA-N 274.232 1.789 50 1 CDGF C[S@](=O)c1ccc(N2C[C@@H](CCl)OC2=O)cc1 11524435 LMUYSOZBLPXGBM-VVVCHXIZSA-N 273.741 1.988 50 1 CDGF N#CC1=Cc2cccc(OC[C@H]3CNCCO3)c2OC1 13779595 YPZUBLHVIMPGGR-CYBMUJFWSA-N 272.304 1.353 50 1 CDGF C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C=C[C@@](C)(OO3)O[C@@H]4C[C@H]12 238740525 IIVUOUVARNRBJN-RBLPLQEDSA-N 278.304 1.886 50 1 CDGF O=C(N/N=C/c1ccco1)c1n[nH]cc1Br 973471 GMTTVLQCGQURMN-NYYWCZLTSA-N 283.085 1.529 50 3 CDGF O=C(NNCc1ccc(O)c(O)c1O)c1ccccc1 1772653202 MMUNIUXTVZOGQG-UHFFFAOYSA-N 274.276 1.238 50 1 CDGF O=C1CC[C@@H](C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)N1 1911573152 YVQDMVRLOBNAAU-GBYSLYJZSA-N 299.252 1.434 50 1 CDGF CC(C)(CC(=O)O)Cc1nc2ccc(C(=O)NN)cc2[nH]1 587956371 YTIOYBCQXNOIEH-UHFFFAOYSA-N 290.323 1.210 50 1 CDGF COC1=CC(=O)C=C/C1=N\NC(=O)Cc1ccccc1 3922141 RVUBDWIQXQBPBE-DTQAZKPQSA-N 270.288 1.371 50 1 CDGF in-vitro C=C(C)CNC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 28979880 XUSCGQWLOKSKHS-WUXMJOGZSA-N 252.230 1.397 50 1 CDGF C=C1CC[C@@H]2[C@@H](/C=C(\C)[C@H](O)C[C@H]1OO)OC(=O)[C@]2(C)O 238755382 LXPUHYVVRLPYNR-PXUZHSMOSA-N 298.335 1.185 50 1 CDGF O=C(N/N=C\c1ccccc1)Nc1nnc(S)s1 95584538 LENKNOYOCGHKCP-WDZFZDKYSA-N 279.350 1.982 50 1 CDGF CCNC1=C(C#N)C(=N)C[C@@H]2Oc3cc(O)c(O)cc3C[C@@H]12 34804516 FWGQASWHWIZGQS-PSLIRLAXSA-N 299.330 1.828 50 1 CDGF Oc1nc(O)c2cc3c(nc2n1)C[C@H]3CBr 587365765 HCELWOCFNODKOS-BYPYZUCNSA-N 282.097 1.471 50 1 CDGF OCC1=CC=C(COc2ccc(O)nn2)SS1 5974219 JIFCALVERUCQPM-UHFFFAOYSA-N 270.335 1.716 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H]2[C@@H](C)C(=O)C[C@@H]12 13386263 RXUIKPFKVDKIDO-NSYGQOSMSA-N 298.766 1.689 50 1 CDGF endogenous,in-man CCc1cc(=O)oc2nc([C@H](F)Cl)[nH]c(=O)c12 66076022 MXIGPXSKAIBZSP-ZETCQYMHSA-N 258.636 1.646 50 1 CDGF C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cnccn1 28964345 AOFURIPDHPUPEV-CXUHLZMHSA-N 285.263 1.539 50 1 CDGF CN(C)C(=O)c1ccc2nc([C@H](N)CCl)[nH]c2c1 587010739 NUJUNNBOVALRTJ-MRVPVSSYSA-N 266.732 1.503 50 1 CDGF CC#CC#CC#CC#C/C=C/[C@H](Cl)COC(C)=O 13386599 VVHDHSHPYVYIFL-RUMSDORHSA-N 258.704 1.747 50 1 CDGF Nc1nc(OCc2cccc(CN=C=O)c2)c2nc[nH]c2n1 653723555 SDEPNTZGYWAQES-UHFFFAOYSA-N 296.290 1.350 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@H](O)[C@]21CO1 169371410 BWDWMLPIQXEDCE-LIGVGNTNSA-N 298.335 1.320 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@]3(CO)CCCC(=C)[C@@]3(OO)C[C@H]12 2356689398 HYURSACTXJFCCY-UXOAXIEHSA-N 280.320 1.825 50 1 CDGF NS(=O)(=O)c1cccc2nc([C@@H](Cl)CCl)[nH]c12 587009289 ZKAMTPHTJFYIOC-YFKPBYRVSA-N 294.163 1.729 50 1 CDGF CN(C)CCSSCCNC(=O)c1ccncc1 618007627 CMGYVINARVKHHS-UHFFFAOYSA-N 285.438 1.754 50 1 CDGF CC(C)[C@](C)(O)c1nc2ccc(C(=O)NN)cc2[nH]1 586890563 RACQFEYDPWTQBQ-ZDUSSCGKSA-N 262.313 1.030 50 1 CDGF C[C@@H]1CC[C@H]2C(=O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4 169340739 GJQCRJMQTWVCTK-HQYDULASSA-N 282.292 1.328 50 1 CDGF C[C@@H]1[C@H]2C=C[C@@](C)(OO2)[C@@]1(C)CCC1=C[C@H](O)OC1=O 2356389858 JUWDFVVQRRCPAB-MXMAQPRASA-N 280.320 1.870 50 1 CDGF O=C(O)CCCNC(=O)N/N=C/c1ccc(Cl)cc1 28642865 VWLQDKRVHVCLNH-OVCLIPMQSA-N 283.715 1.838 50 1 CDGF COc1cc2nc(C(C)(C)NC(=O)CCl)[nH]c2cn1 587009985 YJQRGVFHGPLVNG-UHFFFAOYSA-N 282.731 1.557 50 1 CDGF COC(=O)c1ccc(C(=O)NN)cc1-n1c(C)ccc1C 145175099 LNTYOVVRKACJLE-UHFFFAOYSA-N 287.319 1.484 50 1 CDGF C[C@@H]1CC[C@H]2[C@@]3(CO3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 58682925 YRHDWSONYNOKDK-XEBJWQRVSA-N 296.319 1.528 50 1 CDGF CN(C)CCSSCCNC(=O)c1cn[nH]c1 618010365 VKNYCAQVDCPSBX-UHFFFAOYSA-N 274.415 1.083 50 1 CDGF N#CC1=C(N)OC2=C(C(=O)CC2)[C@@H]1c1cccc(C#N)c1 653829519 PFRHCQLECUSNFF-CQSZACIVSA-N 277.283 1.983 50 1 CDGF Oc1nc(O)c2cc(CCCl)c(CCl)nc2n1 587369090 UJYUMJWBZOMJDG-UHFFFAOYSA-N 274.107 1.956 50 1 CDGF C=C1C(=O)O[C@@H]2CC[C@H](CBr)[C@]12OC 1772573675 FDSBLRZTAXSQEC-NQMVMOMDSA-N 261.115 1.658 50 1 CDGF CC1=C(C(=O)O)[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1 39152860 YUNUPXLLGHNNNK-UOVKNHIHSA-N 260.289 1.758 50 1 CDGF Cc1cn(Cc2ccc(/C=C/C#N)cc2)c(=O)[nH]c1=O 33817747 SMSDTFOYVBQUNY-NSCUHMNNSA-N 267.288 1.430 50 1 CDGF Cc1nc(C)c(CN2CCN(C(=O)CCl)CC2)nc1C 40977522 GCULNWJEFXWLOT-UHFFFAOYSA-N 296.802 1.285 50 1 CDGF CC[C@@]1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)[C@]2(O)OO1 85734410 QOKYQZNVJVFQNL-LSDHHAIUSA-N 282.336 1.936 50 1 CDGF COC1=C/C(=C/NNC(=O)NC2CCCCC2)C=CC1=O 13122202 JXMFUONQQMFZCF-ZHACJKMWSA-N 291.351 1.676 50 3 CDGF Cc1ccc(N2C(=O)NC(=O)[C@H](Br)[C@H]2N)cc1 207493081 BLCMTFKRURYDLO-BDAKNGLRSA-N 298.140 1.100 50 1 CDGF O=[P@]1(c2ccccc2)NC[C@H](Br)CO1 1557627 PROPPBUGOOTKQN-RTHLEPHNSA-N 276.070 1.888 50 1 CDGF C[C@@H]1[C@H]2C=C[C@@](C)(OO2)[C@]1(C)CCC1=C[C@H](O)OC1=O 2356389857 JUWDFVVQRRCPAB-LBEULSOHSA-N 280.320 1.870 50 1 CDGF O=C(Cc1cccs1)N[C@H](B(O)O)c1ccccc1 169748509 LGJCDEZMANATFA-ZDUSSCGKSA-N 275.138 1.160 50 1 CDGF in-vivo O=C(N/N=C/c1ccc[nH]1)[C@H]1Cc2ccccc2O1 84738853 MXYHKQHPICRNGR-BPKVKKHESA-N 255.277 1.469 50 1 CDGF CN(C)CCSSCCNC(=O)c1cccn1C 618008303 XQXDBFMNCHIXDC-UHFFFAOYSA-N 287.454 1.698 50 1 CDGF N[C@H](CCl)c1nc2ccnc(Br)c2[nH]1 587011397 RQEGLARMYGMEEL-SCSAIBSYSA-N 275.537 1.959 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C(=O)CC(C=O)=CCC1 2356657962 ZHAFMPQRRXIWJC-DDTOSNHZSA-N 262.305 1.989 50 1 CDGF CC(=O)N(C)CC[S@@](=O)CCCCN=C=S 1857597672 XMCLUDWVNRAUGQ-INIZCTEOSA-N 262.400 1.096 50 1 CDGF Cc1cnc2c(c1)C(=O)[C@@H]1N=CC=C(/C=C/C#N)[C@H]1C2=O 1857583904 RMXYCXGTBDQMLP-SDEBIZQBSA-N 277.283 1.844 50 1 CDGF O=C(OC[C@@H](O)CBr)c1ccccc1 2032347 WPROCBDMOWIRCU-VIFPVBQESA-N 259.099 1.599 50 1 CDGF O=[P@](O)(NCCCl)OCCCNCCCl 26575736 VOITTZLEFGJMKV-UHFFFAOYSA-N 279.104 1.150 50 1 CDGF CC(=O)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@@]3(C)OO[C@]21C(=O)O3 28536551 CKWHFVPMPAPBRL-VYHWLMCUSA-N 268.309 1.992 50 1 CDGF CC(/C=C/c1ccc(Cl)cc1)=N\OCC(=O)NN 49088331 UQPWKDXZEBOTAO-PHDAYQIUSA-N 267.716 1.736 50 1 CDGF NNC(=O)c1ccc2nc(Cc3cc(N)ccc3F)[nH]c2c1 587140848 HBYGPKWWCMZFDP-UHFFFAOYSA-N 299.309 1.479 50 1 CDGF COc1cc(/C=C/C=O)c(OC)c(OC)c1OC 14762083 JUIAYCOXGQGLKM-AATRIKPKSA-N 252.266 1.933 50 1 CDGF Cn1ncc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-] 43356607 KSXUNCJCEFPOLI-UHFFFAOYSA-N 296.178 1.753 50 1 CDGF C[C@@H]1C=C(C=O)[C@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 100779204 XXMVNOYKYOCDTD-NGBXAZJTSA-N 250.338 1.990 50 1 CDGF endogenous,in-man CO[C@@H](C(=O)NNC(C)=C1C=CC(=O)C=C1)c1ccccc1 13124275 VFUQTFHVCWQEOE-MRXNPFEDSA-N 298.342 1.964 50 3 CDGF C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C=O)C[C@@H](O)[C@@H]12 169370685 DABORJCHZSJBJP-WSTDJFBDSA-N 262.305 1.701 50 1 CDGF N#C/C(=N/Nc1c(Cl)cccc1Cl)C(=O)NN 13111738 YHCVNWRRYQVTIU-CHHVJCJISA-N 272.095 1.275 50 1 CDGF Cn1ccc(C(=O)NN/C=C2\C=Nc3ccccc32)n1 15879911 YNDZVOAIESQSSV-MDZDMXLPSA-N 267.292 1.412 50 3 CDGF CCCOC(=O)/C=C/CI 169346953 NDGKYZXGFLWIEX-ONEGZZNKSA-N 254.067 1.931 50 1 CDGF O=C(N/N=C/c1ccc2c(c1)CCO2)c1ccccn1 54860555 PHFCAGHJDVNOHE-LICLKQGHSA-N 267.288 1.780 50 1 CDGF Cc1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)n1 2082736 QSSONRPIAGDUMJ-LZYBPNLTSA-N 283.287 1.883 50 3 CDGF O[C@@H]1C[C@@H]2[C@@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F 100114813 USSVIHRJYFGQCJ-TXICZTDVSA-N 283.599 1.810 50 1 CDGF Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C#N)=C(N)OC2=C1CCN2 4181368 OKOSTLVUIWCGJO-INIZCTEOSA-N 294.314 1.114 50 1 CDGF CCCCSC[C@H](NC(C)=O)C(=O)CCl 27629351 NEUOQCBPTPKGLA-VIFPVBQESA-N 251.779 1.832 50 1 CDGF C=C1C(=O)O[C@@H]2C3=C[C@@H]4OO[C@@]3(CC[C@@H]12)C(C)(C)C4=O 66252738 NMXXTJXRQIYUIO-UBOXLASSSA-N 276.288 1.483 50 1 CDGF N#Cc1cccc(NCC(=O)N/N=C/c2ccncc2)c1 201287934 XLXCRKHJWDKJJL-VXLYETTFSA-N 279.303 1.515 50 1 CDGF CC1=C[C@@H](O)[C@H]2[C@H](CC(C=O)=CCC1)OC(=O)[C@H]2C 1857748563 LIJQWAJRNJAWDC-GHYVTOPFSA-N 264.321 1.781 50 1 CDGF CC(=CC=CC=CC1=C(C)C(=O)OC1=O)CC(=O)O 2356511687 GVPKNZKEEGUVAT-UHFFFAOYSA-N 262.261 1.920 50 1 CDGF COc1ccc2ccc(=O)oc2c1[C@H](O)C=C(C)C=O 2356706581 MFLCLMHBOLWTHH-LLVKDONJSA-N 274.272 1.980 50 1 CDGF CN(C)CCCNP(=O)([N@@]1CC1(C)C)[N@@]1CC1(C)C 1857536037 CVPICLKNZLXHGB-IRXDYDNUSA-N 288.376 1.824 50 1 CDGF CCOc1cc2c(cc1O)C[C@@H]1C(N)=C(C#N)C(N)=C[C@@H]1O2 101033670 GRLRWUYUMUSJFS-XPTSAGLGSA-N 299.330 1.303 50 1 CDGF COc1cc(/C=C\c2cccc(B(O)O)c2)cc(OC)c1 220118686 XBDACXZNWJDCTO-SREVYHEPSA-N 284.120 1.554 50 1 CDGF C[C@H](Br)c1nc2c(O)nc(O)nc2[nH]1 587007844 FHIAWCAAXJCSAP-REOHCLBHSA-N 259.063 1.220 50 1 CDGF O=C(CNc1ccc(F)cc1)N/N=C/c1ccncc1 252170 VMAXSMDCALUDGQ-GIJQJNRQSA-N 272.283 1.783 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@H]2[C@@H](C)C(=O)C[C@@H]12 13386265 RXUIKPFKVDKIDO-JFAQIYNCSA-N 298.766 1.689 50 1 CDGF in-man CCC#C[N@+]1(Cc2ccc([C@H](N)N=O)nc2)COO1 957902462 FUOUMNSZOCDYFK-WBMJQRKESA-N 263.277 1.327 50 1 CDGF NS(=O)(=O)c1cccc2nc(CBr)[nH]c12 586972087 GAOXINOWXCPKIZ-UHFFFAOYSA-N 290.142 1.105 50 1 CDGF Cc1cnc2c(c1)C(=O)[C@@H]1N=CC=C(/C=C/C#N)[C@@H]1C2=O 1857583906 RMXYCXGTBDQMLP-ZJRBINPNSA-N 277.283 1.844 50 1 CDGF N=c1[nH]c2nc(CBr)nc-2c(Cl)[nH]1 586971125 MHMZBYOPDOEMJI-UHFFFAOYSA-N 262.498 1.265 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]13COO[C@@H]1CC[C@@](C)(O)[C@@H]23 2356421195 BXNUUCLSISCEEV-HTKHVQBFSA-N 280.320 1.356 50 1 CDGF CCOc1cc2c(cc1O)C[C@H]1C(N)=C(C#N)C(N)=C[C@@H]1O2 101033667 GRLRWUYUMUSJFS-OTYXRUKQSA-N 299.330 1.303 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)[C@@]1(OO)CC=C(C)[C@H]21 2356595418 FYRYMWMYRKGLMQ-OKWIKPQFSA-N 278.304 1.600 50 1 CDGF O=C1OC(=O)[C@H]2[C@H]1[C@@H]1C[C@H](COC3CCCCC3)[C@H]2O1 42784535 PLCREQBMJIJQDK-YBPUZQHNSA-N 280.320 1.439 50 1 CDGF O=C(N/N=C/c1cccnc1)C1=NN[C@@H]2CCCC[C@@H]12 95594817 ILSSIPDKDINABL-RTJZQMKSSA-N 271.324 1.050 50 1 CDGF N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=N)C(C#N)C#N 169685022 HIHJOMKUCBPNFS-NEJHMAHISA-N 281.231 1.891 50 1 CDGF CC(=O)O[C@H]1CC[C@H](NC(=O)N(CCCl)N=O)CC1 299846659 JJAWJZKHNWZGJD-MGCOHNPYSA-N 291.735 1.793 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)[C@@H](O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 169339276 BWDWMLPIQXEDCE-RMJJBCDNSA-N 298.335 1.320 50 1 CDGF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CC[C@](C)(O)[C@H]3C[C@@H]12 2356649350 JPJJVAXMKUXVAG-SIJPQNPESA-N 280.320 1.824 50 1 CDGF CC1(C)O[C@H]1C(=O)C=C(C=O)C1CCC(C(=O)O)CC1 2356731960 ONEGFRCEZYDTTB-ZPPKWKGLSA-N 280.320 1.749 50 1 CDGF O=[N+]([O-])O[C@@H]1CC[C@H](Br)[C@@H]2CC[C@@H]1O2 169721942 KLUZIRRRZFQGPA-DKXJUACHSA-N 266.091 1.668 50 1 CDGF O=C1O[C@@H]2[C@@H](I)[C@@H]3[C@H]4CC[C@@H]3[C@H]1[C@H]24 195499486 AXJLIBVTGUIXGP-LFKQKWFHSA-N 290.100 1.617 50 1 CDGF COc1cc(/C=C/C=O)cc(OC)c1OC(C)=O 34565005 ZUJSHYQIANYKJH-SNAWJCMRSA-N 250.250 1.841 50 1 CDGF in-vitro CC1=NNC(=O)[C@@H]1CC(=O)N/N=C\C(C)=C\c1ccccc1 100508050 WSLXQYSLUCBUPJ-OUTGECQSSA-N 298.346 1.704 50 1 CDGF CC1=C[C@@]23OO[C@@]14CC[C@](C)(O)[C@H]4CC2=C(C)C(=O)O3 2356666490 AKJVHPBIMFSEHU-UQOMUDLDSA-N 278.304 1.768 50 1 CDGF Oc1nc(O)c2nc(CCCCBr)[nH]c2n1 586972573 XBBPOQOXVFEDBQ-UHFFFAOYSA-N 287.117 1.482 50 1 CDGF CCCC(=O)N(C)/N=C1\CC2(CCN(C)CC2)O[C@H]1C 26508632 VZBLUGNXHNMSLN-UJUPCEQOSA-N 281.400 1.874 50 1 CDGF C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C=C(C)CC[C@H]1OO 2356768584 SUOIJKKBQZQUME-RFQIPJPRSA-N 280.320 1.990 50 1 CDGF Cc1cc2c(cc1F)[C@@H](c1cc(B(O)O)ccc1C)NCC2 962294280 BJRVDNOGJDSIDN-QGZVFWFLSA-N 299.154 1.357 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CCC(=C)[C@]3(OO)C[C@H]12 2356495033 BQOHWXIYPOOARZ-URFZWBKFSA-N 280.320 1.824 50 1 CDGF C=C1[C@@H]2CC=C(C=O)[C@](O)(C=O)[C@@]2(C)CC[C@]1(C)O 2356571363 PCQFMKXFLBIDDB-ZQDZILKHSA-N 264.321 1.169 50 1 CDGF C=C1C(=O)O[C@H]2CC(=C)[C@H](OO)CC/C(C)=C/[C@@H](O)[C@H]12 238748959 SUOIJKKBQZQUME-RFPYWGSLSA-N 280.320 1.990 50 1 CDGF C=CC[S@](=O)CC=CSSC[C@H](N)C(=O)O 2356471375 URBPKPSYQPHFAT-PWJLMRLQSA-N 281.424 1.228 50 1 CDGF CC(C)[C@@](C)(O)c1nc2ccc(C(=O)NN)cc2[nH]1 586890561 RACQFEYDPWTQBQ-CYBMUJFWSA-N 262.313 1.030 50 1 CDGF CC1=C2[C@H](C[C@]3(C)C(=C(C=O)[C@H]4C[C@H]43)[C@H]2O)OC1=O 66104391 UGOMZSBOIHRNKE-BVWZFGMISA-N 260.289 1.144 50 1 CDGF O=C(N/N=C/c1ccncc1)c1cc2ccccc2oc1=O 1857760372 SSPQPTHVJSSZQL-VCHYOVAHSA-N 293.282 1.952 50 1 CDGF COCC(=O)NNc1[nH]c(-c2ccccc2)cc1C#N 40915542 KZRNGYGHAOAZBW-UHFFFAOYSA-N 270.292 1.643 50 1 CDGF Cc1nn(C)c2c1[C@H](c1ccc(C#N)cc1)C(C#N)=C(N)O2 1772614026 VGLXRXMMUCHJJJ-CQSZACIVSA-N 291.314 1.818 50 1 CDGF Oc1nncc2nc(/C=C/CBr)[nH]c12 586973373 IVVIEURXSOZPBP-OWOJBTEDSA-N 255.075 1.467 50 1 CDGF Oc1nc(O)c2ccc(CCCBr)nc2n1 587367483 WQWSCLMKOGRGNC-UHFFFAOYSA-N 284.113 1.764 50 1 CDGF CC(=O)NN(C(=O)NCc1ccccc1)c1ccccn1 29241122 NZSIHAGNVQIVGO-UHFFFAOYSA-N 284.319 1.849 50 1 CDGF N#CC(C#N)=Cc1ccc(NC(=O)CCC(=O)O)cc1 14944532 VNUISCLXMOOGIR-UHFFFAOYSA-N 269.260 1.920 50 1 CDGF Nc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)ccc1O 40935757 BDFZANSFOMIITG-MKMNVTDBSA-N 290.235 1.240 50 1 CDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@@H](OC)[C@H](O)[C@@H]12 238772515 LLBLIKFCCYKNDS-UOBLYFCASA-N 292.331 1.326 50 1 CDGF C[C@@]1(CCl)CCc2cc3c(O)nc(O)nc3nc21 587368254 FFZFGZKODYNUHL-LBPRGKRZSA-N 265.700 1.879 50 1 CDGF O=C1CSSCC(=O)Nc2ccccc2N1 1643646 XYRIFLSBRZJJRD-UHFFFAOYSA-N 254.336 1.959 50 1 CDGF NNC(=O)c1cnc(-c2ccccc2)nc1C(F)(F)F 103992246 QLDCRXSDECINSO-UHFFFAOYSA-N 282.225 1.766 50 1 CDGF O=C(O)CN=C1C(=O)c2ccccc2C(=O)[C@@H]1Cl 2356876570 ZLZYIHIXAJHKCY-SECBINFHSA-N 265.652 1.199 50 1 CDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1ccccc1 40864491 FAFWEIODPPPWIB-CQSZACIVSA-N 283.331 1.904 50 1 CDGF CCO[C@H]1NC(/N=C/c2ccc(OC)cc2)=C(C#N)[C@@H]1C#N 18168222 KSCNNVYHYRIWMR-DQFKJYDESA-N 296.330 1.955 50 1 CDGF O=C(/N=C/c1ccc(O)c(O)c1O)NNc1ccccc1 98084396 VGLJRRNGXHNQER-OVCLIPMQSA-N 287.275 1.959 50 1 CDGF CC1(C)OC(=O)[C@H]2C[C@@H](O)[C@H](Br)C[C@H]21 103214025 MPBDUEXPPMIGCC-LXGUWJNJSA-N 263.131 1.472 50 1 CDGF CC(=O)Nc1ccc(/C=N\NC(=O)c2ccncc2)cc1 32011006 AJVLFJSIRGWTDJ-YVLHZVERSA-N 282.303 1.804 50 1 CDGF CN(C)CCCNP(=O)(N1CC1(C)C)N1CC1(C)C 44323033 CVPICLKNZLXHGB-UHFFFAOYSA-N 288.376 1.824 50 1 CDGF C[C@H](CCl)n1c(=O)c2ccccc2n1S(C)(=O)=O 95600127 PWVCMLQAIRKDLN-MRVPVSSYSA-N 288.756 1.411 50 3 CDGF NNC(=O)c1[nH]nc2c1C[C@H](C1CCCCC1)CC2 36387420 LOHQDTIZANEYAN-SNVBAGLBSA-N 262.357 1.698 50 3 CDGF O=C(O)CCCCCC(=O)N/N=C/c1ccc(CO)o1 95809745 YTECIVCYYMSLDZ-RIYZIHGNSA-N 282.296 1.257 50 1 CDGF CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(C=O)[C@]2(O)C=O 13485593 AMHCJQBKGMEAAJ-PAPYEOQZSA-N 266.337 1.249 50 1 CDGF O=C(N/N=C/c1ccc(O)c(O)c1O)Nc1ccccc1 98082437 VKJYSKKTGHAQPO-OVCLIPMQSA-N 287.275 1.959 50 1 CDGF C[C@@H]1CC[C@H]2[C@@](C)(CO)O[C@@H]3O[C@]4(C)CC[C@H]1[C@@]23OO4 103024822 HTFOUQNUBKRUNT-LLMNZUDISA-N 284.352 1.983 50 1 CDGF Nc1ncnc2[nH]c(/C=C/CBr)nc12 586973537 LBPHOCJFSNHGNW-OWOJBTEDSA-N 254.091 1.343 50 1 CDGF N#CC1=Cc2cccc(OC[C@@H]3CNCCO3)c2CC1 13779592 JXVIIJRTZNVEBC-AWEZNQCLSA-N 270.332 1.907 50 1 CDGF O=NN(CCF)C(=O)N[C@H]1CC[C@@H](C(=O)O)CC1 101200232 YTWIKXYJTKQLDW-ZKCHVHJHSA-N 261.253 1.292 50 1 CDGF CN(C)CCSSCCCNC(=O)c1cn[nH]c1 618010437 XCIMPHVRSGPPGX-UHFFFAOYSA-N 288.442 1.473 50 1 CDGF CS(=O)(=O)c1ccc(N2C[C@H](CCl)OC2=O)cc1 11524452 UKCBWRGPXGMDDG-VIFPVBQESA-N 289.740 1.654 50 1 CDGF CC1=C[C@H](O)[C@@H]2[C@@H](CC(C=O)=CCC1)OC(=O)[C@@H]2C 2356780104 LIJQWAJRNJAWDC-YXCITZCRSA-N 264.321 1.781 50 1 CDGF N[C@H](CCl)c1nc2nc(Br)c[nH]c-2n1 587010353 JJNAGBXERZGUQW-GSVOUGTGSA-N 276.525 1.306 50 1 CDGF O=C(Cc1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])o1 27183216 XBYZXQAZMZXQSV-UHFFFAOYSA-N 289.247 1.192 50 1 CDGF CO[C@H]1CCO[P@](=O)(NCCCl)N1CCCl 28766179 RWTBNEHVKWJYTK-ZKANADHPSA-N 291.115 1.857 50 1 CDGF Cc1cn([C@H]2C[C@@H]3[C@@H](Cl)C[C@H]2[C@H]3CO)c(=O)nc1O 473119747 MIFADJKJHHRGFI-QHZLYTNSSA-N 284.743 1.054 50 1 CDGF O=C1OC(=O)[C@H]2[C@H]3O[C@@H](C=C3COC3CCCCC3)[C@H]12 195042908 SDYLONOACYEYFS-RVMXOQNASA-N 278.304 1.359 50 1 CDGF C[C@@H](N)[C@]1(CCl)c2ccsc2CCN1C(N)=O 962719561 XGPNRHKANTZJSA-RDDDGLTNSA-N 273.789 1.466 50 1 CDGF N#C/C(=C\c1ccc(O)c(O)c1)C(=N)C(C#N)C#N 169685023 AKTXASBDBOSAKZ-NEJHMAHISA-N 252.233 1.688 50 1 CDGF COOSc1nnnn1CC(=O)CCc1ccccc1 89455808 PTXCTHIPNOIAKF-UHFFFAOYSA-N 294.336 1.460 50 1 CDGF NNC(=O)c1ccc2nc(/C=C\c3ccc(N)cc3)[nH]c2c1 587251410 GGSGCWMEQLJNKW-BAQGIRSFSA-N 293.330 1.919 50 1 CDGF Cc1cc(NC(=O)Cn2cc(CCCCl)nn2)no1 169326784 ZSCNDHDGLDTQCS-UHFFFAOYSA-N 283.719 1.385 50 1 CDGF Nc1ncnc2[nH]c(/C=C\CBr)nc12 586973540 LBPHOCJFSNHGNW-UPHRSURJSA-N 254.091 1.343 50 1 CDGF COOCc1ncn(CC(=O)CCc2ccccc2)n1 89455775 ZUALHHDLRPTGCF-UHFFFAOYSA-N 275.308 1.558 50 1 CDGF COc1cc(C=CC=O)cc2c1O[C@H](C(C)(C)O)C2 2356374875 IUYQXZUODYUOIG-ZDUSSCGKSA-N 262.305 1.982 50 1 CDGF O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccco1 169352099 PBBSJZZVCCQSBU-OQLLNIDSSA-N 298.258 1.332 50 1 CDGF N=C(NNC(=O)c1nc2ccccc2s1)c1ccccn1 1658459 OXCNPSRJNIOXPR-UHFFFAOYSA-N 297.343 1.951 50 1 CDGF CC(=O)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@]3(C)OO[C@]21[C@H](OC=O)O3 101676495 ZPLAEYFSCSICSG-OJVJDFQCSA-N 298.335 1.964 50 1 CDGF CC(C)(C)c1ccc(-n2ncc(C(=O)NN)c2N)cc1 101347180 QDZPSCMENKRQHE-UHFFFAOYSA-N 273.340 1.356 50 1 CDGF C[C@H](O)CN(C(=O)NCCCl)C1CCCCC1 26393962 FWCHVGWPXDFAMR-JTQLQIEISA-N 262.781 1.950 50 1 CDGF CC1=C(/C=C/C=C\C=C(/C)CC(=O)O)C(=O)OC1=O 85950218 GVPKNZKEEGUVAT-SNIIRKHRSA-N 262.261 1.920 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@H]2[C@@H]1CC(=O)[C@@H]2C 257537167 RXUIKPFKVDKIDO-OWMPLXDVSA-N 298.766 1.689 50 1 CDGF endogenous,in-man N#Cc1ncc(-c2nc3ccc(C(=O)NN)cc3[nH]2)s1 587020852 BURPYXZDHDURQZ-UHFFFAOYSA-N 284.304 1.162 50 1 CDGF NNC(=O)[C@H]1CCCN(c2c(Cl)cncc2Cl)C1 957611455 VLWZTKWJQGFLCI-ZETCQYMHSA-N 289.166 1.595 50 1 CDGF CC1=C(C#N)[C@H]2C(=C(N)Oc3ccccc32)C(N)=N1 1648900 QFTSDNXSBVPGCK-NSHDSACASA-N 252.277 1.501 50 1 CDGF O=C(OC[C@H](O)CBr)c1ccccc1 2032345 WPROCBDMOWIRCU-SECBINFHSA-N 259.099 1.599 50 1 CDGF CC1(C)CC(=O)C=C(NCC(=O)N/N=C\c2ccccc2)C1 101863040 SZQQBQJYFUDITP-ODLFYWEKSA-N 299.374 1.999 50 1 CDGF Oc1cc2c(cc1O)C[C@@H](NCCBr)CC2 29556514 ROHPETDCOADCAX-JTQLQIEISA-N 286.169 1.940 50 1 CDGF C[C@H]1[C@@H]2CC[C@]3(C)OO[C@@]24[C@H](OC(=O)[C@H](C)[C@@H]4C[C@H]1O)O3 44032100 JUOYGOHTZCDYRE-CFNKFBJZSA-N 298.335 1.366 50 1 CDGF CCOc1cc(-c2cccc(F)c2)nn1C(=O)NN 587872480 YIVKHJQABRZJMR-UHFFFAOYSA-N 264.260 1.519 50 1 CDGF C/N=C/[C@@H](Cl)NS(=O)(=O)c1ccc(C)cc1 169718366 GLWUPADAJCJZBQ-QVIVLVACSA-N 260.746 1.539 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OO)CCC(C)=C[C@H](O)[C@H]12 2356616710 DEQKXGXANSEDAD-DGAVXFQQSA-N 280.320 1.990 50 1 CDGF N#CC1=C(C#N)C(=O)[C@@H](Cl)C(=NCc2ccccc2)C1=O 2356847735 OZDSAFRNEGQJDT-LBPRGKRZSA-N 297.701 1.731 50 1 CDGF Cc1ccc(O)c(/C=N/NC(=O)CCCCC(=O)NO)c1 95809785 WESJOENLLAPFCA-OQLLNIDSSA-N 293.323 1.217 50 1 CDGF CC[C@H]1OCCC[C@H]1c1nc2ccc(C(=O)NN)cc2[nH]1 586911916 MYWITMNGOCIXDF-ZWNOBZJWSA-N 288.351 1.839 50 1 CDGF CN1[C@@H](O)CCO[P@@]1(=O)N(CCCl)CCCl 5341492 NNXVIAFUWMJHMA-ZKANADHPSA-N 291.115 1.545 50 1 CDGF N#CC1=C(N)[C@@H]2Cc3cc(O)c(O)cc3O[C@@H]2CC1=N 34804420 PREPNWXJQOKJTB-FUXBKTLASA-N 271.276 1.177 50 1 CDGF COCCOCCOCCOCCO[Si](C)(C)C 196161583 QKHDUFRVIZBBBW-UHFFFAOYSA-N 280.437 1.534 50 1 CDGF in-vitro C=C1C(=O)O[C@H]2C=C(C=O)CCC=C(C)[C@@H](O)C[C@@H]12 1857742158 XEUPTPWROFFVFO-IHRRRGAJSA-N 262.305 1.701 50 1 CDGF O=C(O)CCCCCC(=O)N/N=C/c1ccccn1 95808661 GPYMWVTVBKZZON-XNTDXEJSSA-N 263.297 1.567 50 1 CDGF C=C1C(=O)OC[C@H]1[C@@H](O)C=CCCC=C(C)C=O 2356569626 OOHWBGNYBIGMAV-OLZOCXBDSA-N 250.294 1.558 50 1 CDGF O=C(CBr)CI 85856341 YMHCIXGATYNJNH-UHFFFAOYSA-N 262.872 1.385 50 1 CDGF endogenous,in-man O=C(N/N=C/c1ccc(O)cc1)c1ccc([N+](=O)[O-])o1 58506793 WHUYXUUESLVAKF-NTUHNPAUSA-N 275.220 1.657 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@]3(CO)CCCC(=C)[C@@]3(OO)C[C@@H]12 2356689396 HYURSACTXJFCCY-NEBZKDRISA-N 280.320 1.825 50 1 CDGF Nc1ccnc2[nH]c(/C=C/CBr)nc12 586974786 ZTMFOHGNGAJCIL-OWOJBTEDSA-N 253.103 1.948 50 1 CDGF O=C(/C(=N\O)n1cncn1)[C@@H]1CCCC[C@H]1Cl 72135707 LFEQFMAIHWENBM-GLAXGHAKSA-N 256.693 1.281 50 1 CDGF CC(C)C[C@H](O)c1nc2ccc(C(=O)NN)cc2[nH]1 586901033 MSWRPJXLZNZEDI-NSHDSACASA-N 262.313 1.246 50 1 CDGF C=C1C(=O)OC[C@@H]1[C@H](O)C=C(C)CCC=C(C)C=O 2356454964 BUPZOQKWCKBWCY-UONOGXRCSA-N 264.321 1.948 50 1 CDGF O=C(N/N=C/c1ccc2nonc2c1)c1cccnc1 95592169 UTHOSVDHVJAEDT-VIZOYTHASA-N 267.248 1.382 50 1 CDGF NNC(=O)c1ccc2nc(C3CC4(COC4)C3)[nH]c2c1 586915595 GCLCDDNYFDHMHQ-UHFFFAOYSA-N 272.308 1.060 50 1 CDGF COC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 43307923 MPLIISVBHOIKRL-UHFFFAOYSA-N 267.237 1.844 50 1 CDGF CO[C@H]1O[C@@]2(C)OO[C@@]13CCCC[C@@H]3C[C@H]2CO 43443448 SAIHEYPCRNTJBL-QNWJLWSRSA-N 258.314 1.595 50 1 CDGF COc1ccc(Cl)cc1C#Cc1coc(C(=O)NN)c1 587910152 LYKYTPLONKDCQH-UHFFFAOYSA-N 290.706 1.945 50 1 CDGF O=C(CCCCC(=O)N/N=C/c1cccnc1Cl)NO 95809060 SSXRUJTXOFYICP-OVCLIPMQSA-N 298.730 1.251 50 1 CDGF CC1(C)C=C(B(O)O)[C@]2(CC1)NCCc1ccc(O)cc12 963343783 WPIGHFSINSVMTQ-MRXNPFEDSA-N 287.168 1.492 50 1 CDGF C=C1C(=O)O[C@H]2[C@@H]3[C@@H](C=C[C@]3(C)OO)[C@@](C)(O)CC[C@H]12 2356668228 IGEXFLYXTMSURA-FYPHCDFOSA-N 280.320 1.680 50 1 CDGF C[C@]1(O)CO[C@@H]([C@](C)(O)/C=C/Cl)C[C@@H]1Br 86036185 CXSUPLDYPUBCTI-VQIRCWNTSA-N 299.592 1.793 50 1 CDGF O=C(O[C@H]1CS[S@](=O)C1)c1ccc(F)cc1 96911521 GKZLEWMHMNGQJX-XXFAHNHDSA-N 260.311 1.762 50 1 CDGF CCOC(=O)[C@@](CCC#N)(OOC(C)(C)C)C(C)=O 95553064 OISUSMSHBUXVIO-ZDUSSCGKSA-N 271.313 1.928 50 1 CDGF C=C1C(=O)O[C@@H]2CC(C=O)=CCCC(C)=C[C@@H](O)[C@@H]12 2356531795 AIWBJIOCQDWGGI-MGPQQGTHSA-N 262.305 1.701 50 1 CDGF N=c1cc2nc(/C=C\CBr)[nH]c2c[nH]1 586973489 KKKHFTZBRNDUBF-UPHRSURJSA-N 253.103 1.779 50 1 CDGF N#CC1=C(N)[C@H]2Cc3cc(O)c(O)cc3O[C@@H]2CC1=N 34804427 PREPNWXJQOKJTB-WPPNPWJKSA-N 271.276 1.177 50 1 CDGF N/C(CSS(=O)(=O)O)=N\[C@H]1C[C@H]2CC[C@H]1C2 103939106 MTXZZJCYHSYXTB-FXQIFTODSA-N 264.372 1.068 50 1 CDGF C[C@@H]1C(=O)O[C@H]2[C@@H]3[C@@]4(C=C[C@@]3(C)OO4)[C@@](C)(O)CC[C@H]12 2356719774 HUXBJEGFQKYIMS-USDKGMNCSA-N 280.320 1.354 50 1 CDGF CC(=O)NC1=C(NCCCl)C(=O)c2ccccc2C1=O 31852969 SAIKXMSNJWTKGA-UHFFFAOYSA-N 292.722 1.242 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)N[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 43919938 LSHOKYZGSIIBMK-UQJMEKPASA-N 281.352 1.968 50 1 CDGF Cc1cc(C(=O)NCCSSCCN(C)C)n[nH]1 618010418 WYMJDHZBHZWVIV-UHFFFAOYSA-N 288.442 1.391 50 1 CDGF O=C(c1ccc(CCl)c([N+](=O)[O-])c1)N1CCOCC1 2178320158 LWRZMWPCRLPDDL-UHFFFAOYSA-N 284.699 1.806 50 1 CDGF CN1[C@@H](O)CCO[P@]1(=O)N(CCCl)CCCl 1761038 NNXVIAFUWMJHMA-PWJLMRLQSA-N 291.115 1.545 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 169339274 BWDWMLPIQXEDCE-LQJAGJSJSA-N 298.335 1.320 50 1 CDGF CC1=NN(CC(=O)N/N=C(\C)c2ccccc2)C(=O)CC1 103220063 CCTJDTCPKWZARB-FOWTUZBSSA-N 286.335 1.525 50 1 CDGF C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C=C(C)CC[C@H]1OO 2356768586 SUOIJKKBQZQUME-YIYPIFLZSA-N 280.320 1.990 50 1 CDGF N[C@H](CCl)c1nc2cc(Br)ncc2[nH]1 587011266 QKJGKRUEHUDKMP-SCSAIBSYSA-N 275.537 1.959 50 1 CDGF COc1ccc2ccc(=O)oc2c1[C@H](O)/C=C(\C)C=O 14636900 MFLCLMHBOLWTHH-MXMFLMJRSA-N 274.272 1.980 50 1 CDGF biogenic,in-vitro CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)CCl)c1 17040344 NNWXCYGHSUJLBM-UHFFFAOYSA-N 293.758 1.294 50 1 CDGF O=C1OC(=O)[C@H]2[C@H]1[C@@H]1C=C(COC3CCCCC3)[C@@H]2O1 169311551 SDYLONOACYEYFS-RNJOBUHISA-N 278.304 1.359 50 1 CDGF CC1=NNC(=O)[C@H]1CCC(=O)N/N=C\C=C\c1ccccc1 100507343 ROTIJYKTILTUKC-WBUBOEJHSA-N 298.346 1.704 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@@]3(CO)CCCC(=C)[C@]3(OO)C[C@H]12 238731336 HYURSACTXJFCCY-QHSBEEBCSA-N 280.320 1.825 50 1 CDGF COc1cc(OC)c2[nH]c([C@H](N)CCl)nc2c1 587010685 NCJRKVCWLVMTRU-SSDOTTSWSA-N 255.705 1.819 50 1 CDGF Cc1cc2c(cc1F)[C@H](c1cscc1B(O)O)NCC2 962144649 LNSJJRUIPRVBLO-CQSZACIVSA-N 291.156 1.111 50 1 CDGF O=C(N/N=C/c1cccc(O)c1O)c1ccncc1 20926859 MVRXCNBIVAABIF-OVCLIPMQSA-N 257.249 1.257 50 1 CDGF CN(C)CCCNP(=O)([N@]1CC1(C)C)[N@]1CC1(C)C 1857536036 CVPICLKNZLXHGB-IAGOWNOFSA-N 288.376 1.824 50 1 CDGF COC(=O)N/N=C/c1c(N)oc2ccccc2c1=O 103222268 JUCZCBHKIAFYDF-MKMNVTDBSA-N 261.237 1.065 50 1 CDGF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(=O)NN)cc2[nH]1 587963712 QYCNPCHASMXSAW-IUCAKERBSA-N 286.335 1.324 50 1 CDGF Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccccc1 96929460 QOPRLOMGOXSYMK-VIZOYTHASA-N 287.279 1.250 50 1 CDGF CC1=CC(=O)C[C@]2(C)C[C@H](O)[C@H](C(C)(C)O)C[C@@]12OO 2356409246 CTUOBCVXUFENAP-AYRXBEOTSA-N 284.352 1.682 50 1 CDGF O=C(N/N=C/c1cc(O)ccc1O)c1ccncc1 28565367 NFRQYAFDZJLKFI-OVCLIPMQSA-N 257.249 1.257 50 1 CDGF CC(=O)OCCN[P@]1(=O)OCCCN1CCCl 26394654 ULMFXNUNAIAUHP-KRWDZBQOSA-N 284.680 1.208 50 1 CDGF C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)/C=C(\C)CC[C@@H]1OO 238737559 SUOIJKKBQZQUME-AKTZQZGISA-N 280.320 1.990 50 1 CDGF COc1nccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12 586905823 DHFFYRQGTQABRH-UHFFFAOYSA-N 295.254 1.944 50 1 CDGF C[C@H](CCc1nc2ccc(C(=O)NN)cc2[nH]1)CC(=O)O 587963361 UGYLVUIEAYCVCG-MRVPVSSYSA-N 290.323 1.210 50 1 CDGF C[C@H](CCC(=O)O)Cc1nc2ccc(C(=O)NN)cc2[nH]1 587962317 DLOJYNQHOYYYPS-MRVPVSSYSA-N 290.323 1.210 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cccc(O)c2[nH]1 587009955 XVQNYMVDGWVKPJ-UHFFFAOYSA-N 267.716 1.859 50 1 CDGF O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccncc1 5843779 DMFJZTYHTIMPQK-QPEQYQDCSA-N 276.277 1.815 50 1 CDGF COc1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2n1 586905785 BYSZFUWAIZYZSK-UHFFFAOYSA-N 295.254 1.944 50 1 CDGF COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F 1857653165 HTTRHNVVYSAQQD-WQLSENKSSA-N 292.291 1.814 50 1 CDGF N#CC(C#N)=Cc1ccc([C@@H](O)P(=O)(O)O)cc1 1622585 FLWMTRKVFUXSHZ-NSHDSACASA-N 264.177 1.286 50 1 CDGF O=C1C=CC=C/C1=C\NNC(=O)C1SCCCS1 13122860 GFMJTAKZRMPVLA-CMDGGOBGSA-N 282.390 1.382 50 3 CDGF N#C/C(C(=O)Nc1ccccc1)=C(/N)N1CCCCC1 6581245 KPOLMFRXCXJTPA-BUHFOSPRSA-N 270.336 1.805 50 1 CDGF NC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCCl)N=O 27902503 OESUYPXHRYHUFO-JTQLQIEISA-N 298.730 1.015 50 1 CDGF C/C(=N\NC(=O)c1ccccc1)c1c(C(=O)O)noc1C 96935533 OYKFKOHYZBDYRF-OVCLIPMQSA-N 287.275 1.835 50 1 CDGF CCOC(=O)C1=C(C)C[C@@H]2C(=O)OC(=O)[C@@H]2C1(C)C 102938409 JLGPUGBYDKERLK-WCBMZHEXSA-N 266.293 1.612 50 1 CDGF CC(=O)N/N=C(\C)c1ccc(NC(=O)C2CC2)cc1 20157860 GDOSRNDUIMOPBJ-CXUHLZMHSA-N 259.309 1.895 50 1 CDGF CCO/C=N/C1=C(C#N)[C@@H]2CCCN2C(=S)N1CC 45300982 AKFMTCYSMQWCFW-ZRRZQRFHSA-N 278.381 1.871 50 1 CDGF CC1(C)CN1P(=O)(N1CCOCC1)N1CC1(C)C 44323079 CDEPHZRMTHVDRO-UHFFFAOYSA-N 273.317 1.615 50 1 CDGF CC(C)C(=O)N/N=C1\CC2(CCN(C)CC2)O[C@H]1C 26567456 BYACNXAWOKBQLX-NUFCYMDASA-N 267.373 1.388 50 1 CDGF C[C@@](O)(/C=C/Cl)[C@@H]1C[C@@H](Br)[C@](C)(O)CO1 139337305 CXSUPLDYPUBCTI-YEBTWRFZSA-N 299.592 1.793 50 1 CDGF Cc1c(/C=N/NC(=O)c2ccc(Cl)cc2)no[n+]1[O-] 169352096 KDXZPFZSEAHHEK-AWNIVKPZSA-N 280.671 1.034 50 1 CDGF N#Cc1cccc(/C=C/C(=O)c2ccc(B(O)O)cc2)c1 1857575888 TXAAMGTWMYWEKM-RUDMXATFSA-N 277.088 1.134 50 1 CDGF COC(=O)c1ccc2nc(CBr)[nH]c2n1 586972138 HTELKROUNSMLQP-UHFFFAOYSA-N 270.086 1.639 50 1 CDGF C=CC[S@@](=O)CC=CSSC[C@@H](N)C(=O)O 2356471376 URBPKPSYQPHFAT-VPTHRUTESA-N 281.424 1.228 50 1 CDGF C[C@@H]1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)CC[C@H]21 238737647 BECWIFDDQFURDK-AJQPDWHCSA-N 264.321 1.782 50 1 CDGF O=C(CCl)Nc1ccc([C@H]2C[C@H]3CC[C@H]2N3)cn1 261187076 XUSGODCXISXICT-GMTAPVOTSA-N 265.744 1.867 50 1 CDGF CN(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H]2CCl 5549686 SEPPXVNYQFNZOD-SECBINFHSA-N 288.800 1.855 50 1 CDGF O=C(Cl)C1=Cc2cc([N+](=O)[O-])ccc2CC1=O 27193846 LTUSCXXTIXBJCQ-UHFFFAOYSA-N 251.625 1.869 50 1 CDGF CC(C)(C)[Si](C)(C)OCCCn1ccc(=O)[nH]c1=O 170079136 AOAWJHZAZDREJJ-UHFFFAOYSA-N 284.432 1.949 50 1 CDGF CC12CCC3(CCC(=O)O)[C@](C)(OO[C@@]3(C)O1)O2 95555305 AUWHQUPLDCEWQY-WSVSKBAQSA-N 258.270 1.789 50 1 CDGF C[C@]1(O)[C@@H]2[C@@H]3[C@@H]4C[C@H]5[C@@H]([C@@H]41)[C@]2(O)[C@@H](Br)[C@H]53 195452383 QPWVLPJYSXVTHC-RLCKDRFASA-N 271.154 1.004 50 1 CDGF CN1CCO[C@H](COc2cccc3c2OCC(C#N)=C3)C1 13779597 JFKFBTIILJSLHQ-AWEZNQCLSA-N 286.331 1.695 50 1 CDGF C[C@@]12CC[C@@H]3CCC[C@@H]4CC(=O)O[C@@H](O1)[C@]34OO2 169320741 NGQPRIKIGQHDJB-SNCMFLLNSA-N 254.282 1.903 50 1 CDGF O=C(O[C@@H]1CSS(=O)(=O)C1)c1ccc(F)cc1 96911545 JPWMATQCNFGVER-SECBINFHSA-N 276.310 1.428 50 1 CDGF CC(=O)[C@H](Br)c1ccc2c(O)nc(O)nc2n1 587367574 ZKXYSCWYBSUZLR-ZETCQYMHSA-N 298.096 1.461 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@H](C)[C@H]2CCC(C=O)=CC[C@@H]1O 2356389186 KVDCMKYALKIZID-ZZVYKPCYSA-N 264.321 1.781 50 1 CDGF CCCCNC(=O)N/N=C/c1ccc2nonc2c1 29566757 QIEIEFGBDOAYCW-RIYZIHGNSA-N 261.285 1.656 50 1 CDGF COCC(C=O)=CCc1c(O)ccc(C(C)=O)c1O 2356467283 KBHLZFBGCBJVLS-UHFFFAOYSA-N 264.277 1.615 50 1 CDGF COc1ccc2ccc(=O)oc2c1[C@@H](O)C=C(C)C=O 2356706582 MFLCLMHBOLWTHH-NSHDSACASA-N 274.272 1.980 50 1 CDGF O=C(N/N=C/c1cccnc1)C1=NN[C@@H]2CCCC[C@H]12 95594815 ILSSIPDKDINABL-JOUPJPQCSA-N 271.324 1.050 50 1 CDGF O=C1OC(=O)c2cc(-c3nc4cncnc4[nH]3)ccc21 586906785 QZXLXJSTLGUXDT-UHFFFAOYSA-N 266.216 1.331 50 1 CDGF O=C1C(Cl)=C(NCCCl)C(=O)c2ncccc21 102029817 YHRSQSDJZDNXON-UHFFFAOYSA-N 271.103 1.739 50 1 CDGF O=C(N/N=C\c1cccnc1)c1ccc2c(c1)OCCO2 33291274 MVKGZJGWPVNOCW-YVLHZVERSA-N 283.287 1.617 50 1 CDGF CC1(C)C[C@@H]2C=C(CO)[C@](C)(C(=O)CCl)[C@@H]2[C@H]1O 34125049 QJDLIMFXDMREHY-HDRXNWCYSA-N 272.772 1.756 50 1 CDGF CC(C)(F)[C@@H](Br)c1nc2c[nH]c(=N)[nH]c-2n1 587087332 OKVSUXMBXCCBKY-YFKPBYRVSA-N 288.124 1.901 50 1 CDGF CC1=C[C@H](O)[C@@H]2[C@H](CC(C=O)=CCC1)OC(=O)[C@@H]2C 2356780103 LIJQWAJRNJAWDC-VZZFWQQMSA-N 264.321 1.781 50 1 CDGF C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CC[C@H]1OO 238769717 SIULCJIZNUNMIG-SMHIRDIQSA-N 280.320 1.990 50 1 CDGF O=C(NCCCl)OCC1=CC(=O)c2ccccc2C1=O 27852925 YTVBJSWBBMSKTH-UHFFFAOYSA-N 293.706 1.957 50 1 CDGF O=C1OC(=O)c2cc(-c3nc4ccnc(O)c4[nH]3)ccc21 586908224 ZUKRBQINJNKJIM-UHFFFAOYSA-N 281.227 1.641 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]34OO[C@](C)(CC[C@@H]13)O[C@@H]4OC(=O)[C@]21CO1 169338047 YRHDWSONYNOKDK-ZYLWBKHPSA-N 296.319 1.528 50 1 CDGF C[C@@H]1C(=O)O[C@H]2[C@@H]3[C@@]4(C=C[C@@]3(C)OO4)[C@](C)(O)CC[C@H]12 2356719773 HUXBJEGFQKYIMS-UJDCLZRKSA-N 280.320 1.354 50 1 CDGF COC(=O)[C@H](Cl)c1nc2nc(O)nc(O)c2cc1C 587365552 DIRICNCNQZYTLN-ZCFIWIBFSA-N 283.671 1.197 50 1 CDGF C#Cc1cccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1 586881275 VMZHXPKPXHOHBL-UHFFFAOYSA-N 276.299 1.815 50 1 CDGF C[S@@](=O)c1ccc(N2C[C@@H](CCl)OC2=O)cc1 11524437 LMUYSOZBLPXGBM-XLFHBGCDSA-N 273.741 1.988 50 1 CDGF O=C(O[C@@H]1CC[C@H]2OO[C@H]1O2)c1ccc([N+](=O)[O-])cc1 102971400 MVGQRQHLQWUYRF-CKYFFXLPSA-N 281.220 1.545 50 1 CDGF CC1=C[C@@H]2OC(=O)C(C)=C2[C@@H]2O[C@@H]2C(C=O)=CCC1 2356652328 WTGAMNXTRLYTRJ-YUTCNCBUSA-N 260.289 1.861 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@](C)([C@@H]3CO3)[C@H](C(=C)C=O)C[C@@H]12 2356781293 AVXUKAJARJMZGU-AIUMHDJVSA-N 262.305 1.654 50 1 CDGF CO[C@H]1CCO[P@@](=O)(N(CCCl)CCCl)N1 28765388 SYTRPFOIUVLVTB-ZKANADHPSA-N 291.115 1.857 50 1 CDGF CCCC(=O)N(C)/N=C1\CC2(CCN(C)CC2)O[C@@H]1C 26508627 VZBLUGNXHNMSLN-SIOXIVGBSA-N 281.400 1.874 50 1 CDGF Cn1nccc1C(=O)NN/C=C1\C(=O)C=Cc2ccccc21 15885196 RKWXTBNRFYESGN-RAXLEYEMSA-N 294.314 1.292 50 3 CDGF CC1=C[C@@H]2OC(=O)C(C)=C2[C@@H]2O[C@H]2C(C=O)=CCC1 2356652327 WTGAMNXTRLYTRJ-UBHSHLNASA-N 260.289 1.861 50 1 CDGF N#CC1=C(N)[C@@H]2Cc3cc4c(cc3O[C@@H]2CC1=N)OCCO4 34804342 RJQQQHQJELURRA-NOZJJQNGSA-N 297.314 1.537 50 1 CDGF CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@H]3O 96086106 QYJVCFQEMCWLHS-QOBDMFJFSA-N 254.326 1.996 50 1 CDGF O=C(O)c1cc(O)n(-c2ccnc(CCl)n2)c1O 587939178 CGFPHLRTRWJJKE-UHFFFAOYSA-N 269.644 1.116 50 1 CDGF C=CCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)CCl 13830435 ZJFJOVUKXXPSRD-VIFPVBQESA-N 283.777 1.198 50 1 CDGF O=C(NN/C=C1/C=CC=N1)c1c[nH]c2ccccc12 15879910 IUNYLCADDVSIDC-NTMALXAHSA-N 252.277 1.884 50 3 CDGF O=C[C@@H](Br)c1ccc2c(O)nc(O)nc2n1 587366892 RILSGMGGGRESFT-RXMQYKEDSA-N 284.069 1.071 50 1 CDGF NNC(=O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895000 KHAOEZCYNAFXAH-UHFFFAOYSA-N 282.303 1.326 50 1 CDGF CC1=CC(=O)C[C@]2(C)C[C@H](O)[C@H](C(C)(C)O)C[C@]12OO 2356409248 CTUOBCVXUFENAP-OSRDXIQISA-N 284.352 1.682 50 1 CDGF C[C@@H]1C(=O)C[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 102313067 UKQYESKOGRCWMK-AZKLPOLASA-N 296.319 1.574 50 1 CDGF N#CC1=C(C#N)C(=O)[C@H](Cl)C(=NCc2ccccc2)C1=O 2356847734 OZDSAFRNEGQJDT-GFCCVEGCSA-N 297.701 1.731 50 1 CDGF O=C(N/N=C/c1ccccc1OCCO)c1ccccn1 95809326 GRHKLRYTPWLWRT-GZTJUZNOSA-N 285.303 1.217 50 1 CDGF N#CC(C#N)=CN1CCN(C(=O)c2ccccc2)C1=S 40898326 XGOZXIBAXJYORL-UHFFFAOYSA-N 282.328 1.660 50 1 CDGF CCNC1=C(NC(=O)CCl)C(=O)c2ccccc2C1=O 5501928 PKLXRCPMZJIPRB-UHFFFAOYSA-N 292.722 1.242 50 1 CDGF Cc1cc(C)n(CCC(=O)NN/C=C2\C=CC=CC2=O)n1 13126346 VYYKCTVINHZTNP-JLHYYAGUSA-N 286.335 1.090 50 3 CDGF CC1=C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2CC(C=O)=CCC1 2356780102 LIJQWAJRNJAWDC-SCUASFONSA-N 264.321 1.781 50 1 CDGF O=C(/C=C/c1ccc(O)cc1)NNC(=O)c1ccc(O)cc1 299830060 LZHGKZAPUBBMOM-XCVCLJGOSA-N 298.298 1.572 50 1 CDGF CC1=C(C(=O)O)[C@@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1 2356435420 YUNUPXLLGHNNNK-BAESOJJISA-N 260.289 1.758 50 1 CDGF N#Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1 57787468 GDARPESXTKULBW-OVCLIPMQSA-N 284.231 1.823 50 1 CDGF CC(=O)[C@@H](Br)c1ccc2c(O)nc(O)nc2n1 587367573 ZKXYSCWYBSUZLR-SSDOTTSWSA-N 298.096 1.461 50 1 CDGF CN(C)CCSSCCNC(=O)c1cnn(C)c1 618010019 OEEVMIHRIBDQQW-UHFFFAOYSA-N 288.442 1.093 50 1 CDGF N[C@H](CCl)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587010458 KLIQQCZKORADQA-HZGVNTEJSA-N 253.693 1.525 50 1 CDGF O=C(O)CCCNC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 28643584 NQSGAOJASWTBAQ-RIYZIHGNSA-N 294.267 1.093 50 1 CDGF C=C(C[C@H]1C[C@H](C)C(=O)O1)[C@H](C[C@H]1COC(=O)C1=C)OO 2356785166 RVCYZETYOBPXIA-BQUFFADESA-N 296.319 1.862 50 1 CDGF COc1cccc(/C=N\NC(=O)c2ccccc2O)c1O 33771945 KCQDMSGXHYCRHZ-SXGWCWSVSA-N 286.287 1.870 50 1 CDGF Cc1c(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cnn1C 13111559 AMTZHBBDTRDGOU-AUWJEWJLSA-N 287.279 1.401 50 3 CDGF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OO)C(=C)[C@@]3(O)C[C@H]12 238756674 DCWGOMIVYTZGJD-FWZIUSJTSA-N 280.320 1.824 50 1 CDGF CCCNC(=O)NNC(=O)c1ccc(/N=N/N(C)C)cc1 169322945 QVBFOLSVSVFVEK-OBGWFSINSA-N 292.343 1.601 50 1 CDGF CCO/C(O)=C(\C#N)c1nnnn1-c1ccccc1 103530563 OLUUGEOYWVQVEQ-ZRDIBKRKSA-N 257.253 1.449 50 1 CDGF O=[P@]1(N(CCCl)CCCl)NC[C@H](OO)CO1 43845698 LQNPPAWORNJEBH-HYORBCNSSA-N 293.087 1.352 50 1 CDGF CC(C)(Cl)c1nc2ccc(C(=O)NN)cc2[nH]1 587008255 MSBIEVXFRFKFMJ-UHFFFAOYSA-N 252.705 1.640 50 1 CDGF O=C1C[C@H]2O[C@H]([C@H](Cl)c3ccccc3)[C@H](O)[C@H]2O1 169664660 GRESNSMXFFGBSM-ZGYLKHSLSA-N 268.696 1.410 50 1 CDGF C[C@@H]1CC[C@H]2C(=O)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 100863992 GJQCRJMQTWVCTK-GBWKDUBLSA-N 282.292 1.328 50 1 CDGF O=C(CCl)c1c(O)cc(O)c(C(=O)CCl)c1O 49867381 JOMICEVKZOEOBS-UHFFFAOYSA-N 279.075 1.646 50 1 CDGF O=C(N/N=C/c1ccc(O)c(F)c1)c1ccccn1 95808844 VMJMTNTXKVYYKJ-LZYBPNLTSA-N 259.240 1.690 50 1 CDGF CNC(=O)c1cc2cc(CCl)ccc2oc1=O 26576148 ZMFVAHRXCPUASK-UHFFFAOYSA-N 251.669 1.891 50 1 CDGF C=C1CC[C@@H]2[C@H](C=C(C=O)CC[C@@H]1O)[C@@]2(C)CO 2356566796 UHXIFLXDRFQACV-QPSCCSFWSA-N 250.338 1.847 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)C[C@H](O)[C@H]12 2356575846 DABORJCHZSJBJP-MJBXVCDLSA-N 262.305 1.701 50 1 CDGF Nc1ccc(S(=O)(=O)NCC[C@H](F)Cl)cc1 95592609 GYVVZOPLCVADLE-VIFPVBQESA-N 266.725 1.472 50 1 CDGF CC[C@H](C)[C@@H](N)C(=O)N/N=C\c1cccc2nccnc12 59635895 FRWLQEHHIHWBHR-MCZWMRCRSA-N 285.351 1.453 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)(OO1)[C@H]23 195830468 ZTOKBJPHHAIUKE-JUNRBMTOSA-N 278.304 1.274 50 1 CDGF COC(=O)C1=C(C)C[C@@H]2[C@@H]1C=C(C=O)[C@]1(C=O)C[C@@]21C 2356314425 JZRNUVGRXDCPFM-SHUKQUCYSA-N 274.316 1.846 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)CC(C=O)=CCC1 2356456603 KRZGCHYWKCSEMT-VZZFWQQMSA-N 264.321 1.781 50 1 CDGF CC(C)[C@@H]1CC[C@]2(C)C[C@@H]3O[C@@]2(O1)[C@@H](O)C=C3C=O 14688867 GPXBOTWDUNQWMM-LXFSFDBISA-N 266.337 1.813 50 1 CDGF biogenic,in-vitro CC1=CC(C)(C)C(C=O)=C[C@H]1OC(=O)/C=C(\C)CO 15215675 OBDJOZFVZUOEQW-ZQNFCJTASA-N 264.321 1.948 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 169338374 YRHDWSONYNOKDK-XMNQTZONSA-N 296.319 1.528 50 1 CDGF O=Cc1cccc(/C=N/NC(=O)c2ccncc2)c1 169344631 KDBFXQMYLGYEHH-CXUHLZMHSA-N 253.261 1.658 50 1 CDGF CCCCCCOC(=O)N/N=C/c1no[n+]([O-])c1C 66251219 ZQXMPFODGLLZFX-XYOKQWHBSA-N 270.289 1.257 50 1 CDGF C[C@@H](NC(=O)c1c(F)cccc1-c1ccccc1)B(O)O 170139052 RECZLYSTZKENFF-SNVBAGLBSA-N 287.099 1.623 50 1 CDGF CC1=C2[C@H](C[C@]3(C)C(=C(C=O)[C@@H]4C[C@H]43)[C@@H]2O)OC1=O 2356701105 UGOMZSBOIHRNKE-MEHYEDCRSA-N 260.289 1.144 50 1 CDGF C=C[C@]1(C)C[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C=O 1629856 ZTRSVJILTKDCGR-XOBFJNJYSA-N 262.305 1.412 50 1 CDGF biogenic CN(N=O)C(=O)Nc1ccc([C@@H]2CC(=O)N(C)C2=O)cc1 100876657 RBFFGGYOUPSCFK-JTQLQIEISA-N 290.279 1.304 50 1 CDGF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@](C)(OO)C=C[C@]12O 2356539536 RIWSVTDIMBKNHT-OZJAWHRTSA-N 280.320 1.680 50 1 CDGF N#C/C(=C/c1ccccc1)c1nc2c(N)ncnc2[nH]1 587187796 LGPYYFYZHLBIEJ-POHAHGRESA-N 262.276 1.999 50 1 CDGF CC1=CC=C(C=O)C(C)(C)[C@@H]1OC(=O)/C=C(\C)CO 14511373 OITVWQNYQGPKEG-DNGMOHDESA-N 264.321 1.948 50 1 CDGF C/C(=N\NC(=O)c1ccc(N)cc1)c1cnccn1 28964331 JOJGMHVPBTVUAS-RQZCQDPDSA-N 255.281 1.213 50 1 CDGF Cc1ccc(C(=O)N/N=C\c2ccc[nH]2)cc1[N+](=O)[O-] 73368867 PDFCOENQIDHZPZ-NVNXTCNLSA-N 272.264 1.995 50 1 CDGF C[C@H]1C=C(C=O)[C@@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12 90668569 XXMVNOYKYOCDTD-RBQFQAMWSA-N 250.338 1.990 50 1 CDGF biogenic,in-vitro CC1=C(C#N)C(=O)N[C@@]1(C)OCCc1ccccc1 34523219 ZZXUIPXWWAYMHM-HNNXBMFYSA-N 256.305 1.932 50 1 CDGF Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c1ccccc1 95921076 AZDBUHXHTHEIHT-UPAIAECRSA-N 299.330 1.556 50 1 CDGF in-vitro N#C/C(C(=O)O)=C1/SCC(=O)N1c1ccccc1F 1857769557 QPCYJJQFUPTEAQ-XFFZJAGNSA-N 278.264 1.725 50 1 CDGF O=C(CCCCCC(=O)N/N=C/c1ccc(F)cc1)NO 95808296 XLSQABWVWVPQKZ-MHWRWJLKSA-N 295.314 1.732 50 1 CDGF CC(=O)N[C@@H](C)C(=O)N(C)/N=N/c1ccc(C#N)cc1 1658488 YVGDUHNWKKOGLF-DKIZVAMUSA-N 273.296 1.540 50 1 CDGF N#C/C(C(N)=O)=C1/SCC(=O)N1c1ccccc1F 1857775347 ONQOIFMRGBPXBJ-GHXNOFRVSA-N 277.280 1.126 50 1 CDGF N#CC1=CC[C@H]2CCC[C@]3(CCC[C@@H]3CO)N2C1=O 40441831 IYDMQXNHXNEPIM-NFAWXSAZSA-N 260.337 1.752 50 1 CDGF COc1cccc(C(=O)NNC(=O)c2csc(C)n2)c1 1857758980 LBNATFMFLKURCF-UHFFFAOYSA-N 291.332 1.535 50 1 CDGF O=NN(CCCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 5933597 AMQOVKFPGUGUDM-JTQLQIEISA-N 299.714 1.614 50 1 CDGF N=C(N)c1ccc(/C=N/NC(=O)c2cccnc2)cc1 58631813 DDBLYJHCQJAIJN-QGMBQPNBSA-N 267.292 1.130 50 1 CDGF in-vitro C/C(=N\NC(=O)c1ccc(O)cc1)c1cnccn1 28964327 DWSKUXXXJFUYSR-CXUHLZMHSA-N 256.265 1.336 50 1 CDGF CCc1cc(=O)oc2nc([C@@H](F)Cl)[nH]c(=O)c12 66076021 MXIGPXSKAIBZSP-SSDOTTSWSA-N 258.636 1.646 50 1 CDGF C=CCC1=C[C@]23C[C@H](C(C)(C)O)O[C@]2(CC1=O)OO3 2356486203 IWYBQNYTWANHQT-KWCYVHTRSA-N 266.293 1.418 50 1 CDGF CC1(C)CCC(=O)[C@@]2(C)OO[C@@H]3C[C@]12CC[C@@H]3O 96086109 QYJVCFQEMCWLHS-GZZJDILISA-N 254.326 1.996 50 1 CDGF O=C(NN/C=C1/C=CC=N1)c1cncc(Br)c1 15837337 VPBITNXVUKCHSE-YFHOEESVSA-N 293.124 1.561 50 3 CDGF CC1(C)C=CC(=O)[C@@]2(C)OO[C@@H]3C[C@@]12CC[C@@]3(O)CO 102974031 NELFNNHUMIOVCO-NGFQHRJXSA-N 282.336 1.134 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1CC=C1[C@H](COO)CC[C@H](C)[C@]12O 2356492897 FFWOITLNCZSYIB-PIXFTKHJSA-N 280.320 1.681 50 1 CDGF CCCC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1 136808753 LVEMBNROHMQJOK-UHFFFAOYSA-N 266.253 1.417 50 1 CDGF C=C1C(=O)OC[C@@H]1[C@H](O)/C=C(\C)CC/C=C(\C)C=O 13366378 BUPZOQKWCKBWCY-IKBILXSJSA-N 264.321 1.948 50 1 CDGF biogenic CC1(C)C(=O)C=C[C@]2(C)OO[C@H](C=CCO)C[C@@H]12 2356638483 FTRYHQLUJYRABP-SUNKGSAMSA-N 252.310 1.795 50 1 CDGF CN1CCO[C@@H](COc2cccc3c2OCC(C#N)=C3)C1 13779596 JFKFBTIILJSLHQ-CQSZACIVSA-N 286.331 1.695 50 1 CDGF Cc1ccc2c(c1)[C@@]1(C(=O)N2)C(C#N)=C(N)OC2=C1CCN2 4181367 OKOSTLVUIWCGJO-MRXNPFEDSA-N 294.314 1.114 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CCC(C=O)=CC[C@H]1O 2356389183 KVDCMKYALKIZID-CABNGKKXSA-N 264.321 1.781 50 1 CDGF N#CC1=C(N)[C@@H]2Cc3ccc(O)cc3O[C@@H]2CC1=N 34804484 DQVHGTZZFYOEQW-NOZJJQNGSA-N 255.277 1.472 50 1 CDGF C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 169370686 DABORJCHZSJBJP-CMKLNOBNSA-N 262.305 1.701 50 1 CDGF Cc1cnc2c(c1)C(=O)[C@H]1N=CC=C(/C=C/C#N)[C@H]1C2=O 1857583905 RMXYCXGTBDQMLP-VJTBZZIASA-N 277.283 1.844 50 1 CDGF COC(=O)CCCCCCC(=O)N/N=C/c1nc[nH]c1C 95809409 MKEKNBVNRDIPLY-RQZCQDPDSA-N 294.355 1.682 50 1 CDGF Cc1nc(NC(=O)NC2CCCCC2)sc1C(=O)NN 103242829 GIPZRHPFYINJJJ-UHFFFAOYSA-N 297.384 1.509 50 1 CDGF CC1=C(C#N)C(=O)N[C@]1(C)OCCc1ccccc1 34523220 ZZXUIPXWWAYMHM-OAHLLOKOSA-N 256.305 1.932 50 1 CDGF CC1=C(/C=C\C=C\C=C(/C)CC(=O)O)C(=O)OC1=O 238783703 GVPKNZKEEGUVAT-CBDAPBDESA-N 262.261 1.920 50 1 CDGF Cc1nc(C(=O)NNC(=O)c2cccc(C#N)c2)cs1 1857763865 CKLIFXJRYVDHNA-UHFFFAOYSA-N 286.316 1.398 50 1 CDGF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)(OO1)[C@@H]23 2356719772 HUXBJEGFQKYIMS-TUVCEOMCSA-N 280.320 1.354 50 1 CDGF CN(C)CCSSCCCNC(=O)[C@H]1CCOC1 618010142 QFFCOKHFXWMGSO-NSHDSACASA-N 292.470 1.472 50 1 CDGF N=c1[nH]c2nc(/C=C/CBr)nc-2c(Cl)[nH]1 586973254 HCBHXJLBMAPCDN-OWOJBTEDSA-N 288.536 1.779 50 1 CDGF C=C1C(=O)OC[C@@H]1[C@@H](O)C=C(C)CCC=C(C)C=O 2356454962 BUPZOQKWCKBWCY-KBPBESRZSA-N 264.321 1.948 50 1 CDGF COc1cc2c(cc1OC)C[C@H](NC(=O)CCl)CC2 29556875 VLEUUTKJBNQGLA-LLVKDONJSA-N 283.755 1.916 50 1 CDGF CCOC(=O)[C@](C#N)(CC(C)=O)OOC(C)(C)C 95557003 MRVITILYJJVUBX-GFCCVEGCSA-N 257.286 1.538 50 1 CDGF Cc1ccsc1/C=N/NC(=O)CCCCCC(=O)NO 95808889 GVEPPAHATGKNNY-NTEUORMPSA-N 297.380 1.963 50 1 CDGF CCN1CCC[C@H](NC(=O)N(CCCl)N=O)C1 5432535 DHBZYZKYNZGDIL-VIFPVBQESA-N 262.741 1.403 50 1 CDGF CCNC1=C(C#N)C(=N)C[C@H]2Oc3cc(O)c(O)cc3C[C@@H]12 34804513 FWGQASWHWIZGQS-RFAUZJTJSA-N 299.330 1.828 50 1 CDGF COc1cccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1O 587786117 HQNTZHYLIHCEMH-UHFFFAOYSA-N 298.302 1.548 50 1 CDGF O=C(N/N=C/c1ccco1)Nc1nnc(S)s1 28863669 IABTUCFZAWJELB-RUDMXATFSA-N 269.311 1.575 50 1 CDGF CC1=CC(=O)C[C@]2(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@@]12OO 2356409247 CTUOBCVXUFENAP-DDHJSBNISA-N 284.352 1.682 50 1 CDGF N=c1sc2ccccc2n1CCSS(=O)(=O)O 101870318 KZBOUYLJMIIJOX-UHFFFAOYSA-N 290.391 1.718 50 1 CDGF CC1=C(C=O)[C@@H](OC(=O)/C=C(\C)CO)C=CC1(C)C 14559695 BPLZKDZRFJFGCI-RSPDNQDQSA-N 264.321 1.948 50 1 CDGF C[C@@]12CC[C@H]3CCC[C@@H]4CC(=O)O[C@@H](O1)[C@]34OO2 169320744 NGQPRIKIGQHDJB-WHIOXUINSA-N 254.282 1.903 50 1 CDGF CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)CCl)[C@@H]1O 26639406 UUNUXUGQCZWDMZ-OLZOCXBDSA-N 294.738 1.486 50 1 CDGF Cc1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)o1 95808800 WCSAWBVQSRHCPG-OVCLIPMQSA-N 287.275 1.471 50 1 CDGF NC(=O)c1c(F)ccc(OCCBr)c1F 203671857 IODBOFKTLICZRG-UHFFFAOYSA-N 280.068 1.837 50 1 CDGF C/C(NNC(N)=O)=C1/C=C(Cl)C=C(Cl)C1=O 104005605 ULABTAAJBNQLDS-GQCTYLIASA-N 262.096 1.261 50 3 CDGF O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccco1 40413774 VNPORDSKPOVSQF-AWNIVKPZSA-N 262.221 1.160 50 1 CDGF COCCCNP(=O)([N@]1CC1(C)C)[N@]1CC1(C)C 1857536044 BKVQHYDYWZJAHP-HUUCEWRRSA-N 275.333 1.909 50 1 CDGF O=C(O)[C@@H]1CS[C@@H](c2ccco2)N1C(=O)CCl 71319190 YMMOCIFRYUNLSZ-RCOVLWMOSA-N 275.713 1.546 50 1 CDGF CC(=O)O[C@H]1CCCC[C@H]1NC(=O)N(CCCl)N=O 5166598 TVOAVZLZJXCTGE-ZJUUUORDSA-N 291.735 1.793 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]3(CO3)C(=O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 100858461 YRHDWSONYNOKDK-CEHXJVIFSA-N 296.319 1.528 50 1 CDGF C=C(C)[C@@H]1CC=C(/C=N/NC(=O)[C@@H]2CCC(=O)N2)CC1 1911579742 YAXPLKYLXYEYRR-OEYQNCTESA-N 275.352 1.670 50 1 CDGF COC(=O)c1ccnc2[nH]c(CBr)nc12 586971920 AOYFNFQSPKNOTD-UHFFFAOYSA-N 270.086 1.639 50 1 CDGF CC(=O)C1=C(O)/C(=C(\O)Nc2ccccc2)C(=O)OC1=O 169336562 VYQSJSKPRISGBS-ZRDIBKRKSA-N 289.243 1.353 50 1 CDGF COc1cc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2cn1 586907183 UFVCMJLZOSHYMM-UHFFFAOYSA-N 295.254 1.944 50 1 CDGF Cc1ccc(N2C(=O)NC(=O)[C@H](Br)[C@@H]2N)cc1 207493124 BLCMTFKRURYDLO-RKDXNWHRSA-N 298.140 1.100 50 1 CDGF COc1ccc(/C=N/NC(=O)c2ccncc2)cc1F 3585776 RJAPXLZPQZXMCI-RQZCQDPDSA-N 273.267 1.993 50 1 CDGF CCOC(=O)C(C#N)=Cc1ccc(OCCO)cc1 2356730121 JJSXAWKBRHOGMI-UHFFFAOYSA-N 261.277 1.528 50 1 CDGF NC(=O)NN/C=C1\C(=O)C=Cc2oc3c(c21)CCCC3 13122520 ZLAIOLKKGZDXHI-VQHVLOKHSA-N 273.292 1.268 50 3 CDGF CCOCCOC(=O)/C(C#N)=C(/C)NC[C@H]1CCCO1 35329175 FSEJQNLMPJEAJQ-NPRUJURCSA-N 282.340 1.132 50 1 CDGF CC#CC#CC#CC#C/C=C\[C@H](Cl)COC(C)=O 238789423 VVHDHSHPYVYIFL-SSCKCOOKSA-N 258.704 1.747 50 1 CDGF Cc1cc(C)n(CC(=O)NN/C=C2\C=Nc3ccccc32)n1 13118948 XIHHYPYQJUJJRX-UKTHLTGXSA-N 295.346 1.878 50 3 CDGF CC1(C)OO[C@@]2(O)C[C@]3(C)O[C@H]3CC[C@]3(C)O[C@H]3/C=C/12 165761112 KQFWIVNLLMSUTP-ONHRKXJZSA-N 282.336 1.841 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@](C)([C@@H]3CO3)[C@@H](C(=C)C=O)C[C@@H]12 2356781296 AVXUKAJARJMZGU-PFFFPCNUSA-N 262.305 1.654 50 1 CDGF O=C(O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)CCl 71329824 BLUUWSZTJAJVTB-ONGXEEELSA-N 285.752 1.953 50 1 CDGF C[C@@]1(O)[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@@H]1[C@@]3(O)[C@@H](Br)[C@H]42 195452378 QPWVLPJYSXVTHC-ORZFQWOTSA-N 271.154 1.004 50 1 CDGF O=[N+]([O-])O[C@H]1CC[C@H](Br)[C@@H]2CC[C@@H]1O2 169721943 KLUZIRRRZFQGPA-XAMCCFCMSA-N 266.091 1.668 50 1 CDGF CC1=C[C@@H](CCl)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@H]12 59586613 QKJLLOAUPRZCST-RTSSQXGVSA-N 298.766 1.750 50 1 CDGF biogenic,in-vitro C=C1C(=O)O[C@@H]2C3=C(C)[C@H](OO)C[C@@H]3[C@](C)(O)CC[C@H]12 2356598963 HVRBDAXHRMIPTA-WORPLKMKSA-N 280.320 1.824 50 1 CDGF CCOC(=O)N/N=C/c1coc2ccccc2c1=O 1772645997 FQESATUCEGNPDK-VGOFMYFVSA-N 260.249 1.873 50 1 CDGF N#CC(=C1Nc2ccccc2N1)C1=c2ccccc2=NC1=O 13132490 VEPVFHFQGQZMBX-UHFFFAOYSA-N 286.294 1.270 50 3 CDGF CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)CCl)cc1 17039417 RAARAFJMLCLIJT-UHFFFAOYSA-N 293.758 1.294 50 1 CDGF OB(O)c1cccc(CSCCc2ccccc2)c1 195017665 ZTIGWRZTQYFQOL-UHFFFAOYSA-N 272.178 1.842 50 1 CDGF COC(=O)/C(C#N)=C1\NC(=O)C[C@H](c2ccccc2)[C@H]1C#N 6001667 ROOZMSDNCRRZJK-UTBUBNTNSA-N 295.298 1.381 50 1 CDGF N=C(CSS(=O)(=O)O)N[C@@H]1C[C@H]2CC[C@H]1C2 105300996 MTXZZJCYHSYXTB-BIIVOSGPSA-N 264.372 1.278 50 1 CDGF CCOC(=O)c1cc(CI)[nH]n1 27724349 HAVDKQDQYLCPFV-UHFFFAOYSA-N 280.065 1.521 50 1 CDGF CC[C@@]1(C)C/C(=N\NC(N)=O)c2cc(O)ccc2O1 98083919 MBNBSWPKDCSBHY-LERPTODRSA-N 263.297 1.716 50 1 CDGF Cc1c(NC(=O)[C@@H](C)Cl)cccc1C(=O)NC(N)=O 40954607 KIAPJLVXWMLSRB-SSDOTTSWSA-N 283.715 1.369 50 1 CDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 101603339 DABORJCHZSJBJP-JMCBBATMSA-N 262.305 1.701 50 1 CDGF biogenic CCOCCOC(=O)/C(C#N)=C(/CC)NC[C@H]1CCCO1 35329187 QEKPETBORGLTIV-HUTFPVNGSA-N 296.367 1.522 50 1 CDGF Nc1ccnc2[nH]c(/C=C\CBr)nc12 586974787 ZTMFOHGNGAJCIL-UPHRSURJSA-N 253.103 1.948 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](OC)[C@@H](O)[C@@H]12 2356741121 LLBLIKFCCYKNDS-QPSCCSFWSA-N 292.331 1.326 50 1 CDGF CC=CC1=C(Cl)C(=O)[C@H](Cl)[C@]1(O)C(=O)OC 2356745381 VFXXEEUGYINLKM-WPRPVWTQSA-N 265.092 1.150 50 1 CDGF Cn1cccc1CC(=O)N/N=C\C=C/c1ccco1 34097903 JIZSWFPNBFZAJT-PIYIBEGASA-N 257.293 1.976 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]34OO[C@@](C)(CC[C@@H]13)O[C@H]4O[C@H](O)[C@]21CO1 169371411 BWDWMLPIQXEDCE-FFBDKCSXSA-N 298.335 1.320 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]3[C@@](C)(O)CC[C@H]4OOC[C@]34CC[C@H]12 2356421194 BXNUUCLSISCEEV-ACBLYQCWSA-N 280.320 1.356 50 1 CDGF CCCCC=CN(NC(C)=O)C(=O)CCC1=CCOC1=O 2356397470 NMCVRQIONBYWQT-UHFFFAOYSA-N 294.351 1.833 50 1 CDGF CC1=C(/C=C/C=C/C=C(\C)CC(=O)O)C(=O)OC1=O 85551099 GVPKNZKEEGUVAT-RWZKFJQPSA-N 262.261 1.920 50 1 CDGF NNC(=O)Cn1c(-c2ccco2)nc2ccccc21 299821637 GDQGGNJXCJLGRO-UHFFFAOYSA-N 256.265 1.286 50 1 CDGF NNC(=O)c1ccc2nc(C3CCC(N)CC3)[nH]c2c1 587256140 BQFHBWCQHGABTD-UHFFFAOYSA-N 273.340 1.151 50 1 CDGF COc1ccccc1OCC(=O)N/N=C/c1ccc[nH]1 510801 GNVMSFRYPNYULN-CXUHLZMHSA-N 273.292 1.552 50 1 CDGF CC1(C)C=CC(=O)[C@@]2(C)OO[C@@H]3C[C@]12CC[C@@H]3O 84620113 JWSNYZFGMPURDW-GZZJDILISA-N 252.310 1.772 50 1 CDGF O=C(CCCCCC(=O)NN=C1CCCC1)NO 95808195 GNPHCXUPXVORAE-UHFFFAOYSA-N 255.318 1.489 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OO)C(=C)[C@]3(O)C[C@H]12 238740206 DCWGOMIVYTZGJD-URFZWBKFSA-N 280.320 1.824 50 1 CDGF Oc1nc(O)c2nc(/C=C\CBr)[nH]c2n1 586973361 INTNAQPDGGCUCV-UPHRSURJSA-N 271.074 1.172 50 1 CDGF CC1=C[C@H](CCl)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@@H](O)[C@@H]12 2356692298 QKJLLOAUPRZCST-SLFYDOTPSA-N 298.766 1.750 50 1 CDGF Cc1cc(O)c2c3c(c(O)cc(O)c13)C(=O)OC2=O 85560659 XATNJPZRZMFOSO-UHFFFAOYSA-N 260.201 1.576 50 1 CDGF C[C@@]12CC[C@@H]3CCC[C@@H]4CC(=O)O[C@H](O1)[C@@]34OO2 253646336 NGQPRIKIGQHDJB-IINAIABHSA-N 254.282 1.903 50 1 CDGF O=C(O[C@H]1CC[C@H]2OO[C@@H]1O2)c1ccc([N+](=O)[O-])cc1 105477877 MVGQRQHLQWUYRF-UMNHJUIQSA-N 281.220 1.545 50 1 CDGF CCO[C@@H](CBr)O[C@@H]1C(=O)OCC1(C)C 5923756 GLSNYCQCGYJLMV-HTQZYQBOSA-N 281.146 1.712 50 1 CDGF CN(C)C(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 103183602 OADRBQYZWRMZAH-UHFFFAOYSA-N 255.186 1.563 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1CC=C1[C@H](COO)CC[C@H](C)[C@@]12O 2356492893 FFWOITLNCZSYIB-ATYMOLOSSA-N 280.320 1.681 50 1 CDGF O=C(CCCCCCC(=O)N/N=C/c1nccs1)NO 95808214 QBVXVFIWWHUMDW-NTEUORMPSA-N 298.368 1.439 50 1 CDGF CN(N=O)C(=O)Nc1ccc([C@H]2CC(=O)N(C)C2=O)cc1 6375637 RBFFGGYOUPSCFK-SNVBAGLBSA-N 290.279 1.304 50 1 CDGF Cc1nc2nc(O)nc(O)c2cc1CCBr 587366686 PCWYDHOGAOGVNB-UHFFFAOYSA-N 284.113 1.682 50 1 CDGF COC(=O)/C(C#N)=C1\NN=NN1c1ccc(OC)cc1 17191733 JBFDICDXPAHJBS-ZHACJKMWSA-N 273.252 1.295 50 1 CDGF CCOC(=O)[C@](CCC#N)(OOC(C)(C)C)C(C)=O 95553063 OISUSMSHBUXVIO-CYBMUJFWSA-N 271.313 1.928 50 1 CDGF COc1cc(/C=C\c2ccc(B(O)O)cc2)cc(OC)c1 203682493 KOWSADMXACKWTI-ARJAWSKDSA-N 284.120 1.554 50 1 CDGF C=C1[C@H](O)[C@H](O)CC(C)(C)[C@]12CC=C(C=O)CC2 2356550055 BAMRASWZSGKHNY-IPYPFGDCSA-N 250.338 1.990 50 1 CDGF CC=C(Cl)C1=C(Cl)C(=O)[C@H](Cl)[C@]1(O)C(=O)OC 2356563091 PSKFUYJUFHLCDN-WPRPVWTQSA-N 299.537 1.716 50 1 CDGF CC1=C(C#N)C(=O)N(C)C(=O)/C1=N/c1ccc(N(C)C)cc1 84923865 XNLDSALKXMOTER-NBVRZTHBSA-N 296.330 1.664 50 1 CDGF CN(C)CCSSCCNC(=O)c1cnccn1 618010545 ZHFQKGWFEITSTK-UHFFFAOYSA-N 286.426 1.149 50 1 CDGF O=C(NNc1ncnc2sccc12)c1cnccn1 1772593757 CUEDRLYKIHOHBP-UHFFFAOYSA-N 272.293 1.238 50 1 CDGF N#CC1=Cc2cccc(OC[C@H]3CNCCO3)c2CC1 13779593 JXVIIJRTZNVEBC-CQSZACIVSA-N 270.332 1.907 50 1 CDGF C[C@@H]1C(=O)O[C@H]2C=C(CO)CCC=C(C=O)CC[C@@H]12 2356522976 BECWIFDDQFURDK-BPNCWPANSA-N 264.321 1.782 50 1 CDGF CC(=O)N[C@H](C(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C 126449551 JRHHPZJANLMESI-LBPRGKRZSA-N 280.280 1.661 50 1 CDGF N#Cc1ccccc1/C=N/NC(=O)c1cnccn1 45262105 YFTPXVOCCDVMBS-CAOOACKPSA-N 251.249 1.112 50 1 CDGF NC(=O)N/N=C\c1ccc(Oc2ccncc2)cc1 40718672 MICRFRUBLYAXDL-SXGWCWSVSA-N 256.265 1.876 50 1 CDGF CC#CC#C/C=C1/O[C@@]2(CCCCO2)[C@H](O)[C@H]1Cl 238738494 DMMBZMGXTNBDKO-NJHQBVJRSA-N 266.724 1.792 50 1 CDGF C[C@@H](CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C)NNC(N)=O 13152213 NVVMHSHMFCZKID-NHCYSSNCSA-N 267.373 1.745 50 1 CDGF CCn1c(=O)c2cc(OC)ccc2n2c(CCl)nnc12 26184135 YRJUKWZKZREOQA-UHFFFAOYSA-N 292.726 1.812 50 1 CDGF COc1ccc(/C=C/C(C)=N/OCC(=O)NN)cc1 49784355 PEKDREKYLWPHBI-XTQIXUJHSA-N 263.297 1.091 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(O)CCl)[C@@H]2[C@H](C)C(=O)C[C@@H]12 14924186 RXUIKPFKVDKIDO-AAUNJFPOSA-N 298.766 1.689 50 1 CDGF endogenous,in-man COc1ccc(/C=N/NC(=O)NCCCN(C)C)cc1 1635053 KSTBXGQYCUMRFV-LFIBNONCSA-N 278.356 1.280 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C=O)CCC=C(C(=O)OC)CC[C@H]12 2356690379 UYKVDFBLIJFVRL-ZIAGYGMSSA-N 290.315 1.883 50 1 CDGF O=P(O)(O)CCCCI 85591654 GLMSALLPLPLEGI-UHFFFAOYSA-N 263.999 1.379 50 1 CDGF in-vitro Cc1cccc2nc(CCNC(=O)CBr)[nH]c12 586970555 CJRVRAYHZACQRE-UHFFFAOYSA-N 296.168 1.925 50 1 CDGF COc1cncc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12 586907152 STHYMWUFLPNOEC-UHFFFAOYSA-N 295.254 1.944 50 1 CDGF C=CC[S@](=O)C/C=C/SSC[C@H](N)C(=O)O 13309451 URBPKPSYQPHFAT-SYOLSIPBSA-N 281.424 1.228 50 1 CDGF endogenous,in-man COc1c(O)c(OC)c(OC)c(OC)c1C=CC=O 2356448068 NYZCSOGYWISDAF-UHFFFAOYSA-N 268.265 1.639 50 1 CDGF C=CCc1cc2c(O)nc(O)nc2nc1CCl 587365332 CIHGEMGMQJAICR-UHFFFAOYSA-N 251.673 1.903 50 1 CDGF CC(C)[C@H]1C[C@H]2C(C=O)=CCC[C@]2(C)[C@H](O)[C@@H]1O 13320952 KAQCTOHOWHIWCT-KHMAMNHCSA-N 252.354 1.926 50 1 CDGF O=C(N/N=C/c1cc(O)ccc1O)c1cccs1 28565177 JTAUPOKLRFSUMO-NTUHNPAUSA-N 262.290 1.923 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ncns1 1857575256 MLCRPAVSJQQFBJ-LREOWRDNSA-N 290.260 1.922 50 1 CDGF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CC[C@H](O)[C@H]3C[C@@H]12 2356332029 ZKGFAIXNJVVISV-SVPLCASGSA-N 266.293 1.434 50 1 CDGF N#CC1=C(SCc2ccccc2)S[C@H](CO)NC1=O 6721002 TXZRNSQJIGNMRZ-LLVKDONJSA-N 292.385 1.836 50 1 CDGF NNC(=O)c1c[nH]c2ccc(OC(F)(F)F)cc2c1=O 68135065 LTFZMHLEYVWEPJ-UHFFFAOYSA-N 287.197 1.030 50 1 CDGF N#CC(C#N)=CN1CCN(C(=O)c2ccco2)C1=O 40892334 GUCUBJMWEJQTAB-UHFFFAOYSA-N 256.221 1.088 50 1 CDGF CC(=CC(=O)O[C@H]1C=C(C=O)C(C)(C)C=C1C)CO 2356594277 OBDJOZFVZUOEQW-ZDUSSCGKSA-N 264.321 1.948 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1CC=C1[C@H](COO)CC[C@@H](C)[C@@]12O 2356492896 FFWOITLNCZSYIB-ICGCPXGVSA-N 280.320 1.681 50 1 CDGF C=CCNC(=O)c1onc(CCl)c1C(=O)OC 8691311 AYKMTIYMNBPQED-UHFFFAOYSA-N 258.661 1.116 50 3 CDGF O=C1O[C@@H]2[C@@H](I)[C@H]3[C@@H]4CC[C@@H]3[C@@H]2[C@@H]14 195499481 AXJLIBVTGUIXGP-ISGRCBGRSA-N 290.100 1.617 50 1 CDGF O=C(N/N=C/c1cc(O)ccc1O)c1ccccc1O 95808996 BOSNJUHQQUVQJX-OVCLIPMQSA-N 272.260 1.567 50 1 CDGF Cn1c(=O)c2ccccc2c(=O)n1CCBr 169350371 MXVYOKWGSZUABL-UHFFFAOYSA-N 283.125 1.095 50 1 CDGF Cc1cc2c(O)nc(O)nc2nc1CBr 587367303 VVTWGRJWHLXASH-UHFFFAOYSA-N 270.086 1.639 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2ccc(CCO)cc2[nH]1 587009862 WGKOQEKDTURKNM-UHFFFAOYSA-N 295.770 1.688 50 1 CDGF C[C@H]1C=C(C=O)[C@@H](CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486953 MABZIKXHSLOMDZ-RORMEEMCSA-N 252.354 1.783 50 1 CDGF endogenous,in-man N#C/C(=C\c1ccccc1)c1nc2c(O)nc(O)nc2[nH]1 587189143 YPUQGJKJXKSAKA-RMKNXTFCSA-N 279.259 1.828 50 1 CDGF Cn1ncc([N+](=O)[O-])c1C[N+](C)(CCCl)CCCl 43356626 DJGRSOGQKNFQDU-UHFFFAOYSA-N 296.178 1.753 50 1 CDGF C=C(NNC(=O)c1cnn(-c2ccccc2)c1N)OCC 957994840 JRGANFQRMMRNKP-UHFFFAOYSA-N 287.323 1.197 50 1 CDGF O=C(N/N=C/c1ccc(CO)o1)c1cccs1 1857653472 URJHDMQGDZWRHD-WUXMJOGZSA-N 250.279 1.597 50 1 CDGF CC(=O)NCC(=O)N(C)/N=N/c1ccc(C#N)cc1 40827855 WWCPXVGEHZTALN-FOCLMDBBSA-N 259.269 1.151 50 1 CDGF N#CC(C#N)=Cc1ccc([C@H](O)P(=O)(O)O)cc1 31829887 FLWMTRKVFUXSHZ-LLVKDONJSA-N 264.177 1.286 50 1 CDGF N#Cc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1 34893279 DYZSJHSFHRQNOO-VXLYETTFSA-N 279.303 1.515 50 1 CDGF NC(=O)C1CCC2(CC1)OOC1(CCCCC1)OO2 44146135 BVQYGXVPFRWLMT-UHFFFAOYSA-N 271.313 1.929 50 1 CDGF Cn1c(N(CCCl)CCCl)cnc1[N+](=O)[O-] 5504308 IVZGPMCBVZOHMX-UHFFFAOYSA-N 267.116 1.612 50 1 CDGF C[C@@H]1C(=O)C[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]32OO4 44031895 UKQYESKOGRCWMK-FPBLSFLHSA-N 296.319 1.574 50 1 CDGF CCOC(=O)[C@@H](Cl)c1nc2nc(O)nc(O)c2cc1C 587366680 OYNGAKFIPDSTKB-ZETCQYMHSA-N 297.698 1.587 50 1 CDGF N#CC1=C(N)[C@@H]2Cc3cc(N)ccc3O[C@@H]2CC1=N 34804400 SAAJAIYEZJEWQD-NOZJJQNGSA-N 254.293 1.348 50 1 CDGF CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cn1 371629 JCUKMVJJKMVCAF-GIDUJCDVSA-N 286.291 1.396 50 3 CDGF NC(=S)NNC(=O)Cc1ccccc1-c1cccnc1 103173605 WVIGSQQXABTSGS-UHFFFAOYSA-N 286.360 1.156 50 1 CDGF COc1cc2c3c(c1)O[C@H](/C(C#N)=C/N(C)C)[C@@H](C2)C3=O 587428606 KPRAXBDIOFQTQX-PBPOAJCHSA-N 284.315 1.780 50 1 CDGF N[C@H](CCl)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587011396 RPULUPPBPSRDBI-SCSAIBSYSA-N 285.647 1.618 50 1 CDGF Cc1ccc(OC/C(N)=N/NC(=O)c2ccncc2)cc1 6522574 HYOJSGQHVHGIMU-UHFFFAOYSA-N 284.319 1.471 50 1 CDGF C[C@@H](O)CN(C(=O)NCCCl)C1CCCCC1 26393959 FWCHVGWPXDFAMR-SNVBAGLBSA-N 262.781 1.950 50 1 CDGF O=C(CCCCCC(=O)N/N=C/c1nccs1)NO 95809040 WCYFEDWMRMVFCE-MDWZMJQESA-N 284.341 1.049 50 1 CDGF O=NN(CCCl)C(=O)N[C@H](Cc1ccccc1)C(=O)O 5189218 AMQOVKFPGUGUDM-SNVBAGLBSA-N 299.714 1.614 50 1 CDGF Cc1oc2c(c1C)S(=O)(=O)C(C#N)=C(N(C)C)N2 1653558 GETPMQFUCJNYFN-UHFFFAOYSA-N 267.310 1.350 50 1 CDGF CC(=O)O[C@H]1CC[C@H](NC(=O)N(CCF)N=O)CC1 299846576 FWQRRJUOMMCBNX-MGCOHNPYSA-N 275.280 1.523 50 1 CDGF Cc1c(/C=N\NC(=O)[C@]2(C)CC2(Cl)Cl)cnn1C 13136431 TVIPPAZEJJTCIJ-QMCDEGMKSA-N 289.166 1.763 50 3 CDGF CC[C@@]12O[C@@H]([C@H]3OO[C@H]1O3)[C@H]1CCCC[C@H]2C1=O 103208131 TYAAQAOBPUCEQR-RZGAGGNZSA-N 254.282 1.554 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)C[C@@H](O)[C@H]12 2356575845 DABORJCHZSJBJP-MCIONIFRSA-N 262.305 1.701 50 1 CDGF CC1(C)OO[C@]2(O)C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@H]3C=C12 2356583864 KQFWIVNLLMSUTP-QFCKPIOYSA-N 282.336 1.841 50 1 CDGF CCOC(=O)C1=C(C)C[C@H]2C(=O)OC(=O)[C@@H]2C1(C)C 102938407 JLGPUGBYDKERLK-PSASIEDQSA-N 266.293 1.612 50 1 CDGF COC1=C/C(=C/NNC(=O)c2cc(C)oc2C)C=CC1=O 13122355 OUWCKYKKJWNBOM-DHZHZOJOSA-N 288.303 1.684 50 3 CDGF O=P(O)(c1ccccc1O)c1ccccc1O 1020863 IAFWOPORZQMXJN-UHFFFAOYSA-N 250.190 1.319 50 1 CDGF biogenic CC1(C)CCC(=O)[C@@]2(C)OO[C@@H]3C[C@@]12CC[C@]3(O)CO 102974024 HYSZRAXVRXDIDT-RZFFKMDDSA-N 284.352 1.358 50 1 CDGF N#Cc1nc(Cl)cc2nc([C@H](N)CCl)[nH]c12 587010717 NQGDAIMLYIDQIN-SCSAIBSYSA-N 256.096 1.722 50 1 CDGF COC(=O)[C@@H](Cl)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587370968 CAEBRYNBIOSQEF-QWRGUYRKSA-N 283.711 1.691 50 1 CDGF Cc1nc2ccc(C(=O)NN/C=C3\C=CC=CC3=O)cc2[nH]1 15885218 DFBMIZZQTRTKGZ-FMIVXFBMSA-N 294.314 1.685 50 3 CDGF N#Cc1ccc(-c2ccnc(SCC(=O)NN)n2)cc1 2548593 MLVCFWAAADMPPF-UHFFFAOYSA-N 285.332 1.097 50 1 CDGF O=C(O)Cc1cccc(NC(=O)NCCCl)c1 29064388 OFVPILPQBYUAEP-UHFFFAOYSA-N 256.689 1.674 50 1 CDGF CC(C)[C@H]1[C@@H]2C=C(C=O)CC[C@H](O)[C@@]2(C)C[C@H]1O 2356617903 WXEZEXZEIAKUHP-AICCOOGYSA-N 252.354 1.926 50 1 CDGF COc1cc2nc([C@H](N)CCl)[nH]c2cc1OC 587010327 IVJQIWXGMRWZTI-ZCFIWIBFSA-N 255.705 1.819 50 1 CDGF O=C(Cc1cccs1)N[C@@H](B(O)O)c1ccccc1 195794236 LGJCDEZMANATFA-CYBMUJFWSA-N 275.138 1.160 50 1 CDGF CCNC1=C(C#N)C(N)=C[C@H]2Oc3cc(O)c(O)cc3C[C@H]12 101011914 SIHMJJAWUJAQEZ-BJOHPYRUSA-N 299.330 1.261 50 1 CDGF COc1cc(C=CC=O)c(OC)c(OC)c1OC 2356605533 JUIAYCOXGQGLKM-UHFFFAOYSA-N 252.266 1.933 50 1 CDGF CN(N=Nc1[nH]cnc1C(=O)NN)C1CCCCC1 263591655 OGPOVEXXLGHELU-UHFFFAOYSA-N 265.321 1.276 50 1 CDGF O=C(/N=C1\SSC2=NCCN21)c1cccnc1 33976310 RWCCPYIZXSXDSW-RAXLEYEMSA-N 264.335 1.644 50 1 CDGF Nc1nc2c(C[C@H]3CCCSS3)c[nH]c2c(=O)[nH]1 13831881 PIEVCILNJBJSRY-SSDOTTSWSA-N 282.394 1.920 50 1 CDGF CCO/C=C(\C#N)c1ccc2c(O)nc(O)nc2n1 587369718 OAQCVFSPGHLRPA-VOTSOKGWSA-N 258.237 1.337 50 1 CDGF CC(C)(C)[C@H](N)c1nc2ccc(C(=O)NN)cc2[nH]1 587258167 ZTBPWHPKTMLGNQ-SNVBAGLBSA-N 261.329 1.212 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@](C)(CO)O[C@@H]3O[C@]4(C)CC[C@H]1[C@]32OO4 103024819 HTFOUQNUBKRUNT-LPZKKVOTSA-N 284.352 1.983 50 1 CDGF CCOC(=O)[C@H](C=NNC(N)=O)Cc1ccccc1 2356450896 MMBJDIQUAKLQAG-NSHDSACASA-N 263.297 1.063 50 1 CDGF CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)CCl)[C@@H]1O 26639412 UUNUXUGQCZWDMZ-STQMWFEESA-N 294.738 1.486 50 1 CDGF CC(=O)OC(=C(C#N)C#N)c1nccnc1C(C)=O 1650243 VFXDYJZFILADJW-UHFFFAOYSA-N 256.221 1.001 50 1 CDGF N[C@H](CCl)c1nc2ccc(Br)nc2[nH]1 587011382 RLBXBKOHBVAFJY-SCSAIBSYSA-N 275.537 1.959 50 1 CDGF CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=O)[C@@H]1CCC(=O)N1 1911586621 WGIHROLIUIZQJX-PIJSLQODSA-N 275.352 1.359 50 1 CDGF O=C(/N=N/C(=O)NCc1ccccn1)NCCCl 28948516 WJLRJRJKONWCHM-FOCLMDBBSA-N 269.692 1.692 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2ccnc(O)c2[nH]1 587010025 ZMZMFHLBWHDVSA-UHFFFAOYSA-N 268.704 1.254 50 1 CDGF N[C@H](CCl)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587010109 GLASDYZKHKRQQX-RXMQYKEDSA-N 266.688 1.132 50 1 CDGF O=C(O[C@H]1CS[S@@](=O)C1)c1ccc(F)cc1 96911518 GKZLEWMHMNGQJX-FVMDXXJSSA-N 260.311 1.762 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2ccc(CO)cc2[nH]1 587009539 KJWLMYFCICFRPA-UHFFFAOYSA-N 281.743 1.645 50 1 CDGF N=c1[nH]c2nc([C@H](Cl)CCl)nc-2c(Cl)[nH]1 587007951 JKJZSCWXGITDKL-UWTATZPHSA-N 266.519 1.889 50 1 CDGF O=C(N/N=C/c1ccccc1)c1ccc([N+](=O)[O-])o1 58506661 YTMYIPADIKKPLQ-MDWZMJQESA-N 259.221 1.952 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@@H](C)[C@@H]2C(=O)CC(C=O)=CCC1 2356657963 ZHAFMPQRRXIWJC-LEWSCRJBSA-N 262.305 1.989 50 1 CDGF COC(=O)[C@H](Cl)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587370970 CAEBRYNBIOSQEF-WDEREUQCSA-N 283.711 1.691 50 1 CDGF CC(C)Cc1ccc([C@H](C)C(=O)NNC(=O)NO)cc1 84604337 FQDDMMWTQAEJMV-JTQLQIEISA-N 279.340 1.708 50 1 CDGF N#Cc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 95808562 ZVMOLINBSIKGCY-MHWRWJLKSA-N 288.307 1.074 50 1 CDGF N#CCC(=O)N/N=C/c1c[nH]c2ccc(C#N)cc12 1857766349 HYTMRRCQKIEFFX-CAOOACKPSA-N 251.249 1.403 50 1 CDGF O=C(CCCCCCC(=O)N/N=C/c1ccoc1)NO 95808235 ZSBULWUWMGXHEV-NTEUORMPSA-N 281.312 1.576 50 1 CDGF NNC(=O)c1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1 587025356 MAFKQSRNBRXXFB-LLVKDONJSA-N 287.348 1.276 50 1 CDGF C=C1CC[C@@H]2[C@H](C=C(C=O)CC[C@H]1O)[C@@]2(C)CO 2356566793 UHXIFLXDRFQACV-BARDWOONSA-N 250.338 1.847 50 1 CDGF CC1=C2[C@H](C[C@]3(C)C(=C(C=O)[C@@H]4C[C@@H]43)[C@@H]2O)OC1=O 2356701106 UGOMZSBOIHRNKE-UHEPVNHGSA-N 260.289 1.144 50 1 CDGF NNC(=O)c1ccc2nc([C@H]3CCCC(=O)CC3)[nH]c2c1 586885817 NZYVNHRMYFVTHN-VIFPVBQESA-N 286.335 1.783 50 1 CDGF COc1ccccc1NCC(=O)N/N=C/c1ccncc1 3577328 JOLSJUBVJOKHPC-VCHYOVAHSA-N 284.319 1.652 50 1 CDGF CCCc1ccc(Oc2cccc(B(O)O)c2)c(O)c1 170134531 QRGJVNFTAIGFOA-UHFFFAOYSA-N 272.109 1.817 50 1 CDGF C=C1C(=O)O[C@H]2CC(C=O)=CCCC(CO)=CC[C@H]12 299806036 UNEVPSTTWZGXKY-KGLIPLIRSA-N 262.305 1.702 50 1 CDGF CC1(C)N=C(SS(C)(=O)=O)C(C)(C)N1[O] 103559505 IOVNBCKIYXVZMI-UHFFFAOYSA-N 251.353 1.254 50 1 CDGF in-vitro C=C1CC[C@@H](O)[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@]12OO 238746191 KDKUHSUJAFMUPZ-LXAZIXBXSA-N 282.336 1.904 50 1 CDGF N#C/C(=C\c1ccccc1)c1nc2c[nH]c(=N)[nH]c-2n1 587189102 YHIWZQLVRVVHNH-UXBLZVDNSA-N 262.276 1.781 50 1 CDGF O=C(CBr)NCCc1nc2cccc(O)c2[nH]1 586970468 BMBABTAAIRGHDS-UHFFFAOYSA-N 298.140 1.322 50 1 CDGF O=C(CCCCC(=O)N/N=C/c1ccccc1)NO 95809064 TVBLRUPJMNZKRX-GXDHUFHOSA-N 263.297 1.203 50 1 CDGF O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc(O)c1 3579909 XVRFNOKUGJDJGC-NTUHNPAUSA-N 275.220 1.657 50 1 CDGF Oc1nncc2nc(CCCCBr)[nH]c12 586972468 SOBGGTJNHGDUDG-UHFFFAOYSA-N 271.118 1.776 50 1 CDGF O=C(NNC[C@H](O)COc1ccccc1)c1ccccc1 1858327 JCILIWWMVWFSMQ-AWEZNQCLSA-N 286.331 1.361 50 3 CDGF CC1=NN[C@H]2OC(N)=C(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@@H]12 40392866 FDWHCORYBBFHGK-NFAWXSAZSA-N 298.302 1.144 50 1 CDGF C[C@H](Br)c1ccc2c(O)nc(O)nc2n1 587365662 GDOCJFQTUVCJDI-BYPYZUCNSA-N 270.086 1.892 50 1 CDGF O=C(N/N=C/c1ccc([N+](=O)[O-])s1)N1CCOCC1 34461154 FCQCJPIBKMVEEC-YRNVUSSQSA-N 284.297 1.032 50 1 CDGF CC1(C)OO[C@@]2(O)C[C@@]3(C)O[C@H]3CC[C@]3(C)O[C@@H]3/C=C/12 197880347 KQFWIVNLLMSUTP-LDYQCGSLSA-N 282.336 1.841 50 1 CDGF C=CCC/C=N/NC(=O)CCCCCCC(=O)NO 95808223 HWFVOEODNUEIJQ-SDNWHVSQSA-N 269.345 1.901 50 1 CDGF O=[N+]([O-])c1cncc2nc(CBr)[nH]c12 586972368 OEXMICPCRHOXOI-UHFFFAOYSA-N 257.047 1.761 50 1 CDGF CCN1CCC[C@@H](NC(=O)N(CCCl)N=O)C1 5432537 DHBZYZKYNZGDIL-SECBINFHSA-N 262.741 1.403 50 1 CDGF C#CCN(CC#C)c1ccc(/C=C(\C#N)C(=O)O)cc1 205336298 YOJPLQRGAYWLBC-SDNWHVSQSA-N 264.284 1.751 50 1 CDGF COCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1 101741079 JXYHCUXGMMMCIG-XFXZXTDPSA-N 287.275 1.545 50 1 CDGF CN[P@@](=O)(OCCC=O)N(CCCl)CCCl 100789330 XAHLHDPPBAEDOM-MRXNPFEDSA-N 291.115 1.699 50 1 CDGF CN(N/C=C1\C=CC=CC1=O)C(=O)c1ccccc1N 138253525 XKMNFHBPLIHBMH-ZHACJKMWSA-N 269.304 1.424 50 3 CDGF C[C@@H]1CC[C@@H]2[C@@]3(CO3)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4 43278993 BWDWMLPIQXEDCE-FMFSELDHSA-N 298.335 1.320 50 1 CDGF NNC(=O)c1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1 587023407 PGVSSGDLAIZCAP-UHFFFAOYSA-N 293.739 1.943 50 1 CDGF C[C@@H]1CC[C@H]2[C@@]34OO[C@@](C)(CC[C@@H]13)O[C@@H]4OC(=O)[C@]21CO1 195229062 YRHDWSONYNOKDK-DLSXRBOOSA-N 296.319 1.528 50 1 CDGF Oc1nc(O)c2cc3c(nc2n1)C[C@@H]3CBr 587365766 HCELWOCFNODKOS-SCSAIBSYSA-N 282.097 1.471 50 1 CDGF O=C1C=CC(Cl)=C/C1=C\NNC(=O)c1cccnc1 13126528 LZAXLYFIXABDLU-CSKARUKUSA-N 275.695 1.462 50 3 CDGF NNC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 103291043 XVSFOJWHSBTUKF-UHFFFAOYSA-N 299.286 1.241 50 1 CDGF C/C1=C\[C@@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2C/C(C=O)=C\CC1 138478375 LIJQWAJRNJAWDC-ZHLMKRLESA-N 264.321 1.781 50 1 CDGF N#C[C@H](C(=O)O)[C@@H]1C(=O)N(CCCl)c2ccc(F)cc21 13494117 VIAHQDYTSXHVMJ-GXSJLCMTSA-N 296.685 1.719 50 1 CDGF NNC(=O)c1ccccc1NC(=O)c1ccc(F)cc1 167819671 CXGYKKPKPGGMKT-UHFFFAOYSA-N 273.267 1.682 50 1 CDGF CCOC(=O)[C@@H]1C[C@H](N(CCCl)CCCl)CN1 22038605 UWJJSBXYRAPJEN-UWVGGRQHSA-N 283.199 1.060 50 1 CDGF O=C1C(COCCCl)=CS(=O)(=O)c2ccccc21 27992145 HARAMUQUMADASW-UHFFFAOYSA-N 286.736 1.796 50 1 CDGF NNC(=O)c1ccc2nc([C@H](Cl)CCl)[nH]c2c1 587007406 DACNVJOTHGBNSA-ZCFIWIBFSA-N 273.123 1.685 50 1 CDGF CC1=CC=C(C=O)C(C)(C)[C@H]1OC(=O)/C=C(\C)CO 14511376 OITVWQNYQGPKEG-RNVIBTMRSA-N 264.321 1.948 50 1 CDGF CCn1ncc(/C=N\NC(=O)COc2ccccc2)c1C 15989806 WZNZPIXBEOUUJG-SXGWCWSVSA-N 286.335 1.741 50 3 CDGF CC(C)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]1C=C(C=O)CC[C@H]2O 238750998 WXEZEXZEIAKUHP-SBJFKYEJSA-N 252.354 1.926 50 1 CDGF C=C[C@]1(C)C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O 34172269 ZTRSVJILTKDCGR-DKBOKBLXSA-N 262.305 1.412 50 1 CDGF C=C1C(=O)O[C@@H]2C/C(C=O)=C/CC/C(C)=C\[C@@H](O)[C@H]12 141583469 AIWBJIOCQDWGGI-ICUQVZNMSA-N 262.305 1.701 50 1 CDGF O=c1c2ccc(F)cc2ncn1CCBr 473121103 FKKVJOYIPILJTP-UHFFFAOYSA-N 271.089 1.931 50 1 CDGF CC#CC#CC#CC#C/C=C/[C@H](CCl)OC(C)=O 13386596 UTMZNVUZCHQAML-AYJWMTRPSA-N 258.704 1.747 50 1 CDGF C[C@@H]1C=C(C=O)[C@@H](CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486951 MABZIKXHSLOMDZ-WJUUCBRBSA-N 252.354 1.783 50 1 CDGF endogenous,in-man C[C@@H]1CC[C@H]2[C@](C)(CO)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 1772616467 HTFOUQNUBKRUNT-HXNAKVDVSA-N 284.352 1.983 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)C[C@H](O)[C@@H]12 2356575844 DABORJCHZSJBJP-BFHYXJOUSA-N 262.305 1.701 50 1 CDGF C[C@@H](N)[C@@]1(CCl)c2ccsc2CCN1C(N)=O 962719559 XGPNRHKANTZJSA-HQJQHLMTSA-N 273.789 1.466 50 1 CDGF Cc1noc(C)c1C(=O)/N=C1\SSC2=NCCN21 137363036 NTUKRRUALFMKEO-BENRWUELSA-N 282.350 1.854 50 1 CDGF COC(=O)C1=C[C@H](O)[C@]23OO[C@H]1C[C@@]2(C)CC[C@@H]3C(C)C 238757924 BZODLVUNDCEFAE-GADBESIXSA-N 296.363 1.992 50 1 CDGF CN(C)CCSSCCNC(=O)[C@H]1CCOC1 618009842 LOGDLZWBHFEVHW-JTQLQIEISA-N 278.443 1.082 50 1 CDGF Nc1ccccc1C(=O)NNC(=O)c1ccccc1O 1858330 ZELPKRZUDOCMIO-UHFFFAOYSA-N 271.276 1.049 50 1 CDGF CCOc1cc2c(cc1O)C[C@@H]1C(N)=C(C#N)C(=N)C[C@@H]1O2 34804324 JNUOMCNGLYMZLA-XPTSAGLGSA-N 299.330 1.870 50 1 CDGF C[C@@H]1CC[C@H]2[C@@]3(CO3)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 146704614 BWDWMLPIQXEDCE-XEIMXBNVSA-N 298.335 1.320 50 1 CDGF COC(=O)/C(C#N)=C1\NN=NN1CCCc1ccccc1 17191737 ZNHLDYHIXQWHJO-OUKQBFOZSA-N 285.307 1.715 50 1 CDGF CS(=O)(=O)N1C[C@@H](CCl)c2ccc(O)cc21 1645436 NKRUFEUYGKNSDG-SSDOTTSWSA-N 261.730 1.494 50 1 CDGF OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1 1772630677 KRQCUYXETWACBK-OWOJBTEDSA-N 290.511 1.601 50 1 CDGF Cc1ccc(NCC(=O)NN/C=C2/C=CC=N2)cc1 13118854 FVZXRCUOTWILHR-LCYFTJDESA-N 256.309 1.510 50 3 CDGF C[C@@H]1CC[C@H]2[C@@H](C(=O)O)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 103105780 PVCLJIDGDDULND-QZQBNTTGSA-N 298.335 1.933 50 1 CDGF C/C(=C(\C#N)C(=O)O)c1c(O)c2ccccc2oc1=O 84652657 HZGSSOKJQHPSSY-CLFYSBASSA-N 271.228 1.880 50 1 CDGF NNC(=O)CSc1ccc(-c2ccccc2)nn1 957853834 ZSHYCFYQSVBJGY-UHFFFAOYSA-N 260.322 1.226 50 1 CDGF CC[C@@]1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)[C@@]2(O)OO1 85734417 QOKYQZNVJVFQNL-GJZGRUSLSA-N 282.336 1.936 50 1 CDGF COc1cc(C=CC=O)cc2c1OC(C)(C)[C@H](O)C2 2356416953 LSAXADXKZSCAEI-CYBMUJFWSA-N 262.305 1.982 50 1 CDGF CN(C)c1ccc(/C=N/NC(=O)NCCCC(=O)O)cc1 28642869 QNMUMNPPNCQVIT-MHWRWJLKSA-N 292.339 1.251 50 1 CDGF CCC/C(CC(=O)OCC)=N/NC(=O)c1ccncc1 101863487 PICANDUIQSNZJI-VBKFSLOCSA-N 277.324 1.921 50 1 CDGF O=[N+]([O-])c1cnc2[nH]c(CBr)nc2c1 586972226 KHFBERLBGPJIQO-UHFFFAOYSA-N 257.047 1.761 50 1 CDGF O=C(CBr)NCCc1nc2cnccc2[nH]1 586971065 LNQNQUJWVIKGPS-UHFFFAOYSA-N 283.129 1.012 50 1 CDGF C=C1C(=O)O[C@@H]2C/C(C=O)=C\CC/C(C)=C\[C@@H](O)[C@H]12 13324257 AIWBJIOCQDWGGI-GAUGLIELSA-N 262.305 1.701 50 1 CDGF CCOC(=O)NNC(=N)c1cccc([N+](=O)[O-])c1 1647549 SBCTVAYRVINUER-UHFFFAOYSA-N 252.230 1.171 50 1 CDGF N#CC1=C(SCc2ccccc2)S[C@@H](CO)NC1=O 6721001 TXZRNSQJIGNMRZ-NSHDSACASA-N 292.385 1.836 50 1 CDGF CCOC(=O)c1ccc(C(=O)/C(C#N)=C2\CCCN2)n1C 1654370 ILTZUNCDJGOAKU-ZHACJKMWSA-N 287.319 1.546 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)C[C@@H](O)[C@@H]12 253665505 DABORJCHZSJBJP-MGPQQGTHSA-N 262.305 1.701 50 1 CDGF O=C(NNC(=O)c1ccccc1S)c1ccccc1O 1858328 GMKXQIDJHZSYRQ-UHFFFAOYSA-N 288.328 1.756 50 1 CDGF O=NN(CCCl)C(=O)NCCCC(=O)NCCCl 28233004 ZMZYGHZFHQDEQT-UHFFFAOYSA-N 299.158 1.053 50 1 CDGF CCOCCOC(=O)/C(C#N)=C(/C)NCc1ccco1 35329399 GTJCYWSURUBQQN-QBFSEMIESA-N 278.308 1.746 50 1 CDGF Cc1ccc(C)n1-c1cc(C(=O)NN)ccc1C(=O)O 145159992 VTEOEZZCPIDOEZ-UHFFFAOYSA-N 273.292 1.396 50 1 CDGF C[C@@]12CC[C@H]3CCC[C@H]4CC(=O)O[C@H](O1)[C@@]43OO2 100863258 NGQPRIKIGQHDJB-BNPPUKTJSA-N 254.282 1.903 50 1 CDGF NNC(=O)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953567 MJUFNBLHMLFBJY-UHFFFAOYSA-N 276.299 1.566 50 1 CDGF CN(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H]2CCl 1857886 SEPPXVNYQFNZOD-VIFPVBQESA-N 288.800 1.855 50 1 CDGF C=C1C(=O)O[C@@H]2CC(C=O)=CCCC(C)=C[C@H](O)[C@@H]12 2356531793 AIWBJIOCQDWGGI-BFHYXJOUSA-N 262.305 1.701 50 1 CDGF Nc1nc(N)c2ncn(Cc3ccccc3CCl)c2n1 5974374 KQODSXNWVOCPPB-UHFFFAOYSA-N 288.742 1.778 50 1 CDGF CC(=O)OCC1CCC(NC(=O)N(CCF)N=O)CC1 5249330 DSAIPBQRUPSXOR-UHFFFAOYSA-N 289.307 1.771 50 1 CDGF O=C1C=C/C(=C/NNC(=O)c2ccccc2)C=C1O 137007214 AXBQACQCIKMTQC-KTKRTIGZSA-N 256.261 1.386 50 3 CDGF O=C1OC(=O)[C@H]2[C@@H]3C=C(COC4CCCCC4)[C@H](O3)[C@@H]12 195042894 SDYLONOACYEYFS-CYDGBPFRSA-N 278.304 1.359 50 1 CDGF O=C(N/N=C/c1cccnc1)c1cc2ccccc2oc1=O 1857634476 WHJXDFKWSUGEPV-VCHYOVAHSA-N 293.282 1.952 50 1 CDGF O=C(CBr)NCCc1nc2cccnc2[nH]1 586971168 NKGWYNCFTIWGAD-UHFFFAOYSA-N 283.129 1.012 50 1 CDGF Cc1cc(C(=O)NN)n(-c2ccc(Cl)cc2)n1 957608743 XEVGEYLCNLVJNU-UHFFFAOYSA-N 250.689 1.438 50 1 CDGF C/C(NNC(=O)c1ccncc1)=C1/C=CC(=O)C=C1O 104025991 YEISIWVJAUPVEZ-FMIVXFBMSA-N 271.276 1.171 50 3 CDGF C#CCOc1ccc(/C=N/NC(=O)c2ccccn2)cc1 65996882 ANUUNUAOPCGSSV-LDADJPATSA-N 279.299 1.858 50 1 CDGF O=C(N/N=C\c1ccc(O)cc1O)c1ccncc1 17312738 CKBWTRSIUARPEC-NVNXTCNLSA-N 257.249 1.257 50 1 CDGF C=C1C(=O)O[C@H]2C=C(C=O)CCC=C(C(=O)OC)CC[C@@H]12 2356690376 UYKVDFBLIJFVRL-KBPBESRZSA-N 290.315 1.883 50 1 CDGF COC(=O)N/N=C\c1ccc(/C=N/NC(=O)OC)cc1 33307962 RCSUQSPAOHOBKS-MFUUIURDSA-N 278.268 1.066 50 1 CDGF CC(=O)Nc1ccc(-c2ccc(/C=N/NC(N)=O)o2)cc1 2178317145 LUKBAAOBHJPRJQ-LZYBPNLTSA-N 286.291 1.907 50 1 CDGF COC(=O)C(=O)[C@H](Cl)[C@@]1(C)NCCc2c(C)ccnc21 963082201 ASTKQTHNBLISQK-SMDDNHRTSA-N 296.754 1.100 50 1 CDGF O=C(CCCl)Nc1nnc(CCCl)s1 66101047 VNSAFFKZJNYGNW-UHFFFAOYSA-N 254.142 1.887 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)C(=O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4 169338372 YRHDWSONYNOKDK-BCLBKFSSSA-N 296.319 1.528 50 1 CDGF C[C@@H]1CC[C@H]2[C@@]3(CO3)[C@@H](O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 169371409 BWDWMLPIQXEDCE-GLPXPGTLSA-N 298.335 1.320 50 1 CDGF N#CC1=C(N)N=C2SC(=S)NN2[C@@H]1c1ccccc1 1857757121 NHUIGZOKUKZGPX-SECBINFHSA-N 287.373 1.629 50 1 CDGF C[C@@H](Cl)C(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 27630520 OAMRTMCLWYTVGB-MRVPVSSYSA-N 279.727 1.867 50 1 CDGF CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2Cl)O1 95921485 VCDDIVCAQXJYLP-SRQGCSHVSA-N 278.732 1.622 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1 1857549539 ZKRQABHOTXAMRF-YCRREMRBSA-N 284.231 1.860 50 1 CDGF CC(=O)N[C@@H](CSCC=C(C)C)C(=O)CCl 27632452 MMGQIKSTGANWJW-JTQLQIEISA-N 263.790 1.998 50 1 CDGF CC(C)[C@@]12OO[C@@](C)(C[C@H]1O)C1=C([C@@H]2O)[C@H](C)CC1=O 70455007 DJCYVGGVILUPNY-RMROANFSSA-N 282.336 1.133 50 1 CDGF biogenic,in-vitro COc1cc(/C=C/C=O)cc2c1O[C@H](C(C)(C)O)C2 40977232 IUYQXZUODYUOIG-IHVVCDCBSA-N 262.305 1.982 50 1 CDGF CO[C@H]1[C@H](Cl)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 40429231 NDMLPFGISIJEOY-HGQQYVGVSA-N 292.759 1.663 50 1 CDGF C=CCC1=C[C@]23C[C@@H](C(C)(C)O)O[C@]2(CC1=O)OO3 2356486202 IWYBQNYTWANHQT-FPMFFAJLSA-N 266.293 1.418 50 1 CDGF O=C(N/N=C/c1cccnc1)C1=NN[C@H]2CCCC[C@@H]12 95594816 ILSSIPDKDINABL-QPBATNEMSA-N 271.324 1.050 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2ccc(O)cc2[nH]1 587009404 DPHQHXVRDSETRN-UHFFFAOYSA-N 267.716 1.859 50 1 CDGF CO[C@H](C(=O)NNC(C)=C1C=CC(=O)C=C1)c1ccccc1 13124276 VFUQTFHVCWQEOE-INIZCTEOSA-N 298.342 1.964 50 3 CDGF O=C(N/N=C/c1ccc2c(c1)OCCO2)c1ccccn1 6890757 GWTPRVZMDVGVBX-LICLKQGHSA-N 283.287 1.617 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@H]2C(=C)[C@@H](O)C[C@@H]12 238744421 CERFFUSNAFWYOP-AQEIEYEASA-N 298.766 1.401 50 1 CDGF N#C/C(=C\c1ccc(O)c(O)c1)c1[nH]nc(N)c1C#N 111453340 UESNEMVKRVCPAV-FPYGCLRLSA-N 267.248 1.339 50 1 CDGF investigational C[C@@H]1C=C(C=O)[C@H](CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486955 MABZIKXHSLOMDZ-NGBXAZJTSA-N 252.354 1.783 50 1 CDGF endogenous,in-man C[C@@H]1CC[C@H]2[C@@]3(CO3)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 58668888 BWDWMLPIQXEDCE-KYLVNKGKSA-N 298.335 1.320 50 1 CDGF C[C@@H]1C=C(C=O)[C@@H](C=O)[C@H](O)[C@H]2CC(C)(C)C[C@H]12 85876799 XXMVNOYKYOCDTD-RGCYKPLRSA-N 250.338 1.990 50 1 CDGF in-man C/C(C=O)=C\CC[C@H](C)C/C=C/C(=O)NC[C@H](N)CCO 45495556 XDMPEVRJWNVSEC-OISXMISRSA-N 296.411 1.320 50 1 CDGF O=C(N[C@@H](CO)[C@H](F)c1ccccc1)C(Cl)Cl 26575215 WGWSVZIUSDKIRG-DTWKUNHWSA-N 280.126 1.978 50 1 CDGF O=C1OC(=O)[C@@H]2[C@H]1[C@@H]1C=C(COC3CCCCC3)[C@@H]2O1 169311552 SDYLONOACYEYFS-LOWDOPEQSA-N 278.304 1.359 50 1 CDGF CC1(C)C=C2[C@@H](O)C(C)(C)C(=O)C(C)(C)[C@]2(O)OO1 2356393533 MKPFXICTVKHFPB-YMTOWFKASA-N 270.325 1.338 50 1 CDGF O=C(/C=C/c1ccc(F)c(F)c1)c1ccc(B(O)O)cc1 195215971 IYFRSFJWVFBTRB-KRXBUXKQSA-N 288.058 1.541 50 1 CDGF O=C(NNc1nncc(-c2ccccc2)n1)C(Cl)Cl 1842288 HRBULZPWURVZGD-UHFFFAOYSA-N 298.133 1.785 50 1 CDGF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CC[C@H](O)[C@@H]3C[C@H]12 2356332028 ZKGFAIXNJVVISV-OIRVYTLQSA-N 266.293 1.434 50 1 CDGF O=C(CCl)Nc1ccc([C@H]2C[C@@H]3CC[C@@H]2N3)cn1 100011405 XUSGODCXISXICT-AXFHLTTASA-N 265.744 1.867 50 1 CDGF CCn1cc(/C=N\NC(=O)c2ccc(F)cc2)cn1 33307744 WWFLKMBHHGEHKV-CHHVJCJISA-N 260.272 1.806 50 3 CDGF Oc1nc(S)nc2[nH]c(/C=C\CBr)nc12 586974785 ZRXGXEUNOVFZDJ-UPHRSURJSA-N 287.142 1.755 50 1 CDGF C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NC[C@H](N)CCO 40900769 QRTBWRPXUZOPJH-CLKWWHDKSA-N 294.395 1.240 50 1 CDGF Cc1c(/C=N\NC(=O)c2c[nH]c3ccccc23)cnn1C 13111525 IJFFLRFIOGPGDW-IDUWFGFVSA-N 281.319 1.974 50 3 CDGF C[C@]12CC[C@H]3CCC[C@@H]4CC(=O)O[C@@H](O1)[C@]34OO2 169320746 NGQPRIKIGQHDJB-QVWLAYSOSA-N 254.282 1.903 50 1 CDGF CCOC(=O)c1ccc2nc([C@H](N)CCl)[nH]c2c1 587009605 AHVSPRDLRGZMJU-MRVPVSSYSA-N 267.716 1.978 50 1 CDGF Cc1nn(C)c2c1[C@@H](c1ccc(C#N)cc1)C(C#N)=C(N)O2 1772614025 VGLXRXMMUCHJJJ-AWEZNQCLSA-N 291.314 1.818 50 1 CDGF O=C(NN/C=N\c1cccc([N+](=O)[O-])c1)c1ccncc1 73140470 NMXRAPPKNRSSRY-UHFFFAOYSA-N 285.263 1.584 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cccnc2[nH]1 587009737 POBIGKHIAXSACA-UHFFFAOYSA-N 252.705 1.548 50 1 CDGF CC(C)C/C=N/NC(=O)Nc1nnc(S)s1 28863671 PINOROQDJJEYIM-RUDMXATFSA-N 259.360 1.980 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)CC(=C)[C@@]3(OO)C[C@@H]12 2356465204 JWOOWPXMOCPZQR-MIBAYGRRSA-N 280.320 1.824 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(O)CCl)[C@@H]2[C@@H](C)C(=O)C[C@@H]12 14924184 RXUIKPFKVDKIDO-ZGILNNDFSA-N 298.766 1.689 50 1 CDGF endogenous,in-man C=C1C(=O)O[C@H]2[C@@H]3[C@@H](C=C[C@@]3(C)OO)[C@@](C)(O)CC[C@H]12 2356668230 IGEXFLYXTMSURA-XFWGRBSCSA-N 280.320 1.680 50 1 CDGF CC1(C)CCC[C@]2(C)[C@@H]1[C@@H](O)C=C(C=O)[C@]2(O)C=O 257377957 AMHCJQBKGMEAAJ-CTHBEMJXSA-N 266.337 1.249 50 1 CDGF CO[C@H]1O[C@]2(C)CC[C@H]3CCC[C@@H](CCO)[C@@]13OO2 100988393 OWYLKXOIOZBQJW-IKOXMDCHSA-N 272.341 1.985 50 1 CDGF C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)CC[C@@H]1OO 2356675354 SIULCJIZNUNMIG-XUXIUFHCSA-N 280.320 1.990 50 1 CDGF NNC(=O)c1ccc2nc([C@@H](N)c3ccsc3)[nH]c2c1 587025437 MAFKQSRNBRXXFB-NSHDSACASA-N 287.348 1.276 50 1 CDGF O=C(N/N=C/c1cn(-c2ccccc2)nn1)c1ccncc1 72178594 VIYYFTWZWLDNCZ-LICLKQGHSA-N 292.302 1.426 50 1 CDGF O=C(N/N=C/c1ccc(OC(F)F)cc1)C1=COCCO1 3180224 FGQZVYQKQDJFSA-FRKPEAEDSA-N 298.245 1.626 50 3 CDGF CC#CC1=CC=C(C#CC#C[C@H](O)CO)SS1 3790976 ZQSBNRZGWNQTIF-NSHDSACASA-N 262.355 1.533 50 1 CDGF C[C@@H]1CC[C@@H]2[C@]3(CO3)C(=O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 100859037 YRHDWSONYNOKDK-PJHNLYFNSA-N 296.319 1.528 50 1 CDGF C[C@@H]1CC[C@@H]2[C@]3(CO3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 43278786 YRHDWSONYNOKDK-AMWJMBAYSA-N 296.319 1.528 50 1 CDGF O=C(O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 95809736 OIQSMVHKUAQYCD-XNTDXEJSSA-N 265.313 1.890 50 1 CDGF CC1(C)CCC[C@]23C(=O)O[C@H](O)[C@@H]2C(C=O)=CC[C@H]13 2356669610 HSOMCASDHSVRLX-OXJKWZBOSA-N 264.321 1.820 50 1 CDGF NNC(=O)c1ccc2nc([C@@H](Cl)CCl)[nH]c2c1 587007404 DACNVJOTHGBNSA-LURJTMIESA-N 273.123 1.685 50 1 CDGF O[C@@H]1C[C@H]2[C@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F 35224766 USSVIHRJYFGQCJ-SKNVOMKLSA-N 283.599 1.810 50 1 CDGF COC(=O)c1c(CCl)noc1C(=O)NC(C)C 8691316 XSOYOONQTGMJSF-UHFFFAOYSA-N 260.677 1.338 50 3 CDGF C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C=C(C)[C@]1(OO)CC=C(C)[C@H]21 238741043 FYRYMWMYRKGLMQ-IHWVXMPCSA-N 278.304 1.600 50 1 CDGF CCOC1=C/C(=C/NNC(=O)c2cccnc2)C=CC1=O 13118986 GZGNLJRAZGGSBH-PKNBQFBNSA-N 285.303 1.259 50 3 CDGF N#CC(C#N)=C1NCCN1Cc1ccc(Cl)nc1 103209894 MVBZDLTZMNTKNS-UHFFFAOYSA-N 259.700 1.399 50 1 CDGF N#CC1=C(N)[C@@H]2Cc3cc(O)ccc3O[C@@H]2CC1=N 34804501 PJOMLFPVVDPQMV-NOZJJQNGSA-N 255.277 1.472 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1CC=C1[C@H](COO)CC[C@@H](C)[C@]12O 238782971 FFWOITLNCZSYIB-HRULWKHZSA-N 280.320 1.681 50 1 CDGF CC(=O)OCC[N+](C)(C)CI 26167925 GVKHPNWDBCDXNC-UHFFFAOYSA-N 272.106 1.018 50 1 CDGF C/C=C(/CO)C(=O)O[C@@H]1C=C(C=O)C(C)(C)C=C1C 238770632 SLBKZWFCXYMLKC-ZRVMKQEGSA-N 264.321 1.948 50 1 CDGF Cn1c2c([n+](C)c1CCl)C(=O)c1ccccc1C2=O 5423980 RMSDVZZIDYQDEK-UHFFFAOYSA-N 275.715 1.364 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(O)CCl)[C@H]2[C@@H](C)C(=O)C[C@@H]12 14924188 RXUIKPFKVDKIDO-SNHBFLQPSA-N 298.766 1.689 50 1 CDGF endogenous,in-man COc1ccc(C2=C(C#N)C(N)=N[C@H](SC)N2)cc1 20101824 PEULXRNCBCFAOQ-CYBMUJFWSA-N 274.349 1.537 50 1 CDGF CCOC(=O)N/N=C1\C(=O)N(CC)c2ccccc21 100219773 XYBDVEKSWTUFCJ-KAMYIIQDSA-N 261.281 1.503 50 3 CDGF Cc1ccc(-c2nc3ccccc3n2CC(=O)NN)o1 299831844 ZZCBCARUXQQBOI-UHFFFAOYSA-N 270.292 1.595 50 1 CDGF COC(=O)c1cc2[nH]c([C@H](N)CCl)nc2cc1OC 587010702 NLWWCKDPMRSXPH-SSDOTTSWSA-N 283.715 1.597 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@](C)(CC)[C@@H]2C(=C)C=O 5812125 FPQQHDBVYOLHPB-IHWVXMPCSA-N 264.321 1.636 50 1 CDGF NCc1cccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1 587246080 BYRAFUYIKJIMCE-UHFFFAOYSA-N 281.319 1.292 50 1 CDGF COCc1[nH]nc2c1[C@@]1(CCS[C@H]1C)C(C#N)=C(N)O2 5044853 VWOIAGHQCPWYQQ-WPPNPWJKSA-N 292.364 1.406 50 1 CDGF C/N=C/[C@H](Cl)NS(=O)(=O)c1ccc(C)cc1 169718367 GLWUPADAJCJZBQ-CEXMDJMXSA-N 260.746 1.539 50 1 CDGF CCO/C=N/C1=C(C#N)[C@H]2CCCN2C(=S)N1CC 45300984 AKFMTCYSMQWCFW-BTAWCLGRSA-N 278.381 1.871 50 1 CDGF CSCC(C)(C)c1nc2ccc(C(=O)NN)cc2[nH]1 586969691 VRUOFSDGRZUNMZ-UHFFFAOYSA-N 278.381 1.807 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(O)CCl)[C@H]2[C@H](C)C(=O)C[C@@H]12 14924190 RXUIKPFKVDKIDO-XCBWYEDLSA-N 298.766 1.689 50 1 CDGF endogenous,in-man CCOCCOC(=O)/C(C#N)=C(/C)NCc1ccoc1 35329756 RWYYOYREICCLHW-QBFSEMIESA-N 278.308 1.746 50 1 CDGF NC(=O)NC(=O)c1ccc(Cl)c(NC(=O)CCl)c1 40430330 UIRCLPWNHFLHPC-UHFFFAOYSA-N 290.106 1.326 50 1 CDGF CC(C)(O)CNC(=O)C=CCCC=CC=CC=O 2356598604 VHSAEFITJMNRDX-UHFFFAOYSA-N 251.326 1.521 50 1 CDGF N#C/C(=C/c1ccccc1)c1nc2c[nH]c(=N)[nH]c-2n1 587189098 YHIWZQLVRVVHNH-POHAHGRESA-N 262.276 1.781 50 1 CDGF CCOC(=O)C(C#N)=C(N)c1cc2ccccc2oc1=O 2356316108 DHMKJWHIYOBPRX-UHFFFAOYSA-N 284.271 1.549 50 1 CDGF O=C(O)CCCNC(=O)N/N=C/c1cccc([N+](=O)[O-])c1 28642867 QXMQADMNPFKXGA-RIYZIHGNSA-N 294.267 1.093 50 1 CDGF N#CC1=C(NCCN)N(c2ccccc2)C(=O)N2CCC[C@@H]12 45255154 FYSYPRVNCLZNDU-AWEZNQCLSA-N 297.362 1.374 50 1 CDGF CC(C)[C@@H](c1nc2ccc(C(=O)NN)cc2[nH]1)N(C)C 587198530 IXXNHVHWTRQROR-LBPRGKRZSA-N 275.356 1.425 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cc3c(cc2[nH]1)OCO3 587010012 ZCUYKSJZXRNYMB-UHFFFAOYSA-N 295.726 1.882 50 1 CDGF Oc1nc(O)c2cc(CCBr)cnc2n1 587365925 IPGBJXGXOOIPGY-UHFFFAOYSA-N 270.086 1.373 50 1 CDGF C[C@@]12CC[C@H]3CCC[C@H]4CC(=O)O[C@@H](O1)[C@@]43OO2 169340335 NGQPRIKIGQHDJB-RLWROLQLSA-N 254.282 1.903 50 1 CDGF O=[N+]([O-])O[C@H]1CC[C@H](Br)[C@H]2CC[C@H]1O2 101271029 KLUZIRRRZFQGPA-OSMVPFSASA-N 266.091 1.668 50 1 CDGF Cc1n[nH]c(O)c1CCC(=O)N/N=C/c1ccco1 2945905 JSIWBMZLXWWKDU-NTUHNPAUSA-N 262.269 1.100 50 1 CDGF Cc1ccn2c(C(=O)NN)c(C(F)(F)F)nc2c1 101343686 HUXYRNXUALYSJN-UHFFFAOYSA-N 258.203 1.265 50 1 CDGF O=C1[C@H]2C=CC([N+](=O)[O-])=C3C=CC=C([C@@H]32)N1CCCl 28713268 MXOKJSUEUGFPLH-CABZTGNLSA-N 278.695 1.854 50 1 CDGF Nc1ncnc2c([C@H]3CC[C@@H](CCl)O3)n[nH]c12 27523128 RREZNNBDQNNAEH-NTSWFWBYSA-N 253.693 1.394 50 1 CDGF NC(=O)c1ccc2nc(CBr)[nH]c2c1 586972057 DPGUDOJPVNNHNT-UHFFFAOYSA-N 254.087 1.557 50 1 CDGF CN(C)CCCNC(=O)N/N=C/c1cccc([N+](=O)[O-])c1 1635054 IYKGJMUAANQSOL-XNTDXEJSSA-N 293.327 1.180 50 1 CDGF COC(=O)c1cc([C@H]2OCC(=O)[C@@H]2Cl)oc1C 28895724 LGBXZYYREYFWNW-VHSXEESVSA-N 258.657 1.622 50 1 CDGF C[C@@H]1CC[C@@H]2[C@]3(CO3)[C@H](O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 100860989 BWDWMLPIQXEDCE-CAJDRRNYSA-N 298.335 1.320 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]3[C@@H]4C[C@@H]1[C@]32OO[C@@]4(C)O 102985443 DYABNPFXBUUVRL-AOTUERNYSA-N 282.336 1.639 50 1 CDGF C/C(=N\NC(=O)Cc1c(O)n[nH]c1C)c1ccco1 229974 HALZECHVUQKAPN-RIYZIHGNSA-N 262.269 1.100 50 1 CDGF C[C@@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)[C@@]12CO2 105481037 IKBRISACRWTWBS-TVKJYDDYSA-N 264.321 1.267 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1CC/C(C=O)=C\CC[C@@]1(C)O[C@@H]21 43076034 TZIPSCRSSJQDML-OOCKOLEWSA-N 262.305 1.941 50 1 CDGF COc1nccc2nc(C(C)(C)NC(=O)CCl)[nH]c12 587009412 DSKSTWHBEBOHQW-UHFFFAOYSA-N 282.731 1.557 50 1 CDGF CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@@]3(O)CO 96086107 HYSZRAXVRXDIDT-MYPMTAMASA-N 284.352 1.358 50 1 CDGF O=C(O)c1cccc(/C=N/NC(=O)c2ccccc2O)c1 95809333 UBVACYMPHVGVSS-CXUHLZMHSA-N 284.271 1.854 50 1 CDGF O=C1C[C@@](O)(C(Cl)Cl)c2c(O)cc(O)cc21 169380453 MSZOGTOYLFZMMQ-JTQLQIEISA-N 263.076 1.676 50 1 CDGF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CC[C@](C)(O)[C@@H]3C[C@@H]12 2356649347 JPJJVAXMKUXVAG-CUZKYEQNSA-N 280.320 1.824 50 1 CDGF NC(=O)NC(=O)c1cc(NC(=O)CCl)ccc1Cl 40952709 DMKXEIUQJUBODJ-UHFFFAOYSA-N 290.106 1.326 50 1 CDGF Cc1cc(N)c2c(c1)C(=O)C[C@@H](/C(C#N)=C\N(C)C)O2 587386874 MLUCGWJAZZWSIJ-GDAGCXPBSA-N 271.320 1.880 50 1 CDGF N#CS/C(=C1\NCCN1Cc1ccccc1)[N+](=O)[O-] 103285327 ZACRPFUCVFVVGT-VAWYXSNFSA-N 276.321 1.709 50 1 CDGF CO[C@H]1CCO[P@](=O)(N(CCCl)CCCl)N1 100777105 SYTRPFOIUVLVTB-PWJLMRLQSA-N 291.115 1.857 50 1 CDGF COc1cc(/C=N/NC(=O)Nc2ccncc2)ccc1O 96282433 JOPUUEPBDBDCNF-CXUHLZMHSA-N 286.291 1.951 50 1 CDGF O=[N+]([O-])c1nccn1COCCBr 12967597 UORNLQXZZQBIGN-UHFFFAOYSA-N 250.052 1.160 50 1 CDGF CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1ccc(N(C)C)cc1 263592300 XNLDSALKXMOTER-UHFFFAOYSA-N 296.330 1.664 50 3 CDGF Cc1c(/C=N\NC(=O)c2ccc(F)cc2)cnn1C 13111542 MDYBBNNUNVORBS-CHHVJCJISA-N 260.272 1.632 50 3 CDGF O=c1ccc([N+](=O)[O-])cn1CC1=CC=C(CO)SS1 6524924 UQVUVEKAVNETTC-UHFFFAOYSA-N 298.345 1.912 50 1 CDGF N#CC1=C(N)OC2=C(C(=O)CC2)[C@H]1c1cccc(C#N)c1 653829516 PFRHCQLECUSNFF-AWEZNQCLSA-N 277.283 1.983 50 1 CDGF C=C1CC[C@@H]2[C@H](C=C(C=O)CC[C@H]1O)[C@]2(C)CO 2356566795 UHXIFLXDRFQACV-LXTVHRRPSA-N 250.338 1.847 50 1 CDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C=O)C[C@@H](O)[C@@H]12 136063558 DABORJCHZSJBJP-ROFUYRKGSA-N 262.305 1.701 50 1 CDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1ccccc1 40864488 FAFWEIODPPPWIB-AWEZNQCLSA-N 283.331 1.904 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]3(CO3)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 169329588 BWDWMLPIQXEDCE-LKUQMQARSA-N 298.335 1.320 50 1 CDGF CNc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H]2CCl 1648078 JMJSHTSGHHZOGI-QMMMGPOBSA-N 274.773 1.830 50 1 CDGF N#CSCc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1 1649559 CMCVIPUTXVXQNM-UHFFFAOYSA-N 274.305 1.521 50 1 CDGF CC(=CC(=O)O[C@H]1C(C)=CC=C(C=O)C1(C)C)CO 2356660540 OITVWQNYQGPKEG-AWEZNQCLSA-N 264.321 1.948 50 1 CDGF C=C[C@]1(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O 6482247 ZTRSVJILTKDCGR-IHWVXMPCSA-N 262.305 1.412 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CCC(=C)[C@@]3(OO)C[C@H]12 2356495030 BQOHWXIYPOOARZ-FWZIUSJTSA-N 280.320 1.824 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@](C)(OO)C3=CC[C@@](C)(O)[C@H]3C[C@H]12 238779469 LTPWXJPRGRSAIO-IUBWNAFWSA-N 280.320 1.824 50 1 CDGF Cc1ccc(/C=N/NC(=O)c2ncccn2)c(O)c1 1857550431 WYCHONHVISBGEE-LZYBPNLTSA-N 256.265 1.255 50 1 CDGF NNC(=O)c1[nH]nc2c1C[C@@H](C1CCCCC1)CC2 36387421 LOHQDTIZANEYAN-JTQLQIEISA-N 262.357 1.698 50 3 CDGF CC1=C(C=CCCCC=CC(=O)O)C(=O)OC1=O 2356722430 HCSKILVSDLILBO-UHFFFAOYSA-N 250.250 1.754 50 1 CDGF N[C@H](CCl)c1nc2c(S)nc(S)nc2[nH]1 587010347 JHIPGZOTOPDKPK-UWTATZPHSA-N 261.763 1.169 50 1 CDGF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(C(=O)NN)cc2[nH]1 587963713 QYCNPCHASMXSAW-RKDXNWHRSA-N 286.335 1.324 50 1 CDGF O=C(COc1cccc([N+](=O)[O-])c1)N/N=C\c1ccco1 13115120 AZVWPXMZMFFXIY-ZSOIEALJSA-N 289.247 1.717 50 1 CDGF O=C(O[C@H]1CC[C@H]2OO[C@H]1O2)c1ccc([N+](=O)[O-])cc1 102971401 MVGQRQHLQWUYRF-HOSYDEDBSA-N 281.220 1.545 50 1 CDGF O=[N+]([O-])c1cccc(/N=N/c2cccc(B(O)O)c2)c1O 195090768 VHZZVCJTXCUJEH-CCEZHUSRSA-N 287.040 1.396 50 1 CDGF O=NN(CCF)C(=O)NC1CSCSC1 4963380 PRVVGOHCHSLWDE-UHFFFAOYSA-N 253.324 1.455 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1C=C[C@@](C)(OO)[C@H]21 238777311 IGEXFLYXTMSURA-ABBQYLIMSA-N 280.320 1.680 50 1 CDGF O=C(CN1CCCC1)NN/C=C1\C(=O)C=Cc2ccccc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c1ccc(O)cc1 653916374 JJJDPXQNHVTHRV-VJWXVMMXSA-N 290.315 1.828 50 1 CDGF O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2)c1 1772615789 YDRUKHFGOZJRHC-SNAWJCMRSA-N 268.077 1.235 50 1 CDGF Cc1c(/C=N\NC(=O)c2cccc(F)c2)cnn1C 13111537 FVRUNEYNTGSFOV-CHHVJCJISA-N 260.272 1.632 50 3 CDGF O=Cc1ccc(/C=N/NC(=O)c2ccncc2)cc1 138946078 YMMBHUXGOLNXDN-CXUHLZMHSA-N 253.261 1.658 50 1 CDGF NNC(=O)CSc1nnc2sc3ccccc3n12 96927364 AWWCFTZSLXPFLD-UHFFFAOYSA-N 279.350 1.026 50 1 CDGF O=NN(CCCl)C(=O)N[C@H]1CC[C@@H](CC(=O)O)CC1 103009488 RGSCZHWAYJQOJX-KYZUINATSA-N 291.735 1.952 50 1 CDGF C[C@@]12CC[C@@H]3CCC[C@@H]4CC(=O)O[C@@H](O1)[C@@]34OO2 194892979 NGQPRIKIGQHDJB-WXDOIIRRSA-N 254.282 1.903 50 1 CDGF COC(=O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 95809803 WTFZEMRHIVHIPY-LFIBNONCSA-N 279.340 1.978 50 1 CDGF C[C@H](NC(=O)c1ccccc1Cc1ccccc1)B(O)O 170139065 BTOKHXRQJKJKME-LBPRGKRZSA-N 283.136 1.408 50 1 CDGF CN1CCN(P(=O)(N2CC2(C)C)N2CC2(C)C)CC1 44323165 PJMMLRSHMRTPHE-UHFFFAOYSA-N 286.360 1.530 50 1 CDGF N#C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](Cl)CN1 49032548 LTFLNMAUBCHDEE-AVGNSLFASA-N 277.755 1.207 50 1 CDGF COC1=C/C(=C/NNC(=O)c2ccccc2)C=CC1=O 13125775 USHVSTINGDBIGY-ZHACJKMWSA-N 270.288 1.474 50 3 CDGF O=C(CBr)N1C(=O)CC[C@@]12CCCCC2=O 653767918 QFZDRADZUXYURX-LLVKDONJSA-N 288.141 1.412 50 1 CDGF Cc1nccc2[nH]c(C(C)(C)NC(=O)CCl)nc12 587009550 KSUZRSMQUWRSEX-UHFFFAOYSA-N 266.732 1.856 50 1 CDGF CCOC(=O)[C@@H]1C[C@@H](N(CCCl)CCCl)CN1 22026714 UWJJSBXYRAPJEN-ZJUUUORDSA-N 283.199 1.060 50 1 CDGF O=C1OC(=O)[C@@H]2[C@H]1[C@@H]1C[C@H](COC3CCCCC3)[C@H]2O1 169311599 PLCREQBMJIJQDK-YHALQVAKSA-N 280.320 1.439 50 1 CDGF O=C(/C(=N\O)n1cncn1)[C@H]1CCCC[C@H]1Cl 72135708 LFEQFMAIHWENBM-LSHANMKCSA-N 256.693 1.281 50 1 CDGF CCOC(=O)C1(NC(=O)N(CCCl)N=O)CCCC1 4974827 DQKFATBSGXKDEH-UHFFFAOYSA-N 291.735 1.794 50 1 CDGF CC(=O)N[C@@H](CS[C@@H](Cl)CCl)C(=O)O 58631730 IORNBBWVBAMRIG-NTSWFWBYSA-N 260.142 1.113 50 1 CDGF in-vitro C=C1CC[C@@H]2[C@H](C=C(C)[C@H](O)C[C@H]1OO)OC(=O)[C@]2(C)O 2356743230 LXPUHYVVRLPYNR-XLFUENPSSA-N 298.335 1.185 50 1 CDGF Cc1ccc2nc(CCNC(=O)CBr)[nH]c2n1 586970706 DQTVLLBAEQHKJA-UHFFFAOYSA-N 297.156 1.320 50 1 CDGF CC(=C/C(=O)O)/C=C/[C@@]1(O)C(C=O)=CC(=O)CC1(C)C 28900108 KOHDDLHSOYPDGQ-IQSISOBESA-N 278.304 1.429 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@]1(OO)CC=C(C)[C@H]21 2356446310 DWMSVEWNVCVBJO-WPLOAARJSA-N 278.304 1.600 50 1 CDGF N#CC1=C(N)[C@H]2Cc3cc4c(cc3O[C@@H]2CC1=N)OCCO4 34804347 RJQQQHQJELURRA-TVQRCGJNSA-N 297.314 1.537 50 1 CDGF O=C(/C(=N\O)n1cncn1)[C@@H]1CCCC[C@@H]1Cl 72135705 LFEQFMAIHWENBM-XLDKXAKRSA-N 256.693 1.281 50 1 CDGF N#Cc1nc2nc(/C=C/CBr)[nH]c2nc1C#N 586972808 CCPBCKZGDIPDHK-OWOJBTEDSA-N 289.096 1.504 50 1 CDGF CC1=C[C@@H](O)[C@H]2[C@H](CC(C=O)=CCC1)OC(=O)[C@@H]2C 1857748564 LIJQWAJRNJAWDC-ZZVYKPCYSA-N 264.321 1.781 50 1 CDGF Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)NN 103242831 POWSSPNEXRXHCX-UHFFFAOYSA-N 291.336 1.699 50 1 CDGF CCOC(=O)NN/C=C1\C=CC(N(CC)CC)=CC1=O 13118982 REJCWDDTAGSQAE-ZHACJKMWSA-N 279.340 1.486 50 3 CDGF CC1(C)C=CC(=O)[C@]2(C)OO[C@H]3C[C@@]12CC[C@@]3(O)CO 2356393564 NELFNNHUMIOVCO-MHEUCROKSA-N 282.336 1.134 50 1 CDGF N#CC1=C(N)N2C(=O)CSC2=C(C#N)[C@H]1c1ccccc1 45284115 KMXRVSACEPQBFU-ZDUSSCGKSA-N 294.339 1.788 50 1 CDGF CC1(C)OO[C@]2(O)C[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@H]3C=C12 2356583866 KQFWIVNLLMSUTP-VJFWYMLFSA-N 282.336 1.841 50 1 CDGF COc1cc2c(cc1OC)O[C@H]1CC(=N)C(C#N)=C(N)[C@@H]1C2 34804369 VVVYJVDWAJHXEB-RNCFNFMXSA-N 299.330 1.783 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4 43278784 YRHDWSONYNOKDK-GMKAKYJRSA-N 296.319 1.528 50 1 CDGF C[C@@H]1CC[C@@H]2C(=O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4 43278854 GJQCRJMQTWVCTK-HHMMEZSASA-N 282.292 1.328 50 1 CDGF C[C@H]1CC[C@H]2[C@H](C1)[C@@H](O)[C@@H]1O/C(=C\C=O)[C@@]2(C)[C@]1(C)O 1857636729 CUTRUWHDZCRTAK-XWDMCYRISA-N 280.364 1.652 50 1 CDGF NNC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660113 NONOEIOUZOCBNY-UHFFFAOYSA-N 298.277 1.634 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cncc([N+](=O)[O-])c2[nH]1 587009759 RBAUUTVKOOTEJF-UHFFFAOYSA-N 297.702 1.456 50 1 CDGF CC1=NNC(=O)[C@H]1CC(=O)N/N=C(/C)c1cccs1 100064655 ZNFVJZDDTWAXON-JNNKLVPLSA-N 278.337 1.100 50 1 CDGF CC1=NNC(=O)[C@H]1CCC(=O)N/N=C(/C)c1ccccc1 100507960 DDEHJEMTOGTCDF-ATTDUZETSA-N 286.335 1.429 50 1 CDGF CC1(C)C=C(B(O)O)[C@@]2(CC1)NCCc1ccc(O)cc12 963343776 WPIGHFSINSVMTQ-INIZCTEOSA-N 287.168 1.492 50 1 CDGF CC1(C)C[N@@]1P(=O)(N1CCOCC1)[N@]1CC1(C)C 1857536047 CDEPHZRMTHVDRO-HUUCEWRRSA-N 273.317 1.615 50 1 CDGF O=[P@]1(N(CCCl)CCCl)OC[C@@H]2C[N@@]21 1857626786 PFIMHPQALJRFES-XOIJKARMSA-N 259.073 1.589 50 1 CDGF C[C@@H]1CC[C@H]2[C@@]34OO[C@@](C)(CC[C@@H]13)O[C@@H]4O[C@@H](O)[C@@]21CO1 195235410 BWDWMLPIQXEDCE-XQCJAKTMSA-N 298.335 1.320 50 1 CDGF N#C/C(=C\N1CCNC1=S)C(=O)c1ccccc1 40848856 DMGBVSROJMFZGR-PKNBQFBNSA-N 257.318 1.467 50 1 CDGF COC(=O)C1=C(C)C[C@@H]2[C@@H]1C=C(C=O)[C@@]1(C=O)C[C@@]21C 2356314427 JZRNUVGRXDCPFM-VZAMPYOESA-N 274.316 1.846 50 1 CDGF CC1(C)CC[C@H](O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@H]3O 2356722391 GEWREVZHQQLGGO-GJKBLCTNSA-N 256.342 1.788 50 1 CDGF CN(C)CCSSCCCNC(=O)[C@@H]1CCOC1 618010138 QFFCOKHFXWMGSO-LLVKDONJSA-N 292.470 1.472 50 1 CDGF C[C@H]1[C@@H]2CC[C@]3(C)OO[C@]24[C@H](OC(=O)[C@H](C)[C@@H]4C[C@H]1O)O3 101394554 JUOYGOHTZCDYRE-MKACNTMHSA-N 298.335 1.366 50 1 CDGF O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccccc21 72180571 SKMHTQLDEDXKPH-UHFFFAOYSA-N 295.298 1.407 50 1 CDGF CC1=NN[C@@H]2OC(N)=C(C#N)[C@H](c3ccc4c(c3)OCO4)[C@H]12 195342975 FDWHCORYBBFHGK-KCQAQPDRSA-N 298.302 1.144 50 1 CDGF CC(=O)N[C@@H](C)C(=O)Oc1ccc([N+](=O)[O-])cc1 140469177 TWEUPBRQQPFCBH-ZETCQYMHSA-N 252.226 1.025 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@](C)([C@@H]3CO3)[C@H](C(=C)C=O)C[C@H]12 2356781294 AVXUKAJARJMZGU-JYKNGBAOSA-N 262.305 1.654 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]13COO[C@@H]1CC[C@@](C)(O)[C@H]23 137986646 BXNUUCLSISCEEV-ABBQYLIMSA-N 280.320 1.356 50 1 CDGF C/C(=N\NC(=O)NCCCC(=O)O)c1ccc(C)cc1 28642943 RMYRGKYIFITJMI-LFIBNONCSA-N 277.324 1.883 50 1 CDGF O=C(NO)c1ccc(C(=O)N/N=C/c2ccco2)cc1 95808391 MJIUCIZELGFJNP-RIYZIHGNSA-N 273.248 1.163 50 1 CDGF C=C1C(=O)O[C@H]2C=C(CO)CCC=C(C=O)CC[C@@H]12 2356603312 FVYOWWPJTPISGH-KBPBESRZSA-N 262.305 1.702 50 1 CDGF O=C(N/N=C/C=C\c1ccccc1)c1cnccn1 13878728 JCXNBBRWYGKTEL-VDHUBAETSA-N 252.277 1.906 50 3 CDGF N=c1[nH]ccc2nc(/C=C\CBr)[nH]c12 586974249 UBABUUTWKAOQRX-UPHRSURJSA-N 253.103 1.779 50 1 CDGF CC1(C)CCC[C@]2(C)[C@@H]1[C@H](O)C=C(C=O)[C@]2(O)C=O 13485590 AMHCJQBKGMEAAJ-QHSBEEBCSA-N 266.337 1.249 50 1 CDGF O=c1ccn(Cc2ccccc2CCl)c(=O)[nH]1 6567922 FVJWPQKWQKXGGC-UHFFFAOYSA-N 250.685 1.324 50 1 CDGF NC(=O)N/N=C\c1ccccc1NCc1ccccn1 38778434 ZHBONPGFCHYFKU-NVMNQCDNSA-N 269.308 1.696 50 1 CDGF CC(C)[C@H]1CC[C@]2(C)C[C@@H]3O[C@@]2(O1)[C@@H](O)C=C3C=O 14688869 GPXBOTWDUNQWMM-FQKPHLNHSA-N 266.337 1.813 50 1 CDGF COc1cc(C=C(C#N)c2[nH][nH]c(=N)c2C#N)ccc1O 1857624254 WCAKSXQRFBVWDG-UHFFFAOYSA-N 281.275 1.472 50 1 CDGF NC1=N[C@@H](Cl)c2c(ncn2C/C=C\CCl)N1 27425687 GOHDBTRNYPMQSC-TWJVDONLSA-N 260.128 1.656 50 1 CDGF O=C(N/N=C/c1cccc(OCCO)c1)c1ccccn1 95808841 XTLHUMOGIRSHQS-GZTJUZNOSA-N 285.303 1.217 50 1 CDGF NNC(=O)CC(=O)Nc1cc(Cl)cc(Cl)c1 299830403 WOPXPHQUGUJFPO-UHFFFAOYSA-N 262.096 1.312 50 1 CDGF COc1cccc(O)c1/C=N/NC(=O)c1cccnc1 1772570754 GLCVFONGWXCBGB-CXUHLZMHSA-N 271.276 1.560 50 1 CDGF O=C(Nc1cccc(B(O)O)c1)c1ccc2ccccc2c1 169879873 FBCSHLAZCLVSRW-UHFFFAOYSA-N 291.115 1.772 50 1 CDGF O=C(CCl)Nc1ccc([C@H]2C[C@H]3CC[C@@H]2N3)cn1 25965548 XUSGODCXISXICT-MXWKQRLJSA-N 265.744 1.867 50 1 CDGF NNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)no1 957626667 OMFWMCZGXDNZEV-UHFFFAOYSA-N 272.186 1.359 50 1 CDGF CC1=NN[C@@H]2OC(N)=C(C#N)[C@H](c3ccc4c(c3)OCO4)[C@@H]12 169369807 FDWHCORYBBFHGK-VNHYZAJKSA-N 298.302 1.144 50 1 CDGF N#CC1=C(N)N=C2SC(=S)NN2[C@H]1c1ccccc1 1857757122 NHUIGZOKUKZGPX-VIFPVBQESA-N 287.373 1.629 50 1 CDGF O=C1OC(=O)[C@H]2[C@H]1[C@@H]1C[C@H](COC3CCCCC3)[C@@H]2O1 169311601 PLCREQBMJIJQDK-GCJRFFTHSA-N 280.320 1.439 50 1 CDGF CC(=O)O[C@@H]1OC(=O)[C@](C)(C(=O)CBr)[C@@H]1C 27859817 WVUNYAQAYQOMRK-RHFNHBFPSA-N 293.113 1.039 50 1 CDGF O=C(NN/C=N\c1cccc(F)c1)c1ccncc1 73139744 VTLOOTDJEBXDDT-UHFFFAOYSA-N 258.256 1.815 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]3(CO3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 43833508 YRHDWSONYNOKDK-UWAWSALSSA-N 296.319 1.528 50 1 CDGF C[C@@H]1CC[C@H]2C(=O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4 43278855 GJQCRJMQTWVCTK-WRAJATILSA-N 282.292 1.328 50 1 CDGF C=C1[C@@H]2CC=C(C=O)[C@](O)(C=O)[C@@]2(C)CC[C@@]1(C)O 238775112 PCQFMKXFLBIDDB-BYNSBNAKSA-N 264.321 1.169 50 1 CDGF O=C(N/N=C/c1cc(=O)c2ccccc2o1)c1cnccn1 53298029 DTPBSJVSXBMKEA-QGMBQPNBSA-N 294.270 1.347 50 1 CDGF O=CC1=C/C(=N\Nc2cccc(C(=O)O)c2)C=CC1=O 103980399 SWONLEVVSMYHSV-VBKFSLOCSA-N 270.244 1.417 50 3 CDGF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CCC(=C)[C@@]3(OO)C[C@@H]12 2356495032 BQOHWXIYPOOARZ-PRSHDEELSA-N 280.320 1.824 50 1 CDGF CO[C@H]1O[C@@]2(C)CC[C@H]3CCC[C@@H](CCO)[C@@]13OO2 44247051 OWYLKXOIOZBQJW-MBJXGIAVSA-N 272.341 1.985 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587009410 DRLIIWGLSPKRJM-UHFFFAOYSA-N 297.702 1.456 50 1 CDGF CO[C@@]12CCN(C)C[C@H]1[C@H](c1ccccc1)C(C#N)=C(N)O2 71295969 KEGVDYHJFBSTIG-ZMSDIMECSA-N 299.374 1.789 50 1 CDGF C[C@]12CC[C@H]3CCC[C@@H]4CC(=O)O[C@@H](O1)[C@@]34OO2 194893029 NGQPRIKIGQHDJB-DZJCZGPWSA-N 254.282 1.903 50 1 CDGF Cc1ccc2nc(-c3ccccc3)c(C(=O)NN)n2c1 101343654 OYBBVABQSKRUBW-UHFFFAOYSA-N 266.304 1.913 50 1 CDGF O=C(ON1C(=O)CCC1=O)c1ccc(CCl)cc1 2178320040 AXAJHJOYKNRSNI-UHFFFAOYSA-N 267.668 1.646 50 1 CDGF CC(=O)[C@H](Cl)c1ccc2c(O)nc(O)nc2n1 587366658 ONSNJQUHCRECSD-ZETCQYMHSA-N 253.645 1.305 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@H]2[C@H](C)C(=O)C[C@@H]12 13386266 RXUIKPFKVDKIDO-SSHUMNHMSA-N 298.766 1.689 50 1 CDGF in-man C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C=O)CC[C@@H]12 14498608 FVYOWWPJTPISGH-VYJZXLQCSA-N 262.305 1.702 50 1 CDGF CS(=O)(=O)N1C[C@@H](CCl)c2cc(C=O)c(O)cc21 27421814 WGQNIVYCRHLNGN-MRVPVSSYSA-N 289.740 1.307 50 1 CDGF O=c1n(CCCl)nnc2c(-c3ccccc3)ncn12 27189851 JNINIGZYYQRWTA-UHFFFAOYSA-N 275.699 1.192 50 1 CDGF CC1=C[C@H](CCl)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@H]12 2356692297 QKJLLOAUPRZCST-KQFRYOBMSA-N 298.766 1.750 50 1 CDGF Oc1nc(O)c2nc(/C=C/CBr)[nH]c2n1 586973360 INTNAQPDGGCUCV-OWOJBTEDSA-N 271.074 1.172 50 1 CDGF C=C1C(=O)O[C@@H]2CC[C@H](CBr)[C@]12OC(C)=O 1772625206 CADMHJKKFSLULG-FXPVBKGRSA-N 289.125 1.575 50 1 CDGF C[C@@H]1C=C(C=O)[C@@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486961 XXMVNOYKYOCDTD-WJUUCBRBSA-N 250.338 1.990 50 1 CDGF endogenous,in-man CCCSC(=S)NNC(=O)c1ccccn1 169335727 OKTBSYLMYDDENS-UHFFFAOYSA-N 255.368 1.744 50 1 CDGF CC1(C)C=C2[C@@H](O)C(C)(C)C(=O)C(C)(C)[C@@]2(O)OO1 2356393532 MKPFXICTVKHFPB-OTYXRUKQSA-N 270.325 1.338 50 1 CDGF C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)CC[C@H]12 238752923 FVYOWWPJTPISGH-VWZZWGDOSA-N 262.305 1.702 50 1 CDGF CCNC1=C(C#N)C(N)=C[C@@H]2Oc3cc(O)c(O)cc3C[C@H]12 101011917 SIHMJJAWUJAQEZ-VFZGTOFNSA-N 299.330 1.261 50 1 CDGF CNc1ccc2c(c1)N(S(C)(=O)=O)C[C@H]2CCl 5549862 JMJSHTSGHHZOGI-MRVPVSSYSA-N 274.773 1.830 50 1 CDGF Cc1nccn1CC(=O)NN/C=C1\C=Nc2ccccc21 13118939 HPWGMWJMCIMBNS-FMIVXFBMSA-N 281.319 1.569 50 3 CDGF O=C1C=CC=C/C1=C\NNC(=O)c1ccc2c(c1)OCO2 15951925 OJOKPFAUGDEBLA-DHZHZOJOSA-N 284.271 1.229 50 3 CDGF CN1C(=O)C[C@@](C(=O)CCl)(c2ccccc2)C1=O 169316435 IVCWKRGEERWKOE-ZDUSSCGKSA-N 265.696 1.121 50 1 CDGF C=C1C(=O)OC[C@H]1[C@H](O)C=CCCC=C(C)C=O 2356569624 OOHWBGNYBIGMAV-CHWSQXEVSA-N 250.294 1.558 50 1 CDGF COc1ccc2oc(N(CCC#N)NC=O)nc2c1 29465611 ZTGKHTQAQLUBQV-UHFFFAOYSA-N 260.253 1.217 50 1 CDGF N#C/C(=C\c1cccc(N2CCOCC2)c1)C(=O)NC1CC1 73199038 BMEFDPQLOJWJFR-GXDHUFHOSA-N 297.358 1.709 50 1 CDGF C/C(NNC(=O)c1ccncc1)=C1/C=CC=CC1=O 104027599 XJDBDTIDLYQSRY-ZRDIBKRKSA-N 255.277 1.285 50 3 CDGF NCCSSCCC(=O)Nc1cccnc1 618007634 IZLJIITWAFPATR-UHFFFAOYSA-N 257.384 1.750 50 1 CDGF C[C@H](Br)c1nc2c(O)nc(S)nc2[nH]1 587009263 YQCRAKLSWXWODW-REOHCLBHSA-N 275.131 1.803 50 1 CDGF O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(O)cc1 1772621682 LWXYILCAINAHMU-VIZOYTHASA-N 288.259 1.273 50 1 CDGF O=C(NNC[C@@H](O)COc1ccccc1)c1ccccc1 5946499 JCILIWWMVWFSMQ-CQSZACIVSA-N 286.331 1.361 50 3 CDGF CCC[C@H]1C(C#N)=C(N)Oc2n[nH]c(CC(=O)OC)c21 4010280 RXCGRQFSBRWORM-ZETCQYMHSA-N 276.296 1.095 50 1 CDGF O=C(N/N=C/c1cccc(O)c1)c1cccc(O)c1 3580492 HUTIWZPQDUIHEG-OQLLNIDSSA-N 256.261 1.862 50 1 CDGF C=C(C)[C@H](Cc1c(O)cc(O)c(C(=O)OC)c1O)OO 2356516502 ZRQWQRWXWWSVQH-JTQLQIEISA-N 284.264 1.567 50 1 CDGF N#CC1=C(N)[C@H]2Cc3cc(N)ccc3O[C@@H]2CC1=N 34804403 SAAJAIYEZJEWQD-TVQRCGJNSA-N 254.293 1.348 50 1 CDGF Cc1ccc(N2C(=O)NC(=O)[C@@H](Br)[C@@H]2N)cc1 207493040 BLCMTFKRURYDLO-DTWKUNHWSA-N 298.140 1.100 50 1 CDGF CC[n+]1c([P@](=O)(O)c2ccccc2)[nH]c2ccccc21 104116731 FLAKOFDOODNDHM-UHFFFAOYSA-O 287.279 1.697 50 3 CDGF CC(=O)NNc1nncc(-c2cccc(Cl)c2)n1 33865583 MZBUMFFDKRQBPO-UHFFFAOYSA-N 263.688 1.655 50 1 CDGF CO[C@H]1CC[C@H](NC(=O)N(CCCl)N=O)CC1 103008008 OFRJHUDMLXBUDY-DTORHVGOSA-N 263.725 1.876 50 1 CDGF Cc1cccn2c(C(=O)NN)c(C(F)(F)F)nc12 101343683 NCOXYIMCCOSQMV-UHFFFAOYSA-N 258.203 1.265 50 1 CDGF C=C1CC[C@H](O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@]12OO 2356625355 KDKUHSUJAFMUPZ-QIWTVSAUSA-N 282.336 1.904 50 1 CDGF N[C@H](CCl)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587010259 HKWGIKFIYNYUES-SSDOTTSWSA-N 264.716 1.686 50 1 CDGF C[C@]12CCC[C@@](C)(CO)[C@@H]1CC=C1C(=O)OC(=O)[C@@H]12 44418354 NBIGOHIZOSNUHI-JLUCKKNBSA-N 264.321 1.821 50 1 CDGF O=C(O)CCCCCC(=O)N/N=C/c1ccco1 95808669 UBZZKBBGXVOFFH-UKTHLTGXSA-N 252.270 1.765 50 1 CDGF O=C(O)Cc1cc(O)n(-c2ccnc(CCl)n2)c1O 587941615 WSLAIXDSDCDTMK-UHFFFAOYSA-N 283.671 1.044 50 1 CDGF N#CC1=C(N)[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2CC1=N 34804316 FZKBQQASNIQQIE-AMIZOPFISA-N 271.276 1.177 50 1 CDGF O=C1OC(=O)[C@@H]2[C@@H]1[C@@H]1C[C@H](COC3CCCCC3)[C@H]2O1 195043436 PLCREQBMJIJQDK-UUWLPUTASA-N 280.320 1.439 50 1 CDGF CC(=O)Nc1ccc(C)cc1C(F)(F)C(=O)NN 1857646651 LOZHXNAWCCJDNF-UHFFFAOYSA-N 257.240 1.035 50 1 CDGF NNC(=O)Nc1cc2cc([N+](=O)[O-])ccc2s1 40828919 UHKUIJJADXRPQM-UHFFFAOYSA-N 252.255 1.805 50 1 CDGF CCC#C[N@@+]1(Cc2ccc([C@H](N)N=O)nc2)COO1 957902461 FUOUMNSZOCDYFK-MLGOLLRUSA-N 263.277 1.327 50 1 CDGF CCOC(=O)C1=C(C)C[C@@H]2C(=O)OC(=O)[C@H]2C1(C)C 102938413 JLGPUGBYDKERLK-WPRPVWTQSA-N 266.293 1.612 50 1 CDGF N#C/C(=C/c1ccccc1)c1nc2c(O)nc(O)nc2[nH]1 587189146 YPUQGJKJXKSAKA-TWGQIWQCSA-N 279.259 1.828 50 1 CDGF N#Cc1cc(F)ccc1-c1nc2cc(C(=O)NN)ccc2[nH]1 587159349 ZMSFICDQBJDGBA-UHFFFAOYSA-N 295.277 1.844 50 1 CDGF O=C(NCCCl)N(O)C(=O)Nc1ccccc1 1648863 ORMMOCSSEBOVAV-UHFFFAOYSA-N 257.677 1.858 50 1 CDGF CCNC1=C(C#N)C(N)=C[C@H]2Oc3cc(O)c(O)cc3C[C@@H]12 101011919 SIHMJJAWUJAQEZ-RFAUZJTJSA-N 299.330 1.261 50 1 CDGF C[C@](O)(C=CCl)[C@@H]1C[C@@H](Br)[C@@](C)(O)CO1 2356637734 CXSUPLDYPUBCTI-KATARQTJSA-N 299.592 1.793 50 1 CDGF CC(=CC(=O)O[C@@H]1C(C)=CC=C(C=O)C1(C)C)CO 2356660541 OITVWQNYQGPKEG-CQSZACIVSA-N 264.321 1.948 50 1 CDGF COc1ccccc1C(=O)N/N=C/c1cc(O)cc(O)c1 96909391 GDOJKWBBYHRCPC-CXUHLZMHSA-N 286.287 1.870 50 1 CDGF CC(=O)OCCN[P@@]1(=O)OCCCN1CCCl 26394650 ULMFXNUNAIAUHP-QGZVFWFLSA-N 284.680 1.208 50 1 CDGF N#Cc1ccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cc1F 587142991 JJJHKKCBJZVBCB-UHFFFAOYSA-N 295.277 1.844 50 1 CDGF O=C(NO)c1cccc(C(=O)N/N=C/c2cccc(O)c2)c1 95808811 WAHNGEUWHQPPIF-CXUHLZMHSA-N 299.286 1.275 50 1 CDGF CCOC(=O)N(C)NC=C1C(=O)c2ccccc2C1=O 5856064 GYCPBDBUMZAFTN-UHFFFAOYSA-N 274.276 1.542 50 1 CDGF COc1cc(C(=O)N/N=C/c2ccc(O)cc2)ccc1O 13864049 OBDJEGSGSWDLKN-CXUHLZMHSA-N 286.287 1.870 50 1 CDGF Cc1cc(/C=C/C(=O)NC(N)=O)cc(NC(=O)CCl)c1 40935316 OSTXNKRQGSDHTO-NSCUHMNNSA-N 295.726 1.380 50 1 CDGF COc1ccc(/C=C/C(C)=N/O[C@@H](C)C(=O)NN)cc1 49783687 YQKXQFJHQXADDL-MSFVJBHWSA-N 277.324 1.479 50 1 CDGF CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H](C(C)(C)O)C[C@@]12OO 95559369 CTUOBCVXUFENAP-QHSBEEBCSA-N 284.352 1.682 50 1 CDGF C=C(C[C@@H]1C[C@H](C)C(=O)O1)[C@H](C[C@H]1COC(=O)C1=C)OO 2356785169 RVCYZETYOBPXIA-SYEHKZFSSA-N 296.319 1.862 50 1 CDGF CC1=C(C[C@]2(C)C(C=O)=C(C)[C@H]3C[C@H]32)C(=O)OC1=O 85997165 BJZVPSQUDMLTBR-OSQNNJELSA-N 260.289 1.948 50 1 CDGF CC(C)(C)OC(=O)NC/C=N/NC(=O)c1ccccc1O 95809729 AOQRVBIBFVHXHL-CXUHLZMHSA-N 293.323 1.633 50 1 CDGF Cc1ccc2nc(CCNC(=O)CBr)[nH]c2c1 586971692 WQFUUCYGGYSZAS-UHFFFAOYSA-N 296.168 1.925 50 1 CDGF C[C@H](Br)c1nc2nc(C#N)c(C#N)nc2[nH]1 587008994 QAOQFGITYMCSMI-BYPYZUCNSA-N 277.085 1.552 50 1 CDGF C=C1C(=O)O[C@H]2C/C(C=O)=C/CC/C(CO)=C/C[C@H]12 169349531 UNEVPSTTWZGXKY-UEDUBJLOSA-N 262.305 1.702 50 1 CDGF Oc1nncc2nc(/C=C\CBr)[nH]c12 586973374 IVVIEURXSOZPBP-UPHRSURJSA-N 255.075 1.467 50 1 CDGF O=C(N/N=C1/CCSC1)c1cccc([N+](=O)[O-])c1 5944447 GWJSRUVCQAVPID-XFXZXTDPSA-N 265.294 1.818 50 3 CDGF NC(=O)c1cc2c(cc1[N+](=O)[O-])NCCN2CCCl 28241767 NKZUABOSKZQDCH-UHFFFAOYSA-N 284.703 1.164 50 1 CDGF CNc1ncccc1C(=O)N/N=C/c1ccccc1 98082082 ZZLORGIWFDJYOI-LICLKQGHSA-N 254.293 1.887 50 1 CDGF N=c1[nH]cc2nc(CCCCBr)nc-2[nH]1 586972071 FJOJLOQNXXNMJP-UHFFFAOYSA-N 270.134 1.435 50 1 CDGF Cc1ccnn1CC(=O)NN/C=C1\C=Nc2ccccc21 13118947 LFDOSEBIYJNEEZ-FMIVXFBMSA-N 281.319 1.569 50 3 CDGF CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@@]12CC[C@@]3(O)CO 2356383997 HYSZRAXVRXDIDT-MHEUCROKSA-N 284.352 1.358 50 1 CDGF C/C=C(/C=O)[C@@H]1NC(C(=O)O)=C2[C@@H](OC)CCC[C@@H]21 100036348 ZYKSDPVHVMSKIL-IIHMJNQGSA-N 265.309 1.257 50 1 CDGF in-vivo CO[C@@H]1CCO[P@@](=O)(NCCCl)N1CCCl 28765992 RWTBNEHVKWJYTK-BCTVWOGZSA-N 291.115 1.857 50 1 CDGF O=C(CCl)N1CC(=O)N2CCc3sccc3[C@@H]2C1 224282170 GVBOYYZCVMPCMT-VIFPVBQESA-N 284.768 1.255 50 1 CDGF CO[C@@H]1CCO[P@](=O)(NCCCl)N1CCCl 28765994 RWTBNEHVKWJYTK-VPTHRUTESA-N 291.115 1.857 50 1 CDGF CCOCCOC(=O)/C(C#N)=C(/CC)NC[C@@H]1CCOC1 35329436 PXLSRVXFBVBEAS-JOLOJFPGSA-N 296.367 1.380 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2ccc(C(=N)N)cc2[nH]1 587009794 SZJHSFAFASHAIL-UHFFFAOYSA-N 293.758 1.437 50 1 CDGF O=C(O[C@H]1CSS(=O)(=O)C1)c1ccc(F)cc1 96911548 JPWMATQCNFGVER-VIFPVBQESA-N 276.310 1.428 50 1 CDGF COc1cccc(NCC(=O)N/N=C/c2ccncc2)c1 6958368 LHAZDFBNDIQNSG-VCHYOVAHSA-N 284.319 1.652 50 1 CDGF C[C@H](Cl)C(=O)Nc1ccc2c(c1)C[C@@H]1CC(=O)NN=C21 26273694 JOZWIAGRGLYPDK-IONNQARKSA-N 291.738 1.649 50 1 CDGF C/C(=N\NC(=O)c1ccnnc1)c1ccccc1O 1772643910 MUZXAFLZGRIPMT-CXUHLZMHSA-N 256.265 1.336 50 1 CDGF CC1(C)C=CC(=O)[C@@]2(C)OO[C@@H]3C[C@@]12CC[C@]3(O)CO 102974028 NELFNNHUMIOVCO-RZFFKMDDSA-N 282.336 1.134 50 1 CDGF O=C1C=C(NCCCCl)C(=O)C=C1NCCCCl 299832357 VDMDNULOFLUEOG-UHFFFAOYSA-N 291.178 1.343 50 1 CDGF O=C1OC(=O)c2cc(-c3nc4c(O)ncnc4[nH]3)ccc21 586907161 SVYQNGOWHASZQD-UHFFFAOYSA-N 282.215 1.036 50 1 CDGF O=C1C=CC(=CNNC(=O)Cc2cccs2)C=C1 16712336 XHPVIKMOTLRUBR-UHFFFAOYSA-N 260.318 1.490 50 3 CDGF CCOC(=O)c1ccc(C(=O)/C(C#N)=C2\CCCN2)[nH]1 1653963 HJJJQZQMCBSLKR-MDZDMXLPSA-N 273.292 1.535 50 1 CDGF CCCC[C@@H](/C=N/NC(=O)NC)NC(=O)OC(C)(C)C 28570530 INDZTGJHUVGWCH-CNOAHFENSA-N 286.376 1.985 50 1 CDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccc(O)cc2)c1 95808810 QKPLWVHXBNZAFP-CXUHLZMHSA-N 299.286 1.275 50 1 CDGF CC(=O)N(C)/N=C1\CC2(CCN(C)CC2)O[C@@H]1C 26502957 GAWJTXLJIILYAH-NOHQBZTLSA-N 253.346 1.094 50 1 CDGF NNC(=O)c1ccc2nc(/C=C/CBr)[nH]c2c1 586974771 ZKEOUFRZZJTQGD-OWOJBTEDSA-N 295.140 1.575 50 1 CDGF O=C(O)CCc1cc(O)n(-c2ccnc(CCl)n2)c1O 587939513 FBBHCCDCDZRZJQ-UHFFFAOYSA-N 297.698 1.435 50 1 CDGF O=C(N/N=C/c1cccc(CO)c1)c1ccncc1 169344632 YRDHWMCYYRCMSM-CXUHLZMHSA-N 255.277 1.338 50 1 CDGF O=C(CCl)Nc1ccc([C@@H]2C[C@H]3CC[C@H]2N3)cn1 261187077 XUSGODCXISXICT-OUAUKWLOSA-N 265.744 1.867 50 1 CDGF N[C@H](CCl)c1nc2cncc(Br)c2[nH]1 587010308 INJKGIXPHABFOM-RXMQYKEDSA-N 275.537 1.959 50 1 CDGF COc1ccc(C(=O)NNC(=O)c2ccoc2C)c(O)c1 25415803 VDGABWOUJQVHOC-UHFFFAOYSA-N 290.275 1.377 50 1 CDGF O=C(N/N=C/c1ccc[nH]1)c1ccnc(Br)c1 653700876 ZHADADDLSAZFOD-VIZOYTHASA-N 293.124 1.936 50 1 CDGF NNC(=O)c1ccc2nc(-c3ccc(F)c(N)c3)[nH]c2c1 587139709 RAOCEDBNEKBIJJ-UHFFFAOYSA-N 285.282 1.555 50 1 CDGF C[C@@H](CC(=O)[C@H]1[C@@H](C)C=CCC1(C)C)NNC(N)=O 13152214 NVVMHSHMFCZKID-JBLDHEPKSA-N 267.373 1.745 50 1 CDGF CC(C)CC(=O)N/N=C1\CC2(CCN(C)CC2)O[C@H]1C 26508613 LLHGEZSLVMZTSS-UJUPCEQOSA-N 281.400 1.778 50 1 CDGF CO[C@H]1CCO[P@@](=O)(NCCCl)N1CCCl 28766177 RWTBNEHVKWJYTK-PWJLMRLQSA-N 291.115 1.857 50 1 CDGF O=C(Cc1ccc(F)cc1)N/N=C\c1ccncc1 33318436 ZNPQPZZKNYAMGL-YVLHZVERSA-N 257.268 1.914 50 1 CDGF N#C/C(=C\c1ccc(C(=O)N2CCCCC2)cc1)C(N)=O 82155661 UHLWYTGUISFDAI-GXDHUFHOSA-N 283.331 1.705 50 1 CDGF Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=O)NN 13493190 JXOHWQNVGHDUHT-BQYQJAHWSA-N 269.304 1.259 50 1 CDGF O=P(O)(O)[C@H](Cl)[P@@](=O)(O)c1ccccc1 13651455 TWRZNAHNKNCYQJ-SSDOTTSWSA-N 270.545 1.282 50 1 CDGF Cc1ccccc1OC/C(N)=N/NC(=O)c1ccncc1 6523265 OPYQSIWUYMDURT-UHFFFAOYSA-N 284.319 1.471 50 1 CDGF CC1=C2[C@H](C[C@]3(C)C(=C(C=O)[C@@H]4C[C@@H]43)[C@H]2O)OC1=O 2356701108 UGOMZSBOIHRNKE-ZEYGTKIFSA-N 260.289 1.144 50 1 CDGF C=C1CC[C@@H]2[C@@H](/C=C(/C=O)CC[C@@H]1O)[C@@]2(C)CO 238778058 UHXIFLXDRFQACV-WNZYKVBZSA-N 250.338 1.847 50 1 CDGF CC(C)[C@H]1CC[C@]2(C)C[C@@H]3OO[C@]12[C@@H](O)C=C3C(=O)O 95914929 DIDYJHXLVGRDST-NUNXZZDCSA-N 282.336 1.904 50 1 CDGF biogenic,in-vitro NNC(=O)CCC(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873050 BKQXCYZAOUVPHB-UHFFFAOYSA-N 290.254 1.205 50 1 CDGF CCCCCNC(=S)NNC(=O)c1ccccc1O 1857576415 FRPZMCYSPPESIB-UHFFFAOYSA-N 281.381 1.691 50 1 CDGF CC(NNC(=O)c1ccccn1)=C1C=CC(=O)C=C1 13126715 NATFTSSUSZTFFX-UHFFFAOYSA-N 255.277 1.285 50 3 CDGF O=C1OC(=O)[C@H]2[C@@H]3C[C@@H](COC4CCCCC4)[C@H](O3)[C@@H]12 253634145 PLCREQBMJIJQDK-ALQCUDPJSA-N 280.320 1.439 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cnccc2[nH]1 587009491 IFKSIBXRVLHBLL-UHFFFAOYSA-N 252.705 1.548 50 1 CDGF COS(=O)(=O)CCN(CCCl)c1ccc(O)cc1 27559073 CZVBLWZKFCTLQR-UHFFFAOYSA-N 293.772 1.414 50 1 CDGF COCCCN[P@@](=O)([N@]1CC1(C)C)[N@@]1CC1(C)C 1857536045 BKVQHYDYWZJAHP-JLVBRIDZSA-N 275.333 1.909 50 1 CDGF O=c1ccc(O)nn1CC1=CC=C(CO)SS1 5973934 LTLDERPNQCMEDK-UHFFFAOYSA-N 270.335 1.104 50 1 CDGF O=C1C=Cc2ccccc2/C1=C/NNC(=O)c1cccnc1 13119015 SNIMDKBQWAZERA-PTNGSMBKSA-N 291.310 1.953 50 3 CDGF Cc1nc(-c2ccc(NC(=O)CCl)cn2)nc(O)c1F 64526953 UXNNZCZIBVBREP-UHFFFAOYSA-N 296.689 1.869 50 1 CDGF O=C1OC(=O)[C@H]2[C@@H]3C[C@H](COC4CCCCC4)[C@@H](O3)[C@@H]12 195043424 PLCREQBMJIJQDK-ZLZRZKQWSA-N 280.320 1.439 50 1 CDGF C[C@H](Br)c1nc2ccc(C(=O)NN)cc2[nH]1 587008299 LFLCZFYIMSUKEN-YFKPBYRVSA-N 283.129 1.622 50 1 CDGF CCOCCOC(=O)/C(C#N)=C(/CC)NC[C@H]1CCOC1 35329441 PXLSRVXFBVBEAS-HUTFPVNGSA-N 296.367 1.380 50 1 CDGF COC(=O)[C@@H](Cl)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587370966 CAEBRYNBIOSQEF-MNOVXSKESA-N 283.711 1.691 50 1 CDGF O=C(COc1ccccc1[N+](=O)[O-])NN/C=C1/C=CC=N1 15952589 XRSCHCNOWZURBY-NTMALXAHSA-N 288.263 1.076 50 3 CDGF Cc1ccc2c(n1)C(=O)C(NC(=O)CCl)=CC2=O 28641627 UUMZFFKRJZALCG-UHFFFAOYSA-N 264.668 1.008 50 1 CDGF C=C(C=O)[C@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2C[C@]1(C)[C@@H]1CO1 2356781295 AVXUKAJARJMZGU-NTASLKFISA-N 262.305 1.654 50 1 CDGF O=C(NNC(=S)Nc1cccnc1)c1ccccc1O 1857609001 TYQJXHMIHVDUOD-UHFFFAOYSA-N 288.332 1.419 50 1 CDGF O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccccc1O 95808636 QCYYBXWTRITALG-VIZOYTHASA-N 288.259 1.273 50 1 CDGF COc1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2n1 587009534 KFUHBWPFCMLHQE-UHFFFAOYSA-N 282.731 1.557 50 1 CDGF CC(C)(C)OC(=O)c1cccc2cc(B(O)O)sc12 1857558381 VTXDYBPQDHSZNT-UHFFFAOYSA-N 278.138 1.536 50 1 CDGF O=C(/N=C/c1cc(O)c(O)cc1O)NNc1ccccc1 98084654 ZRZMBOIHZHOFOG-OVCLIPMQSA-N 287.275 1.959 50 1 CDGF Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1 3574191 OKFBAMVVJFGBDA-VGOFMYFVSA-N 274.236 1.534 50 1 CDGF O=C(CCCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O 13683255 PETLWZBTOJWCLE-UHFFFAOYSA-N 294.694 1.097 50 1 CDGF N#C/C(C(=O)Nc1ccc(C(N)=O)cc1)=C(/O)C1CC1 100785260 CAKYXFAGUWRAMQ-QXMHVHEDSA-N 271.276 1.470 50 1 CDGF O=C(CNc1cccc(Cl)c1)NNCc1ccncc1 147741257 HWNUYPUPLZAAMD-UHFFFAOYSA-N 290.754 1.968 50 1 CDGF C/C=C(\C=O)[C@@H]1NC(C(=O)O)=C2[C@@H](OC)CCC[C@@H]21 103548561 ZYKSDPVHVMSKIL-SCMGXACRSA-N 265.309 1.257 50 1 CDGF in-vitro N[C@H](CCl)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587012482 YFTYNBWZCMZFKG-SCSAIBSYSA-N 251.677 1.383 50 1 CDGF N[C@H](CCl)c1nc2cc3c(cc2[nH]1)OCCO3 587010342 JEXQTGMLMYXDJN-ZCFIWIBFSA-N 253.689 1.573 50 1 CDGF Nc1nc(CCl)nc(Nc2cccc([N+](=O)[O-])c2)n1 45286175 YGFYSIVFSJIOFW-UHFFFAOYSA-N 280.675 1.844 50 1 CDGF COc1cc2c3c(c1)O[C@@H](/C(C#N)=C\N(C)C)[C@@H](C2)C3=O 587428607 KPRAXBDIOFQTQX-YNYWVQPDSA-N 284.315 1.780 50 1 CDGF N=c1[nH]c2nc(/C=C\CBr)nc-2c(Cl)[nH]1 586973255 HCBHXJLBMAPCDN-UPHRSURJSA-N 288.536 1.779 50 1 CDGF NC(=O)CCCc1ccc(NC(=O)CCl)cc1 29560709 DDZLBJAZVFPHRT-UHFFFAOYSA-N 254.717 1.672 50 1 CDGF O=C(CCCCC(=O)N/N=C/c1cccs1)NO 95809781 DTDRFZZRBIWZSR-XYOKQWHBSA-N 269.326 1.264 50 1 CDGF CN(C)CCSSCCNC(=O)Cc1cccnc1 618010174 RCKCAHLXRFPVRB-UHFFFAOYSA-N 299.465 1.683 50 1 CDGF CC1=C(CO)[C@@H](c2ccc(C#N)cc2)C(C#N)=C(N)O1 196614269 ZYIIZBPYWYHEEZ-AWEZNQCLSA-N 267.288 1.632 50 1 CDGF N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1 1857571521 QXUNOHVYSRGFPU-LCYFTJDESA-N 298.258 1.752 50 1 CDGF C=C1[C@@H](C)CC[C@@]2(C)[C@H]1[C@@H](O)C=C(C=O)[C@]2(O)C=O 35875040 LFSPEOPTWSAZEP-FRDLFTECSA-N 264.321 1.025 50 1 CDGF COCCCNP(=O)(N1CC1(C)C)N1CC1(C)C 44323666 BKVQHYDYWZJAHP-UHFFFAOYSA-N 275.333 1.909 50 1 CDGF CN(C)c1nc(N)nc(/C(C#N)=C/[C@@H]2C[C@H]3C=C[C@@H]2C3)n1 169364225 WYFBVYZBLOGOFH-KDYLCFFPSA-N 282.351 1.639 50 1 CDGF O=C(Cc1ccccc1)N/N=C/c1cccc(O)c1O 3576154 BTEJWZYNIBLNCZ-MHWRWJLKSA-N 270.288 1.791 50 1 CDGF COc1cccc(/C=N\NC(=O)c2cnccn2)c1 33295019 WJLCDTYVDBIMIN-PXNMLYILSA-N 256.265 1.249 50 1 CDGF CCOC(=O)N/N=C1/CC2(CCN(C)CC2)O[C@H]1C 13741174 KZTKEVGGCCRCCQ-SFEFGNTJSA-N 269.345 1.362 50 1 CDGF N#CC1=C(NCCN)N(c2ccccc2)C(=O)N2CCC[C@H]12 45255156 FYSYPRVNCLZNDU-CQSZACIVSA-N 297.362 1.374 50 1 CDGF Oc1nc(S)nc2[nH]c([C@H](Cl)CCl)nc12 587009329 ZZTKGQANYBYYIR-UWTATZPHSA-N 265.125 1.866 50 1 CDGF CO[C@]12OO[C@@](C)(CO)C=C1C(=O)C(C)(C)C(=O)C2(C)C 44181835 YWQJCXAEHRZGFJ-CABCVRRESA-N 298.335 1.173 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]3[C@H]4C[C@@H]1[C@@]23OO[C@@]4(C)O 73371260 DYABNPFXBUUVRL-YZHMLMAXSA-N 282.336 1.639 50 1 CDGF C/C(=N\NC(=O)CC#N)c1ccc(N2CCOCC2)cc1 96927934 UXVAOKOIZWXENG-SFQUDFHCSA-N 286.335 1.277 50 1 CDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccccc2)c1 71405079 GMTCWDQOSDUWEX-MHWRWJLKSA-N 283.287 1.570 50 1 CDGF O=[P@]1(N(CCCl)CCCl)NC[C@@H](OO)CO1 43845699 LQNPPAWORNJEBH-VGDKGRGNSA-N 293.087 1.352 50 1 CDGF C[C@@H]1[C@H]2C=C[C@](C)(OO2)[C@@]1(C)CCC1=C[C@@H](O)OC1=O 197237776 JUWDFVVQRRCPAB-FWTMIXAASA-N 280.320 1.870 50 1 CDGF COC1=C/C(=C/NNC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)C=CC1=O 100509459 BBSGFOCWXLTVDN-JMUISYSCSA-N 286.331 1.373 50 3 CDGF N#C/C(=C/c1ccccc1)c1nc2c(O)nc(=N)[nH]c2[nH]1 587187169 CZMVXJSQISQSBI-TWGQIWQCSA-N 278.275 1.535 50 1 CDGF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CC[C@](C)(O)[C@H]3C[C@H]12 2356649348 JPJJVAXMKUXVAG-MYYUVRNCSA-N 280.320 1.824 50 1 CDGF CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@@]12CC[C@]3(O)CO 2356383998 HYSZRAXVRXDIDT-MXAVVETBSA-N 284.352 1.358 50 1 CDGF CC1=C[C@@H]2OC(=O)C(C)=C2[C@H]2O[C@@H]2C(C=O)=CCC1 2356652326 WTGAMNXTRLYTRJ-IACUBPJLSA-N 260.289 1.861 50 1 CDGF C[C@@H]1C(=O)O[C@@H]2[C@H]3[C@@](C)(OO)C=CC(=O)[C@]3(C)CC[C@H]12 238745606 GPWOVUKAMABICF-FVQLFGEKSA-N 280.320 1.968 50 1 CDGF CC(C)(O)[C@H](OO)[C@H](O)c1cc2ccc(=O)oc2cc1O 59978125 RWHIGPWYYDEVKU-CHWSQXEVSA-N 296.275 1.161 50 1 CDGF COOSc1nnn(CC(=O)CCc2ccccc2)n1 89455810 WLNAJCMXYWGKEE-UHFFFAOYSA-N 294.336 1.460 50 1 CDGF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(C(=O)NN)cc2[nH]1 587963711 QYCNPCHASMXSAW-DTWKUNHWSA-N 286.335 1.324 50 1 CDGF O=S(=O)(O)c1ccc2nc(CBr)[nH]c2c1 586972480 TXFYHGKDYCVHFJ-UHFFFAOYSA-N 291.126 1.705 50 1 CDGF CCOC(=O)N/N=C1/CC2(CCN(C)CC2)O[C@@H]1C 13741173 KZTKEVGGCCRCCQ-RLZNRLDCSA-N 269.345 1.362 50 1 CDGF CN(C)CCSSCCNC(=O)[C@@H]1CCOC1 618009845 LOGDLZWBHFEVHW-SNVBAGLBSA-N 278.443 1.082 50 1 CDGF COC(=O)NN/C=C1\C(=O)N(c2ccccc2)N=C1C 13126776 DRIVSVKJQLYWBD-FLIBITNWSA-N 274.280 1.154 50 3 CDGF CCOC(=O)C1=C(C)C[C@H]2C(=O)OC(=O)[C@H]2C1(C)C 73313205 JLGPUGBYDKERLK-SCZZXKLOSA-N 266.293 1.612 50 1 CDGF S=C(SSc1ncccn1)N1CCOCC1 1857628887 YCJIXYJDFYZLJC-UHFFFAOYSA-N 273.408 1.834 50 1 CDGF O=C(NN/C=C1/C=CC=N1)c1cccc([N+](=O)[O-])c1 13125126 DSYJGRIINJFINH-NTMALXAHSA-N 258.237 1.311 50 3 CDGF O=C(O)CCCCCC(=O)N/N=C/c1ccc[nH]1 95809009 MZMVLVOPJKRFOA-NTEUORMPSA-N 251.286 1.500 50 1 CDGF CC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3(O)[C@H](O)C[C@]23C)C1 59778813 MCWLAYGPZHYFKK-IUBWNAFWSA-N 250.338 1.680 50 1 CDGF O=c1cc(Nc2cccc(CCl)c2)[nH]c(=O)[nH]1 29545588 BSCDQRQTUBAGAT-UHFFFAOYSA-N 251.673 1.546 50 1 CDGF C#CCN(CC#C)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1 205339212 AUELJRMSNKLDTD-GXDHUFHOSA-N 294.310 1.760 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)[C@]1(OO)CC=C(C)[C@@H]21 2356595417 FYRYMWMYRKGLMQ-NLRWUALESA-N 278.304 1.600 50 1 CDGF C=C1CC[C@@H]2[C@H](C=C(C)[C@H](O)C[C@@H]1OO)OC(=O)[C@@]2(C)O 2356743227 LXPUHYVVRLPYNR-BIGJJFBESA-N 298.335 1.185 50 1 CDGF NCCSSCCNC(=O)n1nnc2ccccc21 618008129 ZJKYJDHCZUTCSK-UHFFFAOYSA-N 297.409 1.329 50 1 CDGF O=C(N/N=C/c1ccccc1)Nc1nnc(S)s1 28863616 LENKNOYOCGHKCP-IZZDOVSWSA-N 279.350 1.982 50 1 CDGF COc1ccc(-c2cnnc(NNC(C)=O)n2)cc1 33865582 MDJBECCUQSTINT-UHFFFAOYSA-N 259.269 1.010 50 1 CDGF O=C1C=C(CBr)C(=O)c2c(O)ccc(O)c21 653812740 USJHXZDRQBPSBN-UHFFFAOYSA-N 283.077 1.798 50 1 CDGF COC1=C/C(=C(\C)NNC(=O)c2ccncc2)C=CC1=O 4705981 YUXJJHZLCFVMPP-ZRDIBKRKSA-N 285.303 1.259 50 3 CDGF N=c1[nH]ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12 586905808 CQVKIAGVXCPLHQ-UHFFFAOYSA-N 280.243 1.348 50 1 CDGF CCOC1=CC=C/C(=C\NNC(=O)c2cccnc2)C1=O 13126728 JPDDWPFYQPMIOZ-ZHACJKMWSA-N 285.303 1.259 50 3 CDGF CN(N=O)C(=O)N[C@]1(C(=O)O)C[C@H]1c1ccccc1 1857591763 HRAQOWLQTTUJES-JOYOIKCWSA-N 263.253 1.320 50 1 CDGF CC=C(Cl)C1=C(Cl)C(=O)[C@@H](Cl)[C@]1(O)C(=O)OC 2356563089 PSKFUYJUFHLCDN-SCZZXKLOSA-N 299.537 1.716 50 1 CDGF COc1cccc(N/C=N/NC(=O)c2ccncc2)c1 73139696 NCCIUMBAHSRIFT-UHFFFAOYSA-N 270.292 1.875 50 1 CDGF O=C(N/N=C1\C[C@@H]2[C@@H](CO)[C@H]1C[C@H]2Cl)c1ccncc1 1857609245 IWCJJABFVYHXTH-KJWCTACLSA-N 293.754 1.423 50 1 CDGF CC=C(CO)C(=O)O[C@H]1C=C(C=O)C(C)(C)C=C1C 2356537432 SLBKZWFCXYMLKC-ZDUSSCGKSA-N 264.321 1.948 50 1 CDGF C[C@@H]1CC[C@H]2[C@@]3(CO3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4 43833503 YRHDWSONYNOKDK-ZHBKGZKTSA-N 296.319 1.528 50 1 CDGF CCSCC[C@@H](N)[C@H](O)C(=O)NNc1ccc(C)cc1 27902906 YPKUCAOZAQCKOZ-OLZOCXBDSA-N 297.424 1.270 50 1 CDGF CSC1=CC(=O)C=C(SC)C1=NNC(N)=O 14963252 ADDLPBIKJHETOY-UHFFFAOYSA-N 257.340 1.087 50 1 CDGF CC1(C)CCC(=O)[C@]2(C)OO[C@@H]3C[C@]12CC[C@@H]3O 214904235 QYJVCFQEMCWLHS-GIFSMMMISA-N 254.326 1.996 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]3(CO3)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 169329585 BWDWMLPIQXEDCE-RLOCIIMXSA-N 298.335 1.320 50 1 CDGF CC(/C=N\NC(=O)Cc1cc(O)n[nH]1)=C\c1ccccc1 33325930 QKUNHPLRVLQSFK-KTBVTQBVSA-N 284.319 1.863 50 1 CDGF O=C(CBr)[C@@H](Cl)Br 85637115 UNXAQLDTYYVLOT-GSVOUGTGSA-N 250.317 1.910 50 1 CDGF O=C(N/N=C/c1ccccn1)c1cc2ccccc2oc1=O 1857548309 QSMSGDCSAUMFIF-VCHYOVAHSA-N 293.282 1.952 50 1 CDGF Cn1ncc([N+](=O)[O-])c1C(=O)N/N=C\c1ccc(F)cc1 33280070 UJPRCESKPAQDJH-NSIKDUERSA-N 291.242 1.231 50 1 CDGF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(=O)NN)cc2[nH]1 587963710 QYCNPCHASMXSAW-BDAKNGLRSA-N 286.335 1.324 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C=O)CCC=C(C(=O)OC)CC[C@@H]12 2356690378 UYKVDFBLIJFVRL-UONOGXRCSA-N 290.315 1.883 50 1 CDGF O=C[C@@H](Br)[C@@H]1NCCc2nc3ccccn3c21 962984929 OPJPNUOKEFHFST-KCJUWKMLSA-N 294.152 1.484 50 1 CDGF O=C(N/N=C\c1ccco1)c1cc(=O)[nH]c2ccccc12 12730076 LTBIDTOXOVGGMC-SXGWCWSVSA-N 281.271 1.885 50 1 CDGF C=C1C(=O)OC[C@H]1[C@H](O)C=C(C)CCC=C(C)C=O 2356454965 BUPZOQKWCKBWCY-ZIAGYGMSSA-N 264.321 1.948 50 1 CDGF C=CCC1=C[C@]23C[C@@H](C(C)(C)O)O[C@@]2(CC1=O)OO3 2356486204 IWYBQNYTWANHQT-UBHSHLNASA-N 266.293 1.418 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)CC[C@H]12 2356603315 FVYOWWPJTPISGH-ZIAGYGMSSA-N 262.305 1.702 50 1 CDGF O=C(NN/C=N\c1ccc(F)c(F)c1)c1ccncc1 73173801 OXXQPEQJMPRICD-UHFFFAOYSA-N 276.246 1.954 50 1 CDGF C[C@H]1CCO[C@H](c2nc3ccc(C(=O)NN)cc3[nH]2)C1 586917052 KHVPNSPKISPTHM-UFBFGSQYSA-N 274.324 1.654 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCC1 1857564312 LANHZHYBGIVDSD-RUDMXATFSA-N 289.247 1.145 50 1 CDGF CCC(=O)NC(=O)/C(C#N)=C/Nc1ccccc1OC 5137772 NKPYSKJWTQKRPK-MDZDMXLPSA-N 273.292 1.567 50 1 CDGF CN(C)c1nc(N)nc(/C(C#N)=C/[C@H]2C[C@@H]3C=C[C@@H]2C3)n1 136081913 WYFBVYZBLOGOFH-ZTIVXFSBSA-N 282.351 1.639 50 1 CDGF O=C(Cc1ccccc1)N/N=C/c1ccc(O)c(O)c1O 1772618143 JCTOGMJBKBAGRI-CXUHLZMHSA-N 286.287 1.496 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CCC(C=O)=CC[C@@H]1O 2356389184 KVDCMKYALKIZID-SAXRGWBVSA-N 264.321 1.781 50 1 CDGF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@](C)(OO)C=C[C@@]12O 2356539537 RIWSVTDIMBKNHT-SYPGZIFDSA-N 280.320 1.680 50 1 CDGF Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)CCl)cc1 26669579 IPACIBZWFYEXRK-SECBINFHSA-N 275.757 1.470 50 1 CDGF CN(C)CCSSCCNC(=O)c1ccoc1 618009054 QYHKBHJSVJSIBU-UHFFFAOYSA-N 274.411 1.952 50 1 CDGF Nc1ncnc2[nH]c(CCCCBr)nc12 586972551 WJKRIDDKPJSKBO-UHFFFAOYSA-N 270.134 1.653 50 1 CDGF OB(O)c1cc2cc(CBr)ccc2s1 197043713 VPWPSYWCHNBLDF-UHFFFAOYSA-N 270.944 1.476 50 1 CDGF C/C(=N\NC(=O)CCc1c(C)n[nH]c1O)c1ccccc1 229587 LZEGHQOMOBFBHH-MHWRWJLKSA-N 286.335 1.897 50 1 CDGF C=C1C(=O)O[C@@H]2C3=C(C)[C@H](OO)C[C@@H](O)[C@]3(C)CC[C@@H]12 205505399 LQSRPJKNQQPZHM-JRUNUNTISA-N 280.320 1.824 50 1 CDGF biogenic N#CC1=C(N)[C@H]2Cc3cccc(O)c3O[C@@H]2CC1=N 34804384 MXZDHJJEZKVATA-QPUJVOFHSA-N 255.277 1.472 50 1 CDGF Cc1cncc2nc(C(C)(C)NC(=O)CCl)[nH]c12 587009502 IPQKYSKKSQYZEY-UHFFFAOYSA-N 266.732 1.856 50 1 CDGF CC1(C)C[N@]1P(=O)(N1CCOCC1)[N@@]1CC1(C)C 1857536046 CDEPHZRMTHVDRO-GJZGRUSLSA-N 273.317 1.615 50 1 CDGF C[S@@](=O)c1ccc(N2C[C@H](CCl)OC2=O)cc1 11524436 LMUYSOZBLPXGBM-XYZCENFISA-N 273.741 1.988 50 1 CDGF O=C(N/N=C/Nc1cccc(O)c1)c1ccncc1 73320882 YKICDORTCUFCPB-UHFFFAOYSA-N 256.265 1.572 50 1 CDGF Cc1cc(O)nc(NN2[C@H](Cl)C(=O)[C@H]2c2ccco2)n1 263605393 PRHJRFDYVPGIPI-KOLCDFICSA-N 294.698 1.601 50 1 CDGF CC(NNC(=O)c1ccc2c(c1)OCO2)=C1C=CC(=O)C=C1 13122826 XLOHJRABYGNTBB-UHFFFAOYSA-N 298.298 1.619 50 3 CDGF CC[C@@H]1c2c(O)cc(=O)c(=O)[nH]c2C[C@H](Cl)[C@H]1Cl 14300262 PBSUDJYMQMKKKP-WWILAJSPSA-N 290.146 1.705 50 1 CDGF C[C@@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@H]4CC[C@@H]1[C@]23OO4 169339886 WXFFNXIOIMLRPI-HRFPIBQZSA-N 254.282 1.759 50 1 CDGF Cc1ccc(C(=O)NC(N)=O)cc1NC(=O)[C@@H](C)Cl 40380532 FYCIMXWPSNLAFH-SSDOTTSWSA-N 283.715 1.369 50 1 CDGF CC1=NN(CC(=O)N/N=C/c2ccc(F)cc2)C(=O)CC1 103220048 AKFCLOUZDWFKBC-LZYBPNLTSA-N 290.298 1.274 50 1 CDGF CC(=O)OCO/N=[N+](\[O-])N(C(=O)OC(C)(C)C)C(C)C 73311680 CKUDWPYIDVOIGU-OWBHPGMISA-N 291.304 1.962 50 1 CDGF C=CC[S@@](=O)C/C=C/SSC[C@@H](N)C(=O)O 13309453 URBPKPSYQPHFAT-AHJNMMPFSA-N 281.424 1.228 50 1 CDGF endogenous,in-man CC=C(Cl)C1=C(Cl)C(=O)[C@@H](Cl)[C@@]1(O)C(=O)OC 2356563088 PSKFUYJUFHLCDN-PSASIEDQSA-N 299.537 1.716 50 1 CDGF COC(=O)c1ccc2nc([C@H](N)CCl)[nH]c2c1OC 587011567 SPLTUHJXIDHORH-SSDOTTSWSA-N 283.715 1.597 50 1 CDGF N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1 1857556680 DUUSRKZFDIBPKD-WQLSENKSSA-N 299.246 1.147 50 1 CDGF CC(=O)N[C@@H](C)C(=O)N(C)/N=N/c1ccc(C)cc1 40937396 GEBBUWZCTMHCRK-OGNJIVFWSA-N 262.313 1.977 50 1 CDGF NNC(=O)c1cc2c(s1)C(=O)c1ccccc1C2=O 1772575186 PSGVZSIBHARLPG-UHFFFAOYSA-N 272.285 1.127 50 1 CDGF COCCCNP(=O)([N@@]1CC1(C)C)[N@@]1CC1(C)C 1857536043 BKVQHYDYWZJAHP-GJZGRUSLSA-N 275.333 1.909 50 1 CDGF C[S@](=O)c1ccc(N2C[C@H](CCl)OC2=O)cc1 11524434 LMUYSOZBLPXGBM-HUTHGQBESA-N 273.741 1.988 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=N)C(C#N)C#N 169685024 OPRGVJUSIWAHDE-BOBSQETCSA-N 268.232 1.394 50 1 CDGF C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C=C(C)CC[C@@H]1OO 2356768587 SUOIJKKBQZQUME-ZOBORPQBSA-N 280.320 1.990 50 1 CDGF CC1(C)C(=O)C2=C(OO[C@]3(C)CO[C@H]23)C(C)(C)C1=O 43676481 LSOQJPWRIYWJNE-QMTHXVAHSA-N 266.293 1.564 50 1 CDGF C/C1=C\[C@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)C/C(C=O)=C\CC1 238765863 KRZGCHYWKCSEMT-QXEAEGACSA-N 264.321 1.781 50 1 CDGF O=C1C=CC(=NNC(=O)Nc2ccc([N+](=O)[O-])cc2)C=C1 103196863 TWAGJRSTAIUXKN-UHFFFAOYSA-N 286.247 1.767 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@](C)(CO)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 103024824 HTFOUQNUBKRUNT-PIFWCUCSSA-N 284.352 1.983 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](OC)[C@H](O)[C@@H]12 2356741119 LLBLIKFCCYKNDS-BARDWOONSA-N 292.331 1.326 50 1 CDGF O=C(N/N=C/c1cccs1)c1n[nH]cc1Br 973333 QGGJWEXGIFBBQR-NYYWCZLTSA-N 299.153 1.998 50 3 CDGF O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccccc1 40406750 LFGVZCBIUDJCDK-OQLLNIDSSA-N 282.259 1.225 50 1 CDGF CNc1ncccc1C(=O)N/N=C/c1ccncc1 98083737 QBZWAIZIGVMXOO-RQZCQDPDSA-N 255.281 1.282 50 1 CDGF CCCCCCCNC(=O)NNC(=O)c1ccncc1 222563212 INFYRENMBMFRDF-UHFFFAOYSA-N 278.356 1.996 50 1 CDGF C=C1C(=O)OC[C@H]1[C@@H](O)C=C(C)CCC=C(C)C=O 2356454963 BUPZOQKWCKBWCY-KGLIPLIRSA-N 264.321 1.948 50 1 CDGF O=C(N/N=C/c1cccnc1)c1n[nH]cc1Br 13554766 QQBZAPFTTITRFK-WLRTZDKTSA-N 294.112 1.331 50 3 CDGF NC(=O)N/N=C1\CC2(CCCC2)Oc2ccc(O)cc21 98083920 IYGQMUMBFACHPY-LFIBNONCSA-N 275.308 1.860 50 1 CDGF Oc1nc(S)nc2[nH]c([C@@H](Cl)CCl)nc12 587009328 ZZTKGQANYBYYIR-REOHCLBHSA-N 265.125 1.866 50 1 CDGF CN1CCN(P(=O)([N@@]2CC2(C)C)[N@@]2CC2(C)C)CC1 1857536055 PJMMLRSHMRTPHE-IRXDYDNUSA-N 286.360 1.530 50 1 CDGF CC(C)C(=O)N/N=C1\CC2(CCN(C)CC2)O[C@@H]1C 26567452 BYACNXAWOKBQLX-UAKDJOGKSA-N 267.373 1.388 50 1 CDGF C=C1C(=O)OC[C@@H]1[C@H](O)C=CCCC=C(C)C=O 2356569630 OOHWBGNYBIGMAV-QWHCGFSZSA-N 250.294 1.558 50 1 CDGF N[C@H](CCl)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587009984 DNGYBYYCOALMFR-ZCFIWIBFSA-N 257.652 1.639 50 1 CDGF CN(CC#CCN1CCCC1=O)CCCCCl 29398247 DYKNVPGKOUKFHP-UHFFFAOYSA-N 256.777 1.563 50 1 CDGF COc1cc2c(cc1OC)O[C@@H]1CC(=N)C(C#N)=C(N)[C@@H]1C2 34804365 VVVYJVDWAJHXEB-NOZJJQNGSA-N 299.330 1.783 50 1 CDGF CN(C)CCSSCCCNC(=O)c1cc[nH]n1 618010184 RVWDTLGPNSLWJG-UHFFFAOYSA-N 288.442 1.473 50 1 CDGF NNC(=O)c1cnc(-c2ccccn2)nc1C(F)(F)F 957628798 FWYOCAONEVBIGA-UHFFFAOYSA-N 283.213 1.161 50 1 CDGF NNC(=O)c1ccc2nc(COC(F)(F)F)[nH]c2c1 587125094 PKVLFAAEMACWSF-UHFFFAOYSA-N 274.202 1.203 50 1 CDGF O=C(N/N=C/c1cccc(O)c1O)c1cccc(O)c1O 28966888 DGYHETKHKFVUFI-VIZOYTHASA-N 288.259 1.273 50 1 CDGF C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4 195281971 LSHOKYZGSIIBMK-HEDVPHRJSA-N 281.352 1.968 50 1 CDGF COC(=C\C=C(/C=C(\C=O)OC)OC)/C=C/C=O 238789472 ZENJQNWOHJRSIM-JZRQCESUSA-N 252.266 1.531 50 1 CDGF Cc1c([N+](=O)NC(N)=O)c(-c2cccs2)nn1C 377836342 UPDFBWWRGBREPV-UHFFFAOYSA-O 266.306 1.451 50 1 CDGF COC(=O)/C(C#N)=C1\SCC(=O)N1c1cccc(F)c1 1857765046 AXWWLHMOIPEHDG-BENRWUELSA-N 292.291 1.814 50 1 CDGF N#CC1=CCc2cccc(O)c2N1OP(=O)(O)O 169717353 PLHQBPLIDOVZLE-UHFFFAOYSA-N 268.165 1.186 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](OC)[C@H](O)[C@H]12 2356741122 LLBLIKFCCYKNDS-TUVASFSCSA-N 292.331 1.326 50 1 CDGF NNC(=O)c1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586898285 HMFJWCGQBPLEJA-WAAGHKOSSA-N 274.324 1.185 50 1 CDGF CN(C)C(=O)/C(C#N)=C/CCCCC[S@@](C)=O 1857552191 MPPOXOBTKFAGFV-VGMNTSGFSA-N 256.371 1.463 50 1 CDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1cccnc1 40848355 VFWWPRSZDQKOSU-ZDUSSCGKSA-N 284.319 1.299 50 1 CDGF CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C\C=C\c1ccccc1 100507335 ROTIJYKTILTUKC-JVHYKQHYSA-N 298.346 1.704 50 1 CDGF C[C@@H]1CC[C@H]2[C@H](CO)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 103106260 AJPZIODYGDABEF-BXPKWHOZSA-N 284.352 1.841 50 1 CDGF N#CC1=C(N)[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2CC1=N 34804319 FZKBQQASNIQQIE-ISVAXAHUSA-N 271.276 1.177 50 1 CDGF O=C1O[C@@H]2[C@@H](I)[C@@H]3[C@@H]4CC[C@@H]3[C@H]2[C@@H]14 254140696 AXJLIBVTGUIXGP-ACSZWGNUSA-N 290.100 1.617 50 1 CDGF O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ncccn1 73824430 BWMHCCKNDWAPOI-AWNIVKPZSA-N 277.265 1.210 50 1 CDGF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CC[C@H](O)[C@@H]3C[C@@H]12 2356332031 ZKGFAIXNJVVISV-ZXPJVPCYSA-N 266.293 1.434 50 1 CDGF Nc1ccc(CC(=O)OCCBr)c(C=O)c1 6815590 SMKXVWWBCFWRMP-UHFFFAOYSA-N 286.125 1.562 50 1 CDGF in-vivo C=C1C(=O)O[C@@H]2CC(C=O)=CCCC(C)=C[C@H](O)[C@H]12 2356531797 AIWBJIOCQDWGGI-MJBXVCDLSA-N 262.305 1.701 50 1 CDGF C=C1CC[C@H](O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@@]12OO 2356625354 KDKUHSUJAFMUPZ-PIHSVORRSA-N 282.336 1.904 50 1 CDGF C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OO)CC/C(C)=C/[C@@H](O)[C@H]12 238747993 DEQKXGXANSEDAD-BSLNNEFRSA-N 280.320 1.990 50 1 CDGF NNC(=O)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587176566 ACJQHYYMEFYEON-UHFFFAOYSA-N 271.255 1.368 50 1 CDGF NNC(=O)c1ccc2nc(CCc3cccc(O)c3)[nH]c2c1 586895934 DUIDXAPIJNCSEM-UHFFFAOYSA-N 296.330 1.657 50 1 CDGF C=C1C(=O)O[C@H]2/C=C(\C=O)CC/C=C(\C)[C@@H](O)C[C@@H]12 5812126 XEUPTPWROFFVFO-WMDPAVDUSA-N 262.305 1.701 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H]2[C@H](C)C(=O)C[C@H]12 257537168 RXUIKPFKVDKIDO-ZLDQFNNOSA-N 298.766 1.689 50 1 CDGF endogenous,in-man O=C(CCl)N[C@H]1CC[C@H](NC(=O)CCl)CC1 621431728 BPYPZKWBDAYLKY-ZKCHVHJHSA-N 267.156 1.008 50 1 CDGF CCC[C@@H]1C(C#N)=C(N)Oc2n[nH]c(CC(=O)OC)c21 4010281 RXCGRQFSBRWORM-SSDOTTSWSA-N 276.296 1.095 50 1 CDGF O=C(N/N=C/[c-]1ccccc1=O)c1cccc([N+](=O)[O-])c1 169693132 DCFWNNFFLQQYFQ-OQLLNIDSSA-N 284.251 1.438 50 1 CDGF Cn1cncc1/C=N/NC(=O)CNc1cccc(Cl)c1 201286675 SGLMDVZVVJDCJB-REZTVBANSA-N 291.742 1.636 50 1 CDGF CC(C)[C@H]1[C@@H]2C=C(C=O)CC[C@@H](O)[C@@]2(C)C[C@H]1O 2356617905 WXEZEXZEIAKUHP-QRTUWBSPSA-N 252.354 1.926 50 1 CDGF N=c1[nH]cc2nc(/C=C\CBr)nc-2[nH]1 586972883 CJDPCOSRABGHDJ-UPHRSURJSA-N 254.091 1.125 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4 169339278 BWDWMLPIQXEDCE-FKTNEPFFSA-N 298.335 1.320 50 1 CDGF NNC(=O)c1ccc2nc(-c3c(N)cccc3O)[nH]c2c1 587250892 VBVAFTQZLDZBNX-UHFFFAOYSA-N 283.291 1.121 50 1 CDGF C[C@]1(CCl)CCc2cc3c(O)nc(O)nc3nc21 587368252 FFZFGZKODYNUHL-GFCCVEGCSA-N 265.700 1.879 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)CC(=C)[C@@]3(OO)C[C@H]12 2356465203 JWOOWPXMOCPZQR-FPVZYODXSA-N 280.320 1.824 50 1 CDGF O=C(NO)c1ccc(C(=O)N/N=C/Cc2ccccc2)cc1 95808173 PBJZOCKZXYKDEX-GZTJUZNOSA-N 297.314 1.764 50 1 CDGF CCC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1 169335805 RVQFGQPYJBYKRN-UHFFFAOYSA-N 252.226 1.026 50 1 CDGF C=C1C(=O)O[C@@H]2C3=C[C@H]4OO[C@]3(CC[C@@H]12)C(C)(C)C4=O 66252739 NMXXTJXRQIYUIO-IGRCHAIXSA-N 276.288 1.483 50 1 CDGF O=C(O)CCCCCCC(=O)N/N=C/c1ccccn1 95809002 SGABIGBKTFSQSO-LFIBNONCSA-N 277.324 1.957 50 1 CDGF O=C1C=CC(=CNNC(=O)c2cc(C3CC3)[nH]n2)C=C1 15885242 ZXEIKMLCVRMFND-UHFFFAOYSA-N 270.292 1.101 50 3 CDGF O=C(NN/C=C1/C=CC=N1)c1ccc2c(c1)OCO2 13126486 XIYZOTCVGCYPMC-YFHOEESVSA-N 257.249 1.132 50 3 CDGF N#Cc1cc(-c2nc3ccc(C(=O)NN)cc3[nH]2)ccc1N 587250086 STJSCCBWMDPWHJ-UHFFFAOYSA-N 292.302 1.287 50 1 CDGF COCc1[nH]nc2c1[C@]1(CCS[C@@H]1C)C(C#N)=C(N)O2 5044854 VWOIAGHQCPWYQQ-UHLUBPPHSA-N 292.364 1.406 50 1 CDGF COC(C=CC=O)=CC=C(C=C(C=O)OC)OC 2356688406 ZENJQNWOHJRSIM-UHFFFAOYSA-N 252.266 1.531 50 1 CDGF C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H]1OC(=O)[C@H](C)[C@@]13CC[C@]2(C)OO3 64448548 PZXZVHOKOGYEGF-SQSMJLAXSA-N 282.336 1.434 50 1 CDGF C[C@@H]1[C@@H]2C=C[C@@](C)(OO2)[C@@]1(C)CCC1=C[C@@H](O)OC1=O 42834088 JUWDFVVQRRCPAB-WIAIPBKYSA-N 280.320 1.870 50 1 CDGF CCCSC(=S)NNC(=O)c1cccnc1 169336933 FKJDJJZYLXFTQL-UHFFFAOYSA-N 255.368 1.744 50 1 CDGF CC1=NN[C@H]2OC(N)=C(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@H]12 40392864 FDWHCORYBBFHGK-GUTXKFCHSA-N 298.302 1.144 50 1 CDGF O=C(NNCc1c(O)cc(O)cc1O)c1ccccc1 1772631429 YVNLYBSIKJWKAC-UHFFFAOYSA-N 274.276 1.238 50 1 CDGF CC1=NN[C@H]2OC(N)=C(C#N)[C@H](c3ccc4c(c3)OCO4)[C@@H]12 169369808 FDWHCORYBBFHGK-IPYPFGDCSA-N 298.302 1.144 50 1 CDGF CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)NO 95809748 RRHSRLNYZXASHA-GXDHUFHOSA-N 271.361 1.981 50 1 CDGF NNC(=O)c1ccc2nc(CBr)[nH]c2c1 586972051 DJTNNCWHSRVDJH-UHFFFAOYSA-N 269.102 1.061 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@]3(CO)CCCC(=C)[C@]3(OO)C[C@H]12 2356689397 HYURSACTXJFCCY-RJZRQDKASA-N 280.320 1.825 50 1 CDGF Cc1c(NC(=O)[C@H](C)Cl)cccc1C(=O)NC(N)=O 40954609 KIAPJLVXWMLSRB-ZETCQYMHSA-N 283.715 1.369 50 1 CDGF C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H]1OC(=O)[C@H](C)[C@@]13C=C[C@]2(C)OO3 64446866 VZBCAGQTHJFBGB-SQSMJLAXSA-N 280.320 1.210 50 1 CDGF C[C@H]1C=C(C=O)[C@@H](CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12 95914425 MABZIKXHSLOMDZ-RBQFQAMWSA-N 252.354 1.783 50 1 CDGF biogenic,in-vitro O=C(NO)c1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1 95808973 OWYXHFMVQMGIIQ-CXUHLZMHSA-N 299.286 1.275 50 1 CDGF CC1(C)CCC[C@@]2(C)[C@@H]1[C@H](O)C=C(C=O)[C@]2(O)C=O 13485591 AMHCJQBKGMEAAJ-RJZRQDKASA-N 266.337 1.249 50 1 CDGF biogenic,in-vitro O=C1OC(=O)c2cc(-c3nc4cnccc4[nH]3)ccc21 586905811 CSNWIRNURQWKBH-UHFFFAOYSA-N 265.228 1.936 50 1 CDGF NNC(=O)c1ccc(NCc2ccc(F)cc2)cn1 29212073 TWKLUCYHLVVKHM-UHFFFAOYSA-N 260.272 1.436 50 1 CDGF O=C(COc1ccccc1F)N/N=C/c1ccc[nH]1 95771512 IUXUOWAARQNJRI-LZYBPNLTSA-N 261.256 1.683 50 1 CDGF CC(=O)OC1CCC(NC(=O)N(CCCl)N=O)CC1 5014917 JJAWJZKHNWZGJD-UHFFFAOYSA-N 291.735 1.793 50 1 CDGF C[C@H](C(=O)O)C(=O)NC(=O)N(Cc1ccccc1)N=O 5889009 XKRLXAUGVMNRSC-QMMMGPOBSA-N 279.252 1.127 50 1 CDGF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CC[C@](C)(O)[C@@H]3C[C@H]12 2356649349 JPJJVAXMKUXVAG-RKEKIRQTSA-N 280.320 1.824 50 1 CDGF COC(=O)NN=CC1=CN(O)c2ccccc2N1O 2356856408 AOWXMRTWDOPYJY-UHFFFAOYSA-N 264.241 1.275 50 1 CDGF CNC(=O)NC(=O)c1cccc(NC(=O)[C@H](C)Cl)c1 40846240 CLQJXEKTELRSOR-ZETCQYMHSA-N 283.715 1.322 50 1 CDGF CS(=O)(=O)N1C[C@H](CCl)c2cc(C=O)c(O)cc21 27421819 WGQNIVYCRHLNGN-QMMMGPOBSA-N 289.740 1.307 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]34OO[C@@](C)(CC[C@@H]13)O[C@@H]4O[C@@H](O)[C@@]21CO1 195235397 BWDWMLPIQXEDCE-LGCPOSGASA-N 298.335 1.320 50 1 CDGF CN(C)C(=O)/C(C#N)=C/CCCCCS(C)(=O)=O 1857569075 HFTIYDJYLDYWEU-DHZHZOJOSA-N 272.370 1.130 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@H]1C=C[C@](C)(OO)[C@@H]21 2356668231 IGEXFLYXTMSURA-YTDSDZJUSA-N 280.320 1.680 50 1 CDGF N[C@@H](Cc1ccccc1)C(=O)OC(=O)c1ccccc1 49756514 UWXJWIJLPHPKGH-AWEZNQCLSA-N 269.300 1.940 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1CCC(C=O)=CCC[C@@]1(C)O[C@@H]21 253652018 TZIPSCRSSJQDML-PWNZVWSESA-N 262.305 1.941 50 1 CDGF O=C(N/N=C/c1ccc(CO)o1)c1ccccc1O 95809330 QEKIGTYQSLEEPA-VGOFMYFVSA-N 260.249 1.241 50 1 CDGF O=c1[nH]c2cc([N+](=O)[O-])ccc2n(CCCCCl)c1=O 473137676 ZHVYQLMXXBFQCN-UHFFFAOYSA-N 297.698 1.617 50 1 CDGF COC(=O)c1cccc2nc([C@H](N)CCl)[nH]c12 587010889 NYJSEIUGCWVBJK-SSDOTTSWSA-N 253.689 1.588 50 1 CDGF CC1=NN(c2ccccc2)C(=O)/C1=C\NNC(=O)C(C)C 13120600 MWJDHUGODYCTSC-LCYFTJDESA-N 286.335 1.570 50 3 CDGF C=CC[S@@](=O)CC=CSSC[C@H](N)C(=O)O 2356471377 URBPKPSYQPHFAT-ZKANADHPSA-N 281.424 1.228 50 1 CDGF N#Cc1nc2nc([C@@H](Cl)CCl)[nH]c2nc1C#N 587008914 RRFUYASAZCKFLX-BYPYZUCNSA-N 267.079 1.615 50 1 CDGF C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N 66100476 VBSLEKWOYZVSCO-NSHDSACASA-N 290.323 1.088 50 1 CDGF C=C1CC[C@H](O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@]12OO 2356625356 KDKUHSUJAFMUPZ-YLHZTVIJSA-N 282.336 1.904 50 1 CDGF CC1(C)C(=O)C=C[C@]2(C)OO[C@H](C=CCO)C[C@H]12 2356638481 FTRYHQLUJYRABP-GYSYKLTISA-N 252.310 1.795 50 1 CDGF C[C@@H]1CC[C@@H]2[C@]3(CO3)C(=O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@@]32OO4 195230638 YRHDWSONYNOKDK-NEMKXHCISA-N 296.319 1.528 50 1 CDGF COC1=C(C)C(=O)C2=CC(C)(C)OO[C@@]2(O)C1(C)C 85966294 SENYMLAIBAMFKB-CQSZACIVSA-N 268.309 1.871 50 1 CDGF O=C(CCl)COC(=O)c1ccc([N+](=O)[O-])cc1 2032356 VKOAHTIIUBWKOP-UHFFFAOYSA-N 257.629 1.560 50 1 CDGF CC1(C)CC[C@H](O)[C@]2(C)OO[C@H]3C[C@@]12CC[C@@H]3O 2356722392 GEWREVZHQQLGGO-GRLWGSQLSA-N 256.342 1.788 50 1 CDGF CCOCCOC(=O)/C(C#N)=C(/CC)NC[C@@H]1CCCO1 35329182 QEKPETBORGLTIV-JOLOJFPGSA-N 296.367 1.522 50 1 CDGF O=C(Cc1ccccc1)NNCc1ccc(O)c(O)c1O 1772601984 QVXJUGMCVSCLKQ-UHFFFAOYSA-N 288.303 1.167 50 1 CDGF Nc1nc2c(C[C@@H]3CCCSS3)c[nH]c2c(=O)[nH]1 13831880 PIEVCILNJBJSRY-ZETCQYMHSA-N 282.394 1.920 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)CC(=C)[C@]3(OO)C[C@H]12 2356465205 JWOOWPXMOCPZQR-MYYUVRNCSA-N 280.320 1.824 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)CC[C@@H]12 2356603314 FVYOWWPJTPISGH-UONOGXRCSA-N 262.305 1.702 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@@H](C)[C@H]2C(=O)CC(C=O)=CCC1 2356657961 ZHAFMPQRRXIWJC-BPNCWPANSA-N 262.305 1.989 50 1 CDGF C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3[C@H]4C[C@@H]1[C@@]23OO[C@@]4(C)O 73371262 DYABNPFXBUUVRL-AQAKCBOXSA-N 282.336 1.639 50 1 CDGF C[C@@]12CC[C@@H]3CCC[C@H]4CC(=O)O[C@H](O1)[C@@]34OO2 253646337 NGQPRIKIGQHDJB-MAMCYAMTSA-N 254.282 1.903 50 1 CDGF CC1=C(CCCl)C(=O)N2[C@@H]1[C@@H](O)[C@H]1CCC(=O)C[C@H]12 166758392 LSKWKCUUZBBJFE-RNJOBUHISA-N 283.755 1.255 50 1 CDGF C=C1C(=O)O[C@@H]2C3=C(C)[C@H](OO)C[C@@H]3[C@@](C)(O)CC[C@H]12 2356598961 HVRBDAXHRMIPTA-LIIPTPMRSA-N 280.320 1.824 50 1 CDGF CC1(C)C=CC(=O)[C@@]2(C)OO[C@@H]3C[C@]12CC[C@@]3(O)CO 84620111 NELFNNHUMIOVCO-NMFUWQPSSA-N 282.336 1.134 50 1 CDGF O=C(CCl)Nc1ccc([C@@H]2C[C@@H]3CC[C@@H]2N3)cn1 100011402 XUSGODCXISXICT-DCAQKATOSA-N 265.744 1.867 50 1 CDGF O=C(N[C@@H](CO)[C@@H](F)c1ccccc1)C(Cl)Cl 26575212 WGWSVZIUSDKIRG-IUCAKERBSA-N 280.126 1.978 50 1 CDGF NNC(=O)[C@@H]1CCCN(c2c(Cl)cncc2Cl)C1 957611454 VLWZTKWJQGFLCI-SSDOTTSWSA-N 289.166 1.595 50 1 CDGF NNC(=O)/C=C1/Nc2cc(Cl)c(Cl)cc2NC1=O 1857552531 JJZQWFTYCWZILF-FPYGCLRLSA-N 287.106 1.231 50 1 CDGF CN(N=O)C(=O)N[C@]1(C(=O)O)C[C@@H]1c1ccccc1 1857591761 HRAQOWLQTTUJES-BXKDBHETSA-N 263.253 1.320 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1CC=C1C[C@](C)(CC[C@H]1OO)[C@@H]2O 95619541 JXXWNBNYEWOORY-ARUSPNSKSA-N 280.320 1.824 50 1 CDGF endogenous,in-man C[C@@H]1CC[C@H]2[C@@](C)(CO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 58528686 HTFOUQNUBKRUNT-IKIFBEIWSA-N 284.352 1.983 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]13COO[C@@H]1CC[C@](C)(O)[C@@H]23 2356421197 BXNUUCLSISCEEV-YTDSDZJUSA-N 280.320 1.356 50 1 CDGF CCCCC[C@@H]1OO[C@H](CC(=O)OCC)[C@@H]2O[C@H]12 66258668 HIVLLLCMDGBGTC-YGNMPJRFSA-N 258.314 1.986 50 1 CDGF C[C@@]1(O)[C@H]2[C@H]3C[C@H]4[C@@H]5[C@H](Br)[C@@](O)([C@@H]24)[C@@H]1[C@@H]35 254135548 QPWVLPJYSXVTHC-LYYLNLOLSA-N 271.154 1.004 50 1 CDGF Cc1cc(C(=O)NN)n(-c2ccc(Br)cc2)n1 957578446 QCXDJLOUOQSBIM-UHFFFAOYSA-N 295.140 1.547 50 1 CDGF CC1=C(C#N)C(=O)N(C)C(=O)/C1=N\c1ccc(N(C)C)cc1 13147415 XNLDSALKXMOTER-JXAWBTAJSA-N 296.330 1.664 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]3(CO3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4 43833498 YRHDWSONYNOKDK-DRYGILSFSA-N 296.319 1.528 50 1 CDGF CC1(C)O[C@H]1C(=O)/C=C(/C=O)[C@H]1CC[C@H](C(=O)O)CC1 238782003 ONEGFRCEZYDTTB-ATXCDPOXSA-N 280.320 1.749 50 1 CDGF CN(C)CCSSCCNC(=O)c1ccco1 618010551 ZRCLFIBBUAWTBB-UHFFFAOYSA-N 274.411 1.952 50 1 CDGF C[C@H]1CO[C@@H]2[C@H]3[C@H](C[C@H](O)[C@@H]3C)[C@]3(C)C=C[C@]12OO3 64454388 BUMMJJHTMZSLMC-WFTTYWNTSA-N 266.337 1.684 50 1 CDGF O=C1OC(=O)[C@@H]2[C@H]1[C@@H]1C[C@H](COC3CCCCC3)[C@@H]2O1 169311602 PLCREQBMJIJQDK-GIVNFFOOSA-N 280.320 1.439 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccc[n+]([O-])c1 1857606912 VFUCONMJKGLNFQ-NYYWCZLTSA-N 299.242 1.704 50 1 CDGF Cc1cccn2c(C(=O)NN)c(-c3ccccc3)nc12 101343750 LZVZECOPUQILNJ-UHFFFAOYSA-N 266.304 1.913 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@H]1C=C[C@@](C)(OO)[C@@H]21 2356668229 IGEXFLYXTMSURA-RJHCMKNPSA-N 280.320 1.680 50 1 CDGF CCOc1cccc(/C=N/NC(=O)c2cnccn2)c1 43954745 UCPGYDAPEYFUMF-RQZCQDPDSA-N 270.292 1.639 50 1 CDGF O=C(NO)c1cccc(C(=O)N/N=C/c2nccs2)c1 95808788 KMDLFOFCKWETSM-VGOFMYFVSA-N 290.304 1.026 50 1 CDGF O=NN(CCSCCO)C(=O)NC1CCCCC1 5133636 SMTGXYVFVDTFMB-UHFFFAOYSA-N 275.374 1.738 50 1 CDGF C[N+](C)(CI)CCCC(=O)O 169309002 SHYZRFHBQHEVNR-UHFFFAOYSA-O 272.106 1.320 50 1 CDGF O=[N+]([O-])O[C@H]1CC[C@@H](Br)[C@H]2CC[C@H]1O2 101271026 KLUZIRRRZFQGPA-XUTVFYLZSA-N 266.091 1.668 50 1 CDGF CO/C(C=O)=C/C(=C\C=C(/C=C/C=O)OC)OC 238789473 ZENJQNWOHJRSIM-UJFWWGFZSA-N 252.266 1.531 50 1 CDGF COC(=O)[C@H](Cl)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587370953 CAEBRYNBIOSQEF-GHMZBOCLSA-N 283.711 1.691 50 1 CDGF O=NN(CCCl)C(=O)NC1(C(=O)O)CCCC1 5064896 PZYCNECINVSABG-UHFFFAOYSA-N 263.681 1.316 50 1 CDGF C=C1C(=O)OC[C@@H]1[C@@H](O)/C=C(\C)CC/C=C(\C)C=O 13366375 BUPZOQKWCKBWCY-WHGATNDHSA-N 264.321 1.948 50 1 CDGF biogenic CO/C(C=O)=C\C(=C\C=C(\C=C\C=O)OC)OC 238749080 ZENJQNWOHJRSIM-WJVOXFLQSA-N 252.266 1.531 50 1 CDGF COC(=O)Cc1cccc(NC(=O)NCCCl)c1 29064047 CESJUYARGZEUCS-UHFFFAOYSA-N 270.716 1.762 50 1 CDGF O=[P@]1(N(CCCl)CCCl)OC[C@H]2C[N@]21 1857626783 PFIMHPQALJRFES-OVAUKMOZSA-N 259.073 1.589 50 1 CDGF O=C(NN/C=C1\C=NN=C1c1ccccc1)c1ccco1 13122869 AKJXJVLKMZVROL-ZRDIBKRKSA-N 280.287 1.887 50 3 CDGF COC(=O)/C(C#N)=C1\NC(=O)C[C@H](c2ccccc2)[C@@H]1C#N 17253720 ROOZMSDNCRRZJK-PNZORISLSA-N 295.298 1.381 50 1 CDGF O=c1nc2c(nc3ccccc13)N(O)C[C@H](Cl)C2 169693383 RHPCSDWEECHHHP-SSDOTTSWSA-N 263.684 1.349 50 1 CDGF CC1(C)C=CC(=O)[C@@]2(C)OO[C@@H]3C[C@]12CC[C@]3(O)CO 84620109 NELFNNHUMIOVCO-REBRKWNGSA-N 282.336 1.134 50 1 CDGF O=C(O)CCCCCC(=O)N/N=C/c1ccoc1 95808668 MZOHIJAWSPCYCC-MDWZMJQESA-N 252.270 1.765 50 1 CDGF O[C@@H]1C[C@@H]2[C@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F 100114809 USSVIHRJYFGQCJ-SQOUGZDYSA-N 283.599 1.810 50 1 CDGF O=C(CN1C(=O)CCC1=O)NNc1ccc2ccccc2c1 1022601 ZHENHVWOBHIWTC-UHFFFAOYSA-N 297.314 1.432 50 3 CDGF O=[P@@]1(c2ccccc2)NC[C@@H](Br)CO1 105264427 PROPPBUGOOTKQN-XLKFXECMSA-N 276.070 1.888 50 1 CDGF O=C(NCc1cccnc1)NNC(=O)Nc1ccccc1 28948550 JLHLIUBOSWKDCO-UHFFFAOYSA-N 285.307 1.618 50 1 CDGF C[C@@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@@H]4CC[C@@H]1[C@]23OO4 169339884 WXFFNXIOIMLRPI-KPTLDLBVSA-N 254.282 1.759 50 1 CDGF O=C(NNC(=S)c1ccc(O)cc1O)c1ccncc1 103194642 ZXWXBFDWJYLHPS-UHFFFAOYSA-N 289.316 1.103 50 1 CDGF CCOC(=O)[C@@H](Cl)c1ccc2c(O)nc(O)nc2n1 587367545 YETLFZBYZXEFAK-ZETCQYMHSA-N 283.671 1.279 50 1 CDGF CS(=O)(=O)c1ccc2nc(CBr)[nH]c2c1 586972150 IOAJNDZWDDCNEH-UHFFFAOYSA-N 289.154 1.861 50 1 CDGF C[C@@]1(O)[C@H]2[C@H]3C[C@H]4[C@@H]2[C@]2(O)[C@@H](Br)[C@H]4[C@@H]3[C@@H]12 195452388 QPWVLPJYSXVTHC-OVNBGVDDSA-N 271.154 1.004 50 1 CDGF C[C@@H]1CC[C@H]2CC(=O)O[C@H]3O[C@@H]4CC[C@@H]1[C@@]23OO4 100861977 WXFFNXIOIMLRPI-PAIBGLIBSA-N 254.282 1.759 50 1 CDGF CN1N=C(c2ccc(NC(=O)CCl)cc2)CCC1=O 27889087 YHCGKVZPTZFYKL-UHFFFAOYSA-N 279.727 1.820 50 1 CDGF C[C@@H]1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)CC[C@H]21 2356522978 BECWIFDDQFURDK-LEWSCRJBSA-N 264.321 1.782 50 1 CDGF C[C@@H]1C(=O)O[C@@H]2[C@H]3[C@](C)(OO)C=CC(=O)[C@]3(C)CC[C@H]12 238768608 GPWOVUKAMABICF-COGJZFJHSA-N 280.320 1.968 50 1 CDGF C/C=C(\CO)C(=O)O[C@@H]1C=C(C=O)C(C)(C)C=C1C 238777881 SLBKZWFCXYMLKC-HQIZRNBFSA-N 264.321 1.948 50 1 CDGF COC(=O)[C@H]1CC[C@H](NC(=O)N(CCCl)N=O)CC1 103008010 YSVWGWBSXUMUGW-DTORHVGOSA-N 291.735 1.650 50 1 CDGF CC#CC#CC=C1O[C@]2(CCCCO2)[C@H](O)[C@H]1Cl 2356638454 DMMBZMGXTNBDKO-BFHYXJOUSA-N 266.724 1.792 50 1 CDGF O=NN(CCF)C(=O)N[C@H]1CC[C@H](C(=O)O)CC1 101200235 YTWIKXYJTKQLDW-OCAPTIKFSA-N 261.253 1.292 50 1 CDGF CCOC1=C/C(=C/NNC(=O)C2CCCC2)C=CC1=O 15934202 NPKCQCVQOSRAAD-ZHACJKMWSA-N 276.336 1.741 50 3 CDGF C[C@@H]1CC(c2ccc(NC(=O)CCl)cc2)=NNC1=O 27889074 KNJUQYDUBQMVBS-MRVPVSSYSA-N 279.727 1.724 50 1 CDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccccc2O)c1 95808789 BLKSRHOAEKISLQ-CXUHLZMHSA-N 299.286 1.275 50 1 CDGF COC(=O)C1=C(C)C[C@@H]2[C@@H]1C=C(C=O)[C@]1(C=O)C[C@]21C 2356314426 JZRNUVGRXDCPFM-UAXWRAGISA-N 274.316 1.846 50 1 CDGF CC=C(Cl)C1=CC(=O)[C@H](Cl)[C@]1(O)C(=O)OC 2356706922 AQUWOLOJGKVYPK-WPRPVWTQSA-N 265.092 1.150 50 1 CDGF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)OC(=O)C3=CC[C@@H]12 44418348 IHYRQBZEYBEIMC-ZVXAKGHKSA-N 264.321 1.820 50 1 CDGF N#CC1=C(N)N2C(=O)CSC2=C(C#N)[C@@H]1c1ccccc1 45284113 KMXRVSACEPQBFU-CYBMUJFWSA-N 294.339 1.788 50 1 CDGF O=C(N/N=C/c1ccco1)c1snnc1C(F)(F)F 103183182 LLNSITDIEOHSJM-YIXHJXPBSA-N 290.226 1.914 50 1 CDGF C[C@H]1CC(c2ccc(NC(=O)CCl)cc2)=NNC1=O 27889080 KNJUQYDUBQMVBS-QMMMGPOBSA-N 279.727 1.724 50 1 CDGF CCn1cc(C(=O)NN)c(=O)c2cc(F)c(Cl)cc21 96911408 XLIKKMMRZFLKPV-UHFFFAOYSA-N 283.690 1.417 50 1 CDGF O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cccnc1 13119938 KFQYDHVVCXUQTM-QPEQYQDCSA-N 276.277 1.815 50 1 CDGF CC1(C)C=C2[C@H](O)C(C)(C)C(=O)C(C)(C)[C@@]2(O)OO1 238788530 MKPFXICTVKHFPB-XPTSAGLGSA-N 270.325 1.338 50 1 CDGF O=C(N/N=C/c1cc(O)cc(O)c1)c1cccnc1 1772628580 NNEWWDLLPMKQRY-VIZOYTHASA-N 257.249 1.257 50 1 CDGF C=C1[C@@H]2CC=C(C=O)[C@](O)(C=O)[C@]2(C)CC[C@]1(C)O 2356571362 PCQFMKXFLBIDDB-LJISPDSOSA-N 264.321 1.169 50 1 CDGF CC=C(Cl)C1=CC(=O)[C@H](Cl)[C@@]1(O)C(=O)OC 2356706921 AQUWOLOJGKVYPK-WCBMZHEXSA-N 265.092 1.150 50 1 CDGF C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C=O)=C/C[C@@H]1O 238772685 KVDCMKYALKIZID-DOGNWQSSSA-N 264.321 1.781 50 1 CDGF Cc1ccc(/C=C(/C#N)c2nc3c(O)nc(=N)[nH]c3[nH]2)cc1 587187618 JMQHASANAZGBSN-POHAHGRESA-N 292.302 1.844 50 1 CDGF O=C(N/N=C/c1cc(F)ccc1O)c1ccccn1 95809724 IJBGFDWZIIWWQZ-LZYBPNLTSA-N 259.240 1.690 50 1 CDGF CC1=C(CO)[C@H](c2ccc(C#N)cc2)C(C#N)=C(N)O1 140547084 ZYIIZBPYWYHEEZ-CQSZACIVSA-N 267.288 1.632 50 1 CDGF O=C(CCCCCC(=O)N/N=C/c1ccco1)NO 95808294 RMJVYLCKMMLHQY-UKTHLTGXSA-N 267.285 1.186 50 1 CDGF CC(C)CC(=O)N/N=C1\CC2(CCN(C)CC2)O[C@@H]1C 26508608 LLHGEZSLVMZTSS-SIOXIVGBSA-N 281.400 1.778 50 1 CDGF COC(=O)NN(CCC#N)c1nc2ccccc2o1 29415481 OMQJGEISNWZZQD-UHFFFAOYSA-N 260.253 1.819 50 1 CDGF O=C(N/N=C/[C@@H]1C[C@H](CO)[C@@H]2CCC[C@H]12)c1ccncc1 1857594508 DUUYVMRGJUSQNU-FDWAFBHASA-N 287.363 1.842 50 1 CDGF C=C1C(=O)O[C@@H]2C3=C(C)[C@H](OO)C[C@H]3[C@](C)(O)CC[C@H]12 238743052 HVRBDAXHRMIPTA-LAGLMQNZSA-N 280.320 1.824 50 1 CDGF Oc1nc(S)nc2[nH]c(CBr)nc12 586972142 HZXXUMRXUPUBJG-UHFFFAOYSA-N 261.104 1.242 50 1 CDGF O=C1C=CC(Cl)=C/C1=C\NNC(=O)c1ccncc1 13130778 VTPLSECPUAANKR-CSKARUKUSA-N 275.695 1.462 50 3 CDGF Cc1nc(-c2ccc(NC(=O)CCl)cn2)[nH]c(=O)c1C 64511925 AGKSGGKPXNNQAV-UHFFFAOYSA-N 292.726 1.626 50 1 CDGF C[C@H](C[C@@H]1NC(=O)C(C)(C)[C@@H]1O)C(Cl)Cl 238742654 LAJOJYACHKZCLJ-DSYKOEDSSA-N 254.157 1.702 50 1 CDGF NNC(=O)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1 587967005 JRXWCYUGLKSAHL-IQJOONFLSA-N 268.320 1.846 50 1 CDGF NC(=O)[C@@H](Cc1ccccc1)NC(=O)N(CCCl)N=O 27902495 OESUYPXHRYHUFO-SNVBAGLBSA-N 298.730 1.015 50 1 CDGF Cc1cc(N)c2c(c1)C(=O)C[C@@H](/C(C#N)=C/N(C)C)O2 587386875 MLUCGWJAZZWSIJ-PLWJUESGSA-N 271.320 1.880 50 1 CDGF O=C[C@H](Br)[C@@H]1NCCc2nc3ccccn3c21 962984933 OPJPNUOKEFHFST-KWQFWETISA-N 294.152 1.484 50 1 CDGF Cc1nccc2[nH]c(CCNC(=O)CBr)nc12 586971749 YAPQSNQMWLJVEN-UHFFFAOYSA-N 297.156 1.320 50 1 CDGF O=C(N/N=C\c1ccccn1)c1cccc([N+](=O)[O-])c1 13112127 BDIPDGBKQLKZNG-DHDCSXOGSA-N 270.248 1.754 50 1 CDGF Cc1cc(=O)nc(NN2[C@@H](c3ccco3)C(=O)[C@H]2Cl)[nH]1 17219009 PRHJRFDYVPGIPI-ONGXEEELSA-N 294.698 1.189 50 1 CDGF CNC(=O)NC(=O)c1cccc(NC(=O)[C@@H](C)Cl)c1 40846242 CLQJXEKTELRSOR-SSDOTTSWSA-N 283.715 1.322 50 1 CDGF O=C(N/N=C1\C=CCO1)c1ccc(N2CCOCC2)cc1 45285265 PQDDVCJPJVSFFL-JQIJEIRASA-N 287.319 1.153 50 1 CDGF CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1CCl 587366663 OSVDIOYEGJKNLO-UHFFFAOYSA-N 297.698 1.280 50 1 CDGF COc1cccc(N/C=C(\C#N)C(=O)NC(C)=O)c1 5137722 CAAHRCOQMBDXCF-CSKARUKUSA-N 259.265 1.177 50 1 CDGF COc1ccc(C(=O)NC(N)=O)cc1NC(=O)[C@@H](C)Cl 40954474 KKYZEQYECGLOCF-ZCFIWIBFSA-N 299.714 1.070 50 1 CDGF CC(C)[C@@H]1[C@H](O)C[C@]2(C)[C@@H](O)CCC(C=O)=C[C@H]12 2356617904 WXEZEXZEIAKUHP-MRLBHPIUSA-N 252.354 1.926 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](OC)[C@@H](O)[C@H]12 2356741120 LLBLIKFCCYKNDS-KBXIAJHMSA-N 292.331 1.326 50 1 CDGF CCCCC(=O)N/N=C1\CC2(CCN(C)CC2)O[C@H]1C 26508622 RBMJMYCPHKNCEM-UJUPCEQOSA-N 281.400 1.922 50 1 CDGF C[C@H]1c2c(O)cc(=O)c(=O)[nH]c2C[C@H](Cl)[C@H]1Cl 3952516 FQKKGPBRZZWBQU-HGRQIUPRSA-N 276.119 1.315 50 1 CDGF C[C@]12CC[C@H]3CCC[C@H]4CC(=O)O[C@@H](O1)[C@@]43OO2 195241450 NGQPRIKIGQHDJB-RDIPFHLNSA-N 254.282 1.903 50 1 CDGF C/C(=N/NC(=O)c1ccc(-n2cccc2)cc1)C(N)=O 1772571300 LYRWGRBRDLBRSB-YBEGLDIGSA-N 270.292 1.068 50 1 CDGF COc1c(OC)c(OC)c2c(c1OC)C(=O)OC2=O 201525205 BKTNIMAUOWNQSH-UHFFFAOYSA-N 268.221 1.032 50 1 CDGF CC1(C)CC[C@H](O)[C@]2(C)OO[C@H]3C[C@@]12CC[C@H]3O 2356722390 GEWREVZHQQLGGO-BDWDCIJZSA-N 256.342 1.788 50 1 CDGF O=C(CCCCC(=O)N/N=C/C1=CCCCC1)NO 95809778 LXMVUPJBBWPYMF-GXDHUFHOSA-N 267.329 1.655 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)N[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4 195281945 LSHOKYZGSIIBMK-LNLZNUJUSA-N 281.352 1.968 50 1 CDGF O=C(CCl)N1CCC[C@](O)(c2ccccc2)C1=O 26182384 AMQUINQWIJIOHM-ZDUSSCGKSA-N 267.712 1.262 50 1 CDGF CCCC(=O)N/N=C1\CC2(CCN(C)CC2)O[C@@H]1C 26502087 NWOLLVODPMIBDP-UAKDJOGKSA-N 267.373 1.532 50 1 CDGF CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@@]12CC[C@H]3O 2356473808 QYJVCFQEMCWLHS-OAACRXHESA-N 254.326 1.996 50 1 CDGF Cc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)o1 95809042 XMCSNAFAPHKVDI-NTEUORMPSA-N 281.312 1.494 50 1 CDGF ClC1=C(N=C2N=c3ccccc3=N2)SSN1 59201428 ZYABFQJJWKRXET-UHFFFAOYSA-N 268.754 1.560 50 1 CDGF C[C@H](Cl)C(=O)Nc1ccc2c(c1)C[C@H]1CC(=O)NN=C21 26273681 JOZWIAGRGLYPDK-CBAPKCEASA-N 291.738 1.649 50 1 CDGF O=C1C[C@H]2O[C@H]([C@@H](Cl)c3ccccc3)[C@H](O)[C@H]2O1 169664661 GRESNSMXFFGBSM-YBPUZQHNSA-N 268.696 1.410 50 1 CDGF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)(OO1)[C@@H]23 2356719771 HUXBJEGFQKYIMS-NDZDHQGESA-N 280.320 1.354 50 1 CDGF C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C=C(C)CC[C@@H]1OO 2356768585 SUOIJKKBQZQUME-XDQVBPFNSA-N 280.320 1.990 50 1 CDGF CCOC(=O)[C@@](C#N)(CC(C)=O)OOC(C)(C)C 95557004 MRVITILYJJVUBX-LBPRGKRZSA-N 257.286 1.538 50 1 CDGF O=C(CBr)Oc1ccccc1C(=O)O 6095206 XZDQOJMDSZULKV-UHFFFAOYSA-N 259.055 1.685 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2ccc(C(=O)O)cc2[nH]1 587009413 DSWSBDRZFGRJHB-UHFFFAOYSA-N 295.726 1.851 50 1 CDGF N/C(CSS(=O)(=O)O)=N\[C@H]1C[C@H]2CC[C@@H]1C2 31723362 MTXZZJCYHSYXTB-RNJXMRFFSA-N 264.372 1.068 50 1 CDGF CC12OOC(C)(OO1)C2CCC(=O)N1CCCCC1 95556658 GAJVXFMPEPVADM-UHFFFAOYSA-N 271.313 1.751 50 1 CDGF CS(=O)(=O)c1ccc(N2C[C@@H](CCl)OC2=O)cc1 11524453 UKCBWRGPXGMDDG-SECBINFHSA-N 289.740 1.654 50 1 CDGF NNC(=O)c1ccc2c(c1)NC1=CCCCCN1C2=O 957743271 QHJPQRPDISGPRI-UHFFFAOYSA-N 272.308 1.183 50 1 CDGF Cn1c(=O)c2ccccc2c(=O)n1CCCBr 169350373 JZMWQBVBZVTXCE-UHFFFAOYSA-N 297.152 1.485 50 1 CDGF NNC(=O)[C@H](C(=O)OCc1ccccc1)c1ccccc1 36379016 DMBMLVJDEPZBBG-CQSZACIVSA-N 284.315 1.504 50 1 CDGF CC1(C)C(=O)C=C[C@]2(C)OO[C@@H](C=CCO)C[C@@H]12 2356638482 FTRYHQLUJYRABP-MJVIPROJSA-N 252.310 1.795 50 1 CDGF CN[P@](=O)(OCCC=O)N(CCCl)CCCl 100789329 XAHLHDPPBAEDOM-INIZCTEOSA-N 291.115 1.699 50 1 CDGF O=C(N/N=C/Nc1ccc(O)cc1)c1ccncc1 73139736 BUFUOTUXSDLJQG-UHFFFAOYSA-N 256.265 1.572 50 1 CDGF NC(=S)NNC(=O)c1ccc(C(=O)c2ccccc2)cc1 73222344 GXTXVZQIVMRDAN-UHFFFAOYSA-N 299.355 1.396 50 1 CDGF O=C(NCCCl)Nc1ccc(N2CCOCC2)cc1 40918906 AABFCGULGVSWJE-UHFFFAOYSA-N 283.759 1.884 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)CC(=C)[C@]3(OO)C[C@H]12 199544615 JWOOWPXMOCPZQR-PGKPSXLWSA-N 280.320 1.824 50 1 CDGF CCOc1cc(C(=O)NNC(N)=O)nc2ccc(F)cc12 29545846 HDHTXQCRYKHSIM-UHFFFAOYSA-N 292.270 1.086 50 1 CDGF N[C@H](CCSSCCCC(=O)O)C(=O)O 44386674 XZACIVSGBCPJDZ-ZCFIWIBFSA-N 253.345 1.035 50 1 CDGF C/C1=C\[C@@H](O)[C@H]2[C@@H](C/C(C=O)=C\CC1)OC(=O)[C@@H]2C 137028827 LIJQWAJRNJAWDC-OEZIKDBUSA-N 264.321 1.781 50 1 CDGF CCCCNC(=O)c1onc(CCl)c1C(=O)OC 8691312 RVIQBCUXRRYYDL-UHFFFAOYSA-N 274.704 1.730 50 3 CDGF C[C@@H](CCl)n1c(=O)c2ccccc2n1S(C)(=O)=O 95600126 PWVCMLQAIRKDLN-QMMMGPOBSA-N 288.756 1.411 50 3 CDGF C[C@]1(c2cccs2)NC(=O)N(C(=O)CCl)C1=O 169314996 WUGMCFDMILHHCK-SNVBAGLBSA-N 272.713 1.281 50 1 CDGF CC(C)C[C@H](NC(=O)CCc1ccccc1)B(O)O 195508127 YOBVOZZROFMEJG-ZDUSSCGKSA-N 263.146 1.162 50 1 CDGF Oc1nc(S)nc2[nH]c(/C=C/CBr)nc12 586974783 ZRXGXEUNOVFZDJ-OWOJBTEDSA-N 287.142 1.755 50 1 CDGF CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl 1857541638 LXLFLPRRVVAAME-UHFFFAOYSA-N 297.163 1.425 50 1 CDGF N#Cc1cccc(/C=N/NC(=O)c2ccncc2)c1 10302979 HLXSOCQPIOWIPS-LICLKQGHSA-N 250.261 1.717 50 1 CDGF CC(=O)OC[C@H]1CC[C@H](NC(=O)N(CCF)N=O)CC1 299848395 DSAIPBQRUPSXOR-XYPYZODXSA-N 289.307 1.771 50 1 CDGF CCOc1cc2c(cc1O)C[C@@H]1C(N)=C(C#N)C(N)=C[C@H]1O2 101033676 GRLRWUYUMUSJFS-LKFCYVNXSA-N 299.330 1.303 50 1 CDGF CC1=NN(CC(=O)N/N=C/c2ccc(C)cc2)C(=O)CC1 103220240 VHZPNNHISSKSSB-CXUHLZMHSA-N 286.335 1.443 50 1 CDGF CCCCCNC(=O)NNC(=O)c1ccncc1 43629833 ZEIAYOWVBHWWMJ-UHFFFAOYSA-N 250.302 1.216 50 1 CDGF Oc1nc(O)c2cc3c(nc2n1)CC[C@H](Br)C3 587366445 NGANWPVOTOUXPT-LURJTMIESA-N 296.124 1.688 50 1 CDGF NNC(=O)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895777 YGKIIVDYJBERHG-UHFFFAOYSA-N 282.303 1.326 50 1 CDGF CCCSC(=S)NNC(=O)c1ccncc1 169336949 BXULMKJRSIHDJL-UHFFFAOYSA-N 255.368 1.744 50 1 CDGF CCOC(=O)/C(C#N)=C1/C=C(C)N/C(=C2/C=CC=CC2=O)N1 104034862 CUUIPMOLNLUUTL-YABTVZGTSA-N 297.314 1.330 50 3 CDGF C=CCC1=C[C@]23C[C@H](C(C)(C)O)O[C@@]2(CC1=O)OO3 2356486205 IWYBQNYTWANHQT-XBFCOCLRSA-N 266.293 1.418 50 1 CDGF C=C1[C@H](O)[C@@H](O)CC(C)(C)[C@@]12CC=C(C=O)CC2 2356550058 BAMRASWZSGKHNY-KCQAQPDRSA-N 250.338 1.990 50 1 CDGF CN(C)CCSSCCNC(=O)c1cnc[nH]1 618010417 WXSOMEWXDJVVLY-UHFFFAOYSA-N 274.415 1.083 50 1 CDGF NCCSSCCCNC(=O)c1ccncc1F 618007785 QBFSWSQHNIIBOH-UHFFFAOYSA-N 289.401 1.681 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cccc(C(N)=O)c2[nH]1 587009463 GUAYNAAIPWXSKI-UHFFFAOYSA-N 294.742 1.252 50 1 CDGF C/C(C=O)=C\CC[C@@H](C)C/C=C/C(=O)NC[C@H](N)CCO 45495558 XDMPEVRJWNVSEC-UBLUWQQVSA-N 296.411 1.320 50 1 CDGF O=C(N/N=C/[c-]1cc([N+](=O)[O-])ccc1=O)Nc1ccccc1 169691912 FGHPVNOVSREWTN-OQLLNIDSSA-N 299.266 1.830 50 1 CDGF CC1=C(CCCl)C(=O)N2[C@@H]3CC(=O)CC[C@@H]3[C@H](O)[C@@H]12 64624550 LSKWKCUUZBBJFE-LOWDOPEQSA-N 283.755 1.255 50 1 CDGF in-vitro Oc1nc(O)c2ccc(CCCCCl)nc2n1 587368278 FSUXVFPBLIDYFR-UHFFFAOYSA-N 253.689 1.998 50 1 CDGF COc1cc(O)c2c(=O)oc(C[C@@H](Cl)CO)cc2c1 1857630987 COKWDGVEHMRWDE-MRVPVSSYSA-N 284.695 1.649 50 1 CDGF COc1cc(O)c2c(=O)oc(C[C@H](Cl)CO)cc2c1 2356337794 COKWDGVEHMRWDE-QMMMGPOBSA-N 284.695 1.649 50 1 CDGF N#C[C@H](C(=O)O)[C@H]1C(=O)N(CCCl)c2ccc(F)cc21 100947772 VIAHQDYTSXHVMJ-ONGXEEELSA-N 296.685 1.719 50 1 CDGF O=C1C=CC=C/C1=C\NNC(=O)c1cccc([N+](=O)[O-])c1 34206029 ROBOZFWJQZAYOA-PKNBQFBNSA-N 285.259 1.408 50 3 CDGF Oc1nc(O)c2cc3c(nc2n1)[C@H](Br)CC3 587365055 AGEFSIQCIGRMTI-ZCFIWIBFSA-N 282.097 1.818 50 1 CDGF COC1=CC(=O)C=CC1=NNC(=O)Cc1ccccc1 2356403699 RVUBDWIQXQBPBE-UHFFFAOYSA-N 270.288 1.371 50 1 CDGF NNC(=O)[C@@H](C(=O)OCc1ccccc1)c1ccccc1 36379015 DMBMLVJDEPZBBG-AWEZNQCLSA-N 284.315 1.504 50 1 CDGF COc1ccc(N/C=N/NC(=O)c2ccncc2)cc1 73139738 JEIGFHHJSKGGNR-UHFFFAOYSA-N 270.292 1.875 50 1 CDGF CC1=C2[C@@H]3O[C@@H]3/C(C=O)=C\CC/C(C)=C/[C@H]2OC1=O 238744671 WTGAMNXTRLYTRJ-FEIQSMDQSA-N 260.289 1.861 50 1 CDGF O=C1C=C[C@]2(O1)O[C@H](c1ccccc1)[C@@H](O)[C@@H]2Cl 653735687 UIGZKCGIKQGGDZ-NDBYEHHHSA-N 266.680 1.536 50 1 CDGF O=C(O)C(C(=O)O)[P@@](=S)(S)c1ccccc1 1623800 LVKSDHTUSFOSOK-UHFFFAOYSA-N 276.275 1.174 50 1 CDGF in-vitro CC1(C)CC2=C(C=O)[C@@]34C[C@]3(C[C@@H]2C1)C(=O)O[C@@H]4O 84688542 ALQBGFIXBVZYPH-SVKVFRCMSA-N 262.305 1.574 50 1 CDGF C=C(C)[C@@H](Cc1c(O)cc(O)c(C(=O)OC)c1O)OO 238781465 ZRQWQRWXWWSVQH-SNVBAGLBSA-N 284.264 1.567 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ncncn1 1857616939 PAUVHHXRUHBSLQ-UNXLUWIOSA-N 285.219 1.255 50 1 CDGF O=C(O)c1cccc(/C=N/NC(=O)c2ccccn2)c1 95808850 BABHJJPZBKQTJC-CXUHLZMHSA-N 269.260 1.544 50 1 CDGF Cc1nnsc1C(=O)NNC(=S)Nc1ccccc1 73140547 QNTQHIGZROYIQD-UHFFFAOYSA-N 293.377 1.478 50 1 CDGF O=C1OC(=O)[C@H]2[C@H]3O[C@@H](C[C@@H]3COC3CCCCC3)[C@H]12 195043468 PLCREQBMJIJQDK-QLDMKTHXSA-N 280.320 1.439 50 1 CDGF C=C1C(=O)O[C@H]2C[C@](C)(OO)C3=CC[C@@](C)(O)[C@@H]3C[C@H]12 238760448 LTPWXJPRGRSAIO-DJOIZQNCSA-N 280.320 1.824 50 1 CDGF O=[P@@]1(N(CCCl)CCCl)OC[C@@H]2C[N@@]21 1857742791 PFIMHPQALJRFES-IVKINCQKSA-N 259.073 1.589 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H](OO)C(=C)C[C@H](O)[C@H]12 2356675352 SIULCJIZNUNMIG-DGAVXFQQSA-N 280.320 1.990 50 1 CDGF COC(=O)C(=O)[C@@H](Cl)[C@]1(C)NCCc2c(C)ccnc21 963082200 ASTKQTHNBLISQK-RISCZKNCSA-N 296.754 1.100 50 1 CDGF CC[C@H]1c2c(O)cc(=O)c(=O)[nH]c2C[C@H](Cl)[C@H]1Cl 3952517 PBSUDJYMQMKKKP-BVMVBECYSA-N 290.146 1.705 50 1 CDGF CC#CC#CC#CC#CC=C[C@@H](Cl)COC(C)=O 2356451204 VVHDHSHPYVYIFL-OAHLLOKOSA-N 258.704 1.747 50 1 CDGF Cc1ccc(C(=O)N/N=C/c2cccc[n+]2[O-])cc1 169345310 XAXNNHFGFCQYDV-XNTDXEJSSA-N 255.277 1.392 50 1 CDGF C[C@@H]1CC[C@H]2[C@@]3(CO3)C(=O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 100858464 YRHDWSONYNOKDK-LWOZCCLASA-N 296.319 1.528 50 1 CDGF Sc1nc(S)c2nc(CBr)[nH]c2n1 586972367 OEVLXPJLKSKZQU-UHFFFAOYSA-N 277.172 1.825 50 1 CDGF COC1=COC(C=O)=C[C@]12c1c(N)ccc3c1CCN2C3 962951390 GVIZBLHHRHHMFK-MRXNPFEDSA-N 284.315 1.437 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@@]1(OO)CC=C(C)[C@H]21 2356446309 DWMSVEWNVCVBJO-OKWIKPQFSA-N 278.304 1.600 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)[C@H](O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 100860992 BWDWMLPIQXEDCE-DHBWEXANSA-N 298.335 1.320 50 1 CDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccoc2)c1 95809313 KXBIUBGVZSKJEH-VGOFMYFVSA-N 273.248 1.163 50 1 CDGF N=c1[nH]cc2nc(/C=C/CBr)nc-2[nH]1 586972831 CJDPCOSRABGHDJ-OWOJBTEDSA-N 254.091 1.125 50 1 CDGF COc1cc(/C=C(\C#N)C(=N)C(C#N)C#N)cc(O)c1O 169685025 PRINOBSDVUFWNK-HKYFLQTGSA-N 282.259 1.697 50 1 CDGF CCOC(=O)c1cc([C@H]2OC[C@@H](N)[C@@H]2Cl)oc1C 28895665 LYNWDTVOBXZCCH-DVVUODLYSA-N 273.716 1.771 50 1 CDGF Oc1nc(O)c2cc3c(nc2n1)[C@@H](Br)CC3 587365054 AGEFSIQCIGRMTI-LURJTMIESA-N 282.097 1.818 50 1 CDGF COC(=O)NCCSSCCNC(=O)OC 14679196 QIZMTUIOULZKTJ-UHFFFAOYSA-N 268.360 1.080 50 1 CDGF O=C(O)CCCCCCC(=O)N/N=C/c1ccc(CO)o1 95808438 XVMYBILMFHGCPE-OQLLNIDSSA-N 296.323 1.647 50 1 CDGF O=[P@@]1(N(CCCl)CCCl)OC[C@@H]2C[N@]21 1857742792 PFIMHPQALJRFES-OXSLBIJZSA-N 259.073 1.589 50 1 CDGF Cc1ccccc1OCC(=O)N/N=C\c1ccccn1 13113446 NMOVELUNTQSILU-YVLHZVERSA-N 269.304 1.919 50 1 CDGF C/C(NNC(=O)CN1CCCCC1)=C1/C=CC=CC1=O 104004638 QSXNDFXHGNDHFU-OUKQBFOZSA-N 275.352 1.062 50 3 CDGF CCCCC(=O)N/N=C1\CC2(CCN(C)CC2)O[C@@H]1C 26508618 RBMJMYCPHKNCEM-SIOXIVGBSA-N 281.400 1.922 50 1 CDGF CCOC(=O)Cc1ccc2nc([C@H](N)CCl)[nH]c2c1 587009868 CFXDQMPYDGOEAM-SECBINFHSA-N 281.743 1.907 50 1 CDGF O=NN(CCCl)C(=O)NCC1=C[N+](=O)CC=C1 169340169 QQZHAGVASMZCTC-UHFFFAOYSA-O 259.673 1.151 50 3 CDGF CCOC(=O)c1ccc(/N=N/N(C)C(=O)[C@H](C)N)cc1 1860774 RAYHVYBBWUAVSG-FZQCLQRZSA-N 278.312 1.668 50 1 CDGF C[C@@H]1C(=O)O[C@H]2C=C(CO)CCC=C(C=O)CC[C@H]12 2356522977 BECWIFDDQFURDK-GDLCADMTSA-N 264.321 1.782 50 1 CDGF O=C1C=C[C@@]2(O1)O[C@H](c1ccccc1)[C@@H](O)[C@H]2Cl 653735685 UIGZKCGIKQGGDZ-FDYHWXHSSA-N 266.680 1.536 50 1 CDGF O=C(NCCO)c1ccc(CCl)c([N+](=O)[O-])c1 72125776 FUIAQFLBIKSDIA-UHFFFAOYSA-N 258.661 1.056 50 1 CDGF biogenic CC1=NN(CC(=O)N/N=C/c2cccs2)C(=O)CC1 103220054 XAJJIJZSIYNERM-NTUHNPAUSA-N 278.337 1.197 50 1 CDGF CCC1=C(C)/C(=C2/C=CC(=O)C(OC)=C2)C(C#N)=C(N)N1 34209445 CNKUFSGUSCSREL-XNTDXEJSSA-N 283.331 1.933 50 3 CDGF CN1C(=O)c2cccc(CBr)c2C1=O 72110415 CJOGYCXBOPEHRL-UHFFFAOYSA-N 254.083 1.807 50 1 CDGF O=C(CSc1ccccc1)NN/C=C1\C=CC=CC1=O 13130242 JJKIWVGNAKNCJA-ZRDIBKRKSA-N 286.356 1.979 50 3 CDGF O=[N+]([O-])O[C@H]1CC[C@@H](Br)[C@@H]2CC[C@@H]1O2 169721941 KLUZIRRRZFQGPA-KVPKETBZSA-N 266.091 1.668 50 1 CDGF O=C(N=c1cc[nH]cc1)NCCCCN=C=S 1857618970 ZOTYZUHSVWHLJF-UHFFFAOYSA-N 250.327 1.508 50 1 CDGF C=C1C(=O)O[C@@H]2CC(C=O)=CCCC(C)=C[C@@H](O)[C@H]12 253697026 AIWBJIOCQDWGGI-MCIONIFRSA-N 262.305 1.701 50 1 CDGF CN(C)c1nc(N)nc(/C(C#N)=C/[C@@H]2C[C@@H]3C=C[C@@H]2C3)n1 136441253 WYFBVYZBLOGOFH-OSUCWDBHSA-N 282.351 1.639 50 1 CDGF NNC(=O)c1ccc2nc(CCOCC3CC3)[nH]c2c1 587783364 PXRKUYPHYCPPNC-UHFFFAOYSA-N 274.324 1.136 50 1 CDGF O[C@@H]1C[C@H]2[C@@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F 19848286 USSVIHRJYFGQCJ-NRXMZTRTSA-N 283.599 1.810 50 1 CDGF COC(=O)/C(C#N)=C(\N)c1c(C)c2ccccc2oc1=N 102945112 KANALKIZNRIAQK-OVPUCLHSSA-N 283.287 1.587 50 1 CDGF Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1 40827742 BOCWYJZOBMKKDU-CXUHLZMHSA-N 296.286 1.534 50 1 CDGF C[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@@](C)(O)CC[C@@H]1[C@@]24OO3 49709862 NDTILUQZGMBGPA-JLPLLFGXSA-N 298.335 1.510 50 1 CDGF COCc1[nH]nc2c1[C@]1(CCS[C@H]1C)C(C#N)=C(N)O2 4167142 VWOIAGHQCPWYQQ-CPFSXVBKSA-N 292.364 1.406 50 1 CDGF O=C1OC(=O)c2cc(-c3nc4cccnc4[nH]3)ccc21 586906773 QQSZRASEVUVRBI-UHFFFAOYSA-N 265.228 1.936 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CCC(=C)[C@]3(OO)C[C@H]12 238731770 BQOHWXIYPOOARZ-MYYUVRNCSA-N 280.320 1.824 50 1 CDGF CN(C)CCSSCCNC(=O)c1cn(C)cn1 618009896 MPLYFPNOFFRQRG-UHFFFAOYSA-N 288.442 1.093 50 1 CDGF NCCOC(=O)c1cc2cc(CCl)ccc2oc1=O 40556778 ONHZPOSHFQHQKU-UHFFFAOYSA-N 281.695 1.647 50 1 CDGF CC(=O)N(C)CC[S@](=O)CCCCN=C=S 1857597673 XMCLUDWVNRAUGQ-MRXNPFEDSA-N 262.400 1.096 50 1 CDGF C[C@@]12CC[C@H]3CCC[C@H]4CC(=O)O[C@H](O1)[C@]43OO2 14087740 NGQPRIKIGQHDJB-NJIBTWPXSA-N 254.282 1.903 50 1 CDGF COc1ccccc1C(=O)N/N=C/c1cc(O)ccc1O 96909393 SRCVCWWCPVMRCP-CXUHLZMHSA-N 286.287 1.870 50 1 CDGF NNC(=O)CSc1nccc(-c2ccccc2)n1 2548600 ACDDOIWRBMLFLD-UHFFFAOYSA-N 260.322 1.226 50 1 CDGF O=[N+]([O-])O[C@H]1CC[C@H](Br)[C@@H]2CC[C@H]1O2 62178447 KLUZIRRRZFQGPA-HSNKUXOKSA-N 266.091 1.668 50 1 CDGF O=[S@@](c1ccccn1)[S@@](=O)c1ccccn1 2356572787 OJBSUOAQBOJCEM-HZPDHXFCSA-N 252.320 1.307 50 1 CDGF O=C(O)C/C=C/c1c(B(O)O)sc2ccccc12 1857637935 XRVVIXFVFNGWGH-HWKANZROSA-N 262.095 1.069 50 1 CDGF N=c1nc(O)c2nc(CCCCBr)[nH]c2[nH]1 586972635 YBDLCIRMEBNLDJ-UHFFFAOYSA-N 286.133 1.189 50 1 CDGF CCC#C[N@@+]1(Cc2ccc([C@@H](N)N=O)nc2)COO1 957902459 FUOUMNSZOCDYFK-BLLLJJGKSA-N 263.277 1.327 50 1 CDGF C[C@H]1C=C(C=O)[C@@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]12 14486960 XXMVNOYKYOCDTD-RORMEEMCSA-N 250.338 1.990 50 1 CDGF endogenous,in-man CC1=C[C@H](O)[C@@H]2[C@H](CC(C=O)=CCC1)OC(=O)[C@H]2C 2356780101 LIJQWAJRNJAWDC-DOERSZECSA-N 264.321 1.781 50 1 CDGF CCOCCOC(=O)/C(C#N)=C(/C)NC[C@@H]1CCCO1 35329170 FSEJQNLMPJEAJQ-KLDSGFLGSA-N 282.340 1.132 50 1 CDGF C[C@@H]1CC[C@H]2[C@@]3(CO3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 42877358 YRHDWSONYNOKDK-ODKNQHRCSA-N 296.319 1.528 50 1 CDGF CCCCCCCC(=O)NNC(=O)C[n+]1ccccc1 43323364 VJJDSLXGIKBPIV-UHFFFAOYSA-O 278.376 1.482 50 1 CDGF C=CCN1C(=O)/C(=N\NC(=O)OCC)c2ccccc21 100219785 JPIGXTLEJXWIQP-QINSGFPZSA-N 273.292 1.669 50 3 CDGF COC(=O)c1nc2nc(O)nc(O)c2cc1CCCl 587368561 LSBPLYDDMLDZGJ-UHFFFAOYSA-N 283.671 1.004 50 1 CDGF CN1[C@H](O)CCO[P@@]1(=O)N(CCCl)CCCl 5341491 NNXVIAFUWMJHMA-VPTHRUTESA-N 291.115 1.545 50 1 CDGF O=C(NNc1nncc(-c2ccccc2)n1)C(F)(F)F 1996202 ZXVUJMFKAOAULH-UHFFFAOYSA-N 283.213 1.544 50 1 CDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H]2[C@H](C)C(=O)C[C@@H]12 13386264 RXUIKPFKVDKIDO-VFLIMBISSA-N 298.766 1.689 50 1 CDGF endogenous,in-man Cc1cccc(NCC(=O)NN/C=C2/C=CC=N2)c1 15952588 UGYKMCQYZVBBSD-LCYFTJDESA-N 256.309 1.510 50 3 CDGF COCc1[nH]nc2c1[C@@]1(CCS[C@@H]1C)C(C#N)=C(N)O2 4167133 VWOIAGHQCPWYQQ-FUXBKTLASA-N 292.364 1.406 50 1 CDGF CC(=O)O[C@@H](C)C[N+](C)(C)CI 26167052 AUNSRKQWTDBNSJ-ZETCQYMHSA-N 286.133 1.407 50 1 CDGF CC1=NNC(=O)[C@@H]1CC(=O)N/N=C(/C)c1cccs1 100064660 ZNFVJZDDTWAXON-ZJTXEKFPSA-N 278.337 1.100 50 1 CDGF CC#CC#CC=C1O[C@]2(CCCCO2)[C@@H](O)[C@H]1Cl 2356638456 DMMBZMGXTNBDKO-MELADBBJSA-N 266.724 1.792 50 1 CDGF CC(C)=NNC(=O)c1cc2nc(C)[nH]c2cc1[N+](=O)[O-] 40980164 SNFHQSYVDMQHSL-UHFFFAOYSA-N 275.268 1.905 50 1 CDGF O=C1C=C[C@@]2(O1)O[C@@H](c1ccccc1)[C@@H](O)[C@@H]2Cl 653730874 UIGZKCGIKQGGDZ-MROQNXINSA-N 266.680 1.536 50 1 CDGF COc1ccc(Cl)cc1C#Cc1c[nH]nc1C(=O)NN 587910274 SNGHZYWCGUFSDD-UHFFFAOYSA-N 290.710 1.075 50 1 CDGF O=C(N/N=C/c1cc(O)cc(O)c1)c1ccccc1 1772613846 BQTGHPSTMXYRDP-OQLLNIDSSA-N 256.261 1.862 50 1 CDGF COc1ccc(C(=O)NC(N)=O)cc1NC(=O)[C@H](C)Cl 40954472 KKYZEQYECGLOCF-LURJTMIESA-N 299.714 1.070 50 1 CDGF CCO[C@@H]1NC(/N=C/c2ccc(OC)cc2)=C(C#N)[C@@H]1C#N 17992876 KSCNNVYHYRIWMR-BXBWPVBISA-N 296.330 1.955 50 1 CDGF Cc1cc2c(cc1F)[C@@H](c1cscc1B(O)O)NCC2 962144635 LNSJJRUIPRVBLO-AWEZNQCLSA-N 291.156 1.111 50 1 CDGF CN(C)CCSSCCNC(=O)c1cc(O)no1 618011823 YSOJDUSSMWCNMV-UHFFFAOYSA-N 291.398 1.053 50 1 CDGF COC1=COC(C=O)=C[C@@]12c1c(N)ccc3c1CCN2C3 962951388 GVIZBLHHRHHMFK-INIZCTEOSA-N 284.315 1.437 50 1 CDGF C[C@@H]1CC[C@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)[C@@]12CO2 169300693 IKBRISACRWTWBS-DIAXPKBXSA-N 264.321 1.267 50 1 CDGF CN1CCN([P@@](=O)([N@]2CC2(C)C)[N@@]2CC2(C)C)CC1 1857536056 PJMMLRSHMRTPHE-IZZQQSIFSA-N 286.360 1.530 50 1 CDGF COC1=C/C(=C/NNC(=O)CCc2ccccc2)C=CC1=O 13126882 DBTDFGVKGYHGNN-WYMLVPIESA-N 298.342 1.793 50 3 CDGF Nc1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1 1607289 KSADDCJTUPKYNM-VGOFMYFVSA-N 274.236 1.534 50 1 CDGF C[C@](O)(C=CCl)[C@@H]1C[C@H](Br)[C@@](C)(O)CO1 2356637736 CXSUPLDYPUBCTI-XKNYDFJKSA-N 299.592 1.793 50 1 CDGF O=C[C@H](Br)[C@H]1NCCc2nc3ccccn3c21 962984927 OPJPNUOKEFHFST-GZMMTYOYSA-N 294.152 1.484 50 1 CDGF N[C@H](CCl)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587010460 KLIQQCZKORADQA-MUWHJKNJSA-N 253.693 1.525 50 1 CDGF CCOC(=O)C1=C(C#N)S(=O)(=O)c2c(oc(C)c2C)N1 1653555 QREIYDKFRNPXNY-UHFFFAOYSA-N 296.304 1.394 50 1 CDGF O=C(NO)c1ccc(C(=O)N/N=C/c2nccs2)cc1 95808377 VYGHFFRDHVLVJQ-VGOFMYFVSA-N 290.304 1.026 50 1 CDGF O=C1OC(=O)c2cc(-c3nc4cnnc(O)c4[nH]3)ccc21 586905912 GHDWRXCOEBISMZ-UHFFFAOYSA-N 282.215 1.036 50 1 CDGF C=C1C(=O)O[C@H]2C=C(CO)CCC=C(C=O)CC[C@H]12 2356603313 FVYOWWPJTPISGH-KGLIPLIRSA-N 262.305 1.702 50 1 CDGF O=C1C(O)=CC=C/C1=C\NNC(=O)c1ccccc1 33836753 WRUCQPALCVOILY-PKNBQFBNSA-N 256.261 1.386 50 3 CDGF CC1=NNC(=O)[C@H]1CC(=O)N/N=C\C(C)=C\c1ccccc1 100508062 WSLXQYSLUCBUPJ-UTNFPWASSA-N 298.346 1.704 50 1 CDGF CC1(C)OO[C@]2(O)C[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@@H]3C=C12 2356583863 KQFWIVNLLMSUTP-NKQKNBIVSA-N 282.336 1.841 50 1 CDGF C[C@@H]1CC[C@H]2C[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 43381900 MAIOCLSUDMNJSO-RIBQXPMZSA-N 270.325 1.941 50 1 CDGF COC(=O)C[C@](C)(O)CCI 71789498 ODFAPWBSGGLCIW-SSDOTTSWSA-N 272.082 1.126 50 1 CDGF O/N=C/c1cc[n+](CCOCCOCCCl)cc1 66166849 RBZQTFFOZJCSSK-UHFFFAOYSA-O 273.740 1.054 50 1 CDGF CC(=O)Nc1[nH]ncc1C(=O)N/N=C/c1ccccc1 73196928 RAGARYHBBUYIOG-VGOFMYFVSA-N 271.280 1.132 50 1 CDGF N=C(N)c1ccc2nc(CBr)[nH]c2c1 586972556 WPZMMXJEUIXLCS-UHFFFAOYSA-N 253.103 1.742 50 1 CDGF O=C(N/N=C/c1cccnc1)Nc1nnc(S)s1 28863665 UJIPSGBPLWMFPA-VZUCSPMQSA-N 280.338 1.377 50 1 CDGF O=C(NO)c1ccc(C(=O)N/N=C/c2ccoc2)cc1 95808389 YOJPZVVQHFNHOD-VGOFMYFVSA-N 273.248 1.163 50 1 CDGF O=C(NN/C=C1\C=Nc2ccccc21)c1ccn[nH]1 13120303 ZYERZGPIBHDOPL-CMDGGOBGSA-N 253.265 1.401 50 3 CDGF NCCCNCCSSCCCC[S@](=O)O 17190073 BQVSTHIVYKTMII-UHFFFAOYSA-N 286.488 1.308 50 1 CDGF CCCCCCNC(=O)NNC(=O)c1ccncc1 197484455 RGPQATPKBVBPJU-UHFFFAOYSA-N 264.329 1.606 50 1 CDGF CN(/N=C/c1ccc[nH]1)C(=O)c1ccc2c(c1)OCO2 45316814 ZTEICBCEHMBKQR-LZYBPNLTSA-N 271.276 1.850 50 1 CDGF COc1ccccc1C(=O)N/N=C/c1cccc(O)c1O 96909392 ZNIJMDXHQGJODI-CXUHLZMHSA-N 286.287 1.870 50 1 CDGF C=C1C(=O)O[C@H]2C/C(C=O)=C/CC/C(CO)=C\C[C@H]12 169349533 UNEVPSTTWZGXKY-BGZYHXQYSA-N 262.305 1.702 50 1 CDGF CC=CC1=C(Cl)C(=O)[C@@H](Cl)[C@@]1(O)C(=O)OC 2356745378 VFXXEEUGYINLKM-PSASIEDQSA-N 265.092 1.150 50 1 CDGF Nc1ccnc2[nH]c(-c3ccc4c(c3)C(=O)OC4=O)nc12 586906102 JDVGLNQIGUJYDM-UHFFFAOYSA-N 280.243 1.518 50 1 CDGF O=C(N/N=C/[c-]1cccc([N+](=O)[O-])c1=O)c1cccs1 169693960 WRUDSIICPONDIQ-NTUHNPAUSA-N 290.280 1.499 50 1 CDGF CCOC(=O)[C@@H](Cl)c1ccc(NC(=N)N)cc1C(=O)O 2047020 HIYFNBISGUASFH-VIFPVBQESA-N 299.714 1.533 50 1 CDGF in-vitro COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(F)cc1 1857764317 QBQJOKDPVOGLCP-BENRWUELSA-N 292.291 1.814 50 1 CDGF Cc1ccc(C(=O)NC(N)=O)cc1NC(=O)[C@H](C)Cl 40380533 FYCIMXWPSNLAFH-ZETCQYMHSA-N 283.715 1.369 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1CC=C1[C@H](COO)CC[C@@H](C)[C@]12O 2356492899 FFWOITLNCZSYIB-QTRGNSQVSA-N 280.320 1.681 50 1 CDGF NNC(=O)c1cnc(-c2cccnc2)nc1C(F)(F)F 101247687 FDQPWFGLOOJRFL-UHFFFAOYSA-N 283.213 1.161 50 1 CDGF NCCC(=O)NNc1nc2ccccc2n2cccc12 28639587 DRBFFQKTVBXALE-UHFFFAOYSA-N 269.308 1.279 50 1 CDGF C/C1=C\[C@@H](O)[C@H]2[C@H](C/C(C=O)=C\CC1)OC(=O)[C@@H]2C 238772553 LIJQWAJRNJAWDC-VIOBSVIESA-N 264.321 1.781 50 1 CDGF CCO[C@H](CBr)O[C@H]1C(=O)OCC1(C)C 5923762 GLSNYCQCGYJLMV-YUMQZZPRSA-N 281.146 1.712 50 1 CDGF COc1cccc2c1C[C@H](NC(=O)CCl)CC2 3791917 QKPXFSKGGAUJNY-SNVBAGLBSA-N 253.729 1.908 50 1 CDGF investigational COc1cc2c(cc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l 28713266 MXOKJSUEUGFPLH-JOYOIKCWSA-N 278.695 1.854 50 1 CDGF C[C@@H]1CC[C@@H]2CC(=O)O[C@H]3O[C@@H]4CC[C@@H]1[C@@]23OO4 100861976 WXFFNXIOIMLRPI-IBWNOZSASA-N 254.282 1.759 50 1 CDGF C[C@H](Br)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587008102 HGMQCPLBMYEYOI-REOHCLBHSA-N 276.525 1.826 50 1 CDGF CN1CCN(c2ccc3nc([C@H](N)CCl)[nH]c3c2)CC1 587010653 MJZUXPGINQLGIU-LLVKDONJSA-N 293.802 1.553 50 1 CDGF Cc1ccc(N2C(=O)NC(=O)[C@@H](Br)[C@H]2N)cc1 207492996 BLCMTFKRURYDLO-IUCAKERBSA-N 298.140 1.100 50 1 CDGF C/C(C=O)=C\CC[C@@H](C)CCCC(=O)NC[C@H](N)CCO 40977460 RWOBJSSQLOZPHM-ZWJJSVNDSA-N 298.427 1.544 50 1 CDGF COC1=CC=C/C(=C\NNC(=O)c2ccoc2C)C1=O 13119007 RJSIVOPEEFGHBY-CSKARUKUSA-N 274.276 1.376 50 3 CDGF COc1cc(/C=C/C=O)cc2c1OC(C)(C)[C@H](O)C2 198502262 LSAXADXKZSCAEI-MUBLQREKSA-N 262.305 1.982 50 1 CDGF O=C1OC(=O)[C@H]2[C@@H]3O[C@@H](C=C3COC3CCCCC3)[C@H]12 195042880 SDYLONOACYEYFS-WUHRBBMRSA-N 278.304 1.359 50 1 CDGF O=C1OC(=O)c2cc(-c3nc4ncc[nH]c-4n3)ccc21 586906086 IUEWCJZRYHSBBG-UHFFFAOYSA-N 266.216 1.282 50 1 CDGF CCNC(=S)NNC(=O)c1cc2c(s1)CCCC2 6939276 FKEGUSOBFGMMNF-UHFFFAOYSA-N 283.422 1.756 50 1 CDGF CCOc1cc2c(cc1O)C[C@H]1C(N)=C(C#N)C(=N)C[C@@H]1O2 34804322 JNUOMCNGLYMZLA-OTYXRUKQSA-N 299.330 1.870 50 1 CDGF CC#CC#C/C=C1/O[C@]2(CCCCO2)[C@@H](O)[C@@H]1Cl 34399140 DMMBZMGXTNBDKO-WUTXRSFBSA-N 266.724 1.792 50 1 CDGF CC(=O)Oc1ccccc1C(=O)NCCSC#N 653918640 RPOOXRRDLCJZPG-UHFFFAOYSA-N 264.306 1.556 50 1 CDGF NS(=O)(=O)c1ccc2nc(CBr)[nH]c2c1 586972439 RCMQBIAMAGSFHP-UHFFFAOYSA-N 290.142 1.105 50 1 CDGF CC1(C)CCC(=O)[C@@]2(C)OO[C@@H]3C[C@@]12CC[C@@]3(O)CO 102974025 HYSZRAXVRXDIDT-NGFQHRJXSA-N 284.352 1.358 50 1 CDGF O=C(N/N=C\c1ccc2nccnc2c1)c1ccncc1 33350229 KJZNIEQYRQSOHT-GRSHGNNSSA-N 277.287 1.789 50 1 CDGF Cc1ccccc1NCC(=O)NN/C=C1/C=CC=N1 135726981 ISGZIGBYNXSPNG-XFXZXTDPSA-N 256.309 1.510 50 3 CDGF C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)(OO1)[C@H]23 95918876 ZTOKBJPHHAIUKE-HFSUPIEXSA-N 278.304 1.274 50 1 CDGF biogenic,in-vitro CO[C@H]1O[C@@]2(C)OO[C@]13CCCC[C@@H]3C[C@H]2CO 100997053 SAIHEYPCRNTJBL-MOLYVOAJSA-N 258.314 1.595 50 1 CDGF N#C[C@@H](C(=O)O)[C@H]1C(=O)N(CCCl)c2ccc(F)cc21 13494118 VIAHQDYTSXHVMJ-KOLCDFICSA-N 296.685 1.719 50 1 CDGF COc1cc2c(cc1OC)C[C@@H](NC(=O)CCl)CC2 29556879 VLEUUTKJBNQGLA-NSHDSACASA-N 283.755 1.916 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@]3(OO)C(=C)C[C@H](O)[C@@H]12 238779367 DWMSVEWNVCVBJO-WHRXGGIHSA-N 278.304 1.600 50 1 CDGF CC1(C)OO[C@]2(O)C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3C=C12 2356583865 KQFWIVNLLMSUTP-SOMZYNEFSA-N 282.336 1.841 50 1 CDGF N[C@@H](CCSSCCCC(=O)O)C(=O)O 44386671 XZACIVSGBCPJDZ-LURJTMIESA-N 253.345 1.035 50 1 CDGF O=[N+]([O-])c1nccn1COCCI 12967601 ZMQBYSCWADCHDO-UHFFFAOYSA-N 297.052 1.200 50 1 CDGF O=[N+]([O-])O[C@@H]1CC[C@H](Br)[C@@H]2CC[C@H]1O2 49088576 KLUZIRRRZFQGPA-RULNZFCNSA-N 266.091 1.668 50 1 CDGF CC(C)(O)CNC(=O)/C=C/CC/C=C/C=C/C=O 238788241 VHSAEFITJMNRDX-MWZJNRMFSA-N 251.326 1.521 50 1 CDGF O=C(/C=C/c1ccc(B(O)O)cc1)c1ccccc1 1857540824 GJEUTIGMSWDODK-DHZHZOJOSA-N 252.078 1.263 50 1 CDGF COC(=O)c1cc(-c2ccccc2)[nH]c1NNC(C)=O 40899629 WSSDEBJBTBBUOB-UHFFFAOYSA-N 273.292 1.931 50 1 CDGF C=C(C#N)[C@@H](O)c1ccc(C(=O)OC)nc1Cl 40548335 GYYHRUUIAMHHKT-SECBINFHSA-N 252.657 1.635 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 43278788 YRHDWSONYNOKDK-HEKJNUSLSA-N 296.319 1.528 50 1 CDGF O=C(NO)c1cccc(C(=O)N/N=C/c2cccs2)c1 95808787 QRYDPTIEVLVKIV-RIYZIHGNSA-N 289.316 1.631 50 1 CDGF O=C(CCCCCC(=O)N/N=C/c1ccccc1O)NO 95808284 ADHMNSOIGWPLIQ-XNTDXEJSSA-N 293.323 1.298 50 1 CDGF Cc1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2n1 587009853 WCSVCPIUPIREFY-UHFFFAOYSA-N 266.732 1.856 50 1 CDGF C[C@H](N)[C@]1(CCl)c2ccsc2CCN1C(N)=O 962719562 XGPNRHKANTZJSA-WRWORJQWSA-N 273.789 1.466 50 1 CDGF C=C1C(=O)O[C@@H]2CC[C@H](CI)[C@]12O 1772623612 KALXXNPCGMCASZ-ZXFLCMHBSA-N 294.088 1.044 50 1 CDGF Nc1ncnc2c1ncn2[C@H]1C[C@@H]2[C@@H](Cl)C[C@H]1[C@H]2CO 103231992 GLKYVYMSCTWEFW-WYCDGMCDSA-N 293.758 1.205 50 1 CDGF C=C1C(=O)O[C@H]2C/C(C=O)=C\CC/C(CO)=C\C[C@H]12 28469431 UNEVPSTTWZGXKY-ZFYQKKOWSA-N 262.305 1.702 50 1 CDGF CN/C=C1/C=C(C=O)c2c(ccc3c(C)cc(=O)oc23)C1=O 102414439 RFADWLYSIJVMHA-YFHOEESVSA-N 295.294 1.983 50 1 CDGF CCC(=O)N/N=C1\CC2(CCN(C)CC2)O[C@H]1C 26567234 IQRFTYXNMGMBEJ-AYDSOBSRSA-N 253.346 1.142 50 1 CDGF CCOC(=O)[C@@H](C=NNC(N)=O)Cc1ccccc1 2356450895 MMBJDIQUAKLQAG-LLVKDONJSA-N 263.297 1.063 50 1 CDGF C/C(NNC(=O)c1ccccc1N)=C1/C=CC=CC1=O 135849545 NICLDVXCTGTOSU-ZHACJKMWSA-N 269.304 1.472 50 3 CDGF NC(=O)c1cccc2nc(CBr)[nH]c12 586972498 UYPHMLYNFJCTLB-UHFFFAOYSA-N 254.087 1.557 50 1 CDGF O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)C1CCCCC1 13126483 WTQHFMBCJVRJNY-PKNBQFBNSA-N 291.307 1.371 50 3 CDGF CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C(/C)c1ccccc1 100507955 DDEHJEMTOGTCDF-YDRQLGOLSA-N 286.335 1.429 50 1 CDGF CC(C)[C@@H]1[C@H](O)C[C@]2(C)[C@H](O)CCC(C=O)=C[C@H]12 2356617906 WXEZEXZEIAKUHP-ZSAUSMIDSA-N 252.354 1.926 50 1 CDGF C[C@]12CC[C@@H]3CCC[C@@H]4CC(=O)O[C@@H](O1)[C@@]34OO2 194892998 NGQPRIKIGQHDJB-YVPHMZQXSA-N 254.282 1.903 50 1 CDGF CC12OOC(C)(OO1)C2CCC(=O)N1CCCC1 95555148 VCMWACNNHBFXRC-UHFFFAOYSA-N 257.286 1.361 50 1 CDGF N[C@H](CCl)c1nc2cc3c(cc2[nH]1)OCCCO3 587009650 AYXNRUYCKBVQNL-SSDOTTSWSA-N 267.716 1.963 50 1 CDGF NC1=N[C@@H](Cl)c2c(ncn2CC#CCCl)N1 27426332 CCIQKHVFDNXBBN-SSDOTTSWSA-N 258.112 1.103 50 1 CDGF O=C(CCl)N1CC(=O)N2CCc3sccc3[C@H]2C1 224282221 GVBOYYZCVMPCMT-SECBINFHSA-N 284.768 1.255 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cccc(C(=O)O)c2[nH]1 587009394 CUSAAZPCWVVOCK-UHFFFAOYSA-N 295.726 1.851 50 1 CDGF C[C@H]1C(=O)C[C@H]2[C@@H]1[C@H]1OC(=O)[C@H](C)[C@@]13CC[C@]2(C)OO3 64448550 HJZABASILKENCW-AEUIEICCSA-N 280.320 1.642 50 1 CDGF CC1(C)C=CC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@@]3(O)CO 2356393566 NELFNNHUMIOVCO-MYPMTAMASA-N 282.336 1.134 50 1 CDGF O=C(CCCCCONC(=O)NNc1ccccc1)NO 95596327 ZJVXZPZZRLRMRZ-UHFFFAOYSA-N 296.327 1.310 50 1 CDGF COc1cc(C=CC=O)cc2c1O[C@@H](C(C)(C)O)C2 2356374874 IUYQXZUODYUOIG-CYBMUJFWSA-N 262.305 1.982 50 1 CDGF O=C(NN[C@H](O)C(Cl)(Cl)Cl)c1ccncc1 6585015 PGJIZGZOBUWKSE-SSDOTTSWSA-N 284.530 1.005 50 1 CDGF NC(=O)c1cc(N(CCCl)CCCl)c(N)cc1N 28242852 LKEKWNDQYCKSIP-UHFFFAOYSA-N 291.182 1.234 50 1 CDGF N#CC(C#N)=CN1CCN(C(=O)c2ccco2)C1=S 40829141 CLGWIGVBGZMMMS-UHFFFAOYSA-N 272.289 1.253 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(OO)[C@H]21 238747857 UYWMGHBFAYXXMR-AMFXNCCOSA-N 278.304 1.888 50 1 CDGF O=C(N/N=C1/C[C@@H]2[C@@H](Cl)C[C@H]1[C@H]2CO)c1ccncc1 1857582849 IWCJJABFVYHXTH-DBTWOMFISA-N 293.754 1.423 50 1 CDGF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OO)CCC(C)=C[C@@H](O)[C@H]12 2356616712 DEQKXGXANSEDAD-SYQHCUMBSA-N 280.320 1.990 50 1 CDGF C[C@@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4 169339883 WXFFNXIOIMLRPI-UPQUFMOTSA-N 254.282 1.759 50 1 CDGF O=C(Cc1c[nH]c2ccccc12)NN/C=C1\C=CC=CC1=O 13120058 MNJIKQWONDGUTI-VAWYXSNFSA-N 293.326 1.910 50 3 CDGF CC(C)CNC(=O)C(=O)NN=C1CCCCCC1 6997172 MFMALFLDOHWARA-UHFFFAOYSA-N 253.346 1.585 50 3 CDGF C[C@@H]1CC[C@H]2[C@@](C)(O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 42835374 MEVHFPBUUJOFHY-HEKJNUSLSA-N 298.335 1.510 50 1 CDGF COc1cncc2nc(C(C)(C)NC(=O)CCl)[nH]c12 587009448 GGGWLQJNGYHXRY-UHFFFAOYSA-N 282.731 1.557 50 1 CDGF COC1=C/C(=C/NNC(=O)c2ccoc2C)C=CC1=O 13122515 LYJPCZOOPQNMQX-CSKARUKUSA-N 274.276 1.376 50 3 CDGF Nc1ccc(S(=O)(=O)NCC[C@@H](F)Cl)cc1 95592608 GYVVZOPLCVADLE-SECBINFHSA-N 266.725 1.472 50 1 CDGF O=C(N/N=C/c1ccc[nH]1)c1ccncc1Br 653697824 NQBMLRSFUJCVAD-GIDUJCDVSA-N 293.124 1.936 50 1 CDGF N[C@H](CCl)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587009861 CEZSSEUCEPPMMH-GSVOUGTGSA-N 265.626 1.562 50 1 CDGF C=C1C=C(C(=O)NN)n2nc(-c3ccc(F)cc3)cc2N1 957656344 NXSDRCCLEQWDBL-UHFFFAOYSA-N 285.282 1.459 50 1 CDGF O=C(O[C@@H]1CS[S@](=O)C1)c1ccc(F)cc1 96911519 GKZLEWMHMNGQJX-JDNHERCYSA-N 260.311 1.762 50 1 CDGF N#C/C(=C\c1c[nH]c(=N)[nH]c1=N)c1nc2ccccc2s1 1857750362 IIKNSMKSPCIQBX-VMPITWQZSA-N 294.343 1.976 50 1 CDGF CC[C@@H]1OCCC[C@H]1c1nc2ccc(C(=O)NN)cc2[nH]1 586911915 MYWITMNGOCIXDF-MFKMUULPSA-N 288.351 1.839 50 1 CDGF Cc1cc2c(O)nc(O)nc2nc1CCCCl 587368399 JLQPNPSNZUEQOR-UHFFFAOYSA-N 253.689 1.916 50 1 CDGF C=C1C(=O)O[C@@H]2C/C(C=O)=C/CC/C(C)=C/[C@@H](O)[C@H]12 29134287 AIWBJIOCQDWGGI-ZMLROBOGSA-N 262.305 1.701 50 1 CDGF C[n+]1ccc(-c2cc[n+](CBr)cc2)cc1 49045191 QMLRJQIAVAHKQY-UHFFFAOYSA-N 265.154 1.818 50 1 CDGF N#CC1=C(N)Nc2nc(O)nc(O)c2[C@H]1c1cccc(F)c1 1772616199 BHXGBHSMTZNVNU-VIFPVBQESA-N 299.265 1.278 50 1 CDGF COc1cccc2c1C[C@@H](NC(=O)CCl)CC2 13833092 QKPXFSKGGAUJNY-JTQLQIEISA-N 253.729 1.908 50 1 CDGF investigational CO[C@H]1O[C@@]2(C)OO[C@]13CCCC[C@@H]3C[C@@H]2CO 100997055 SAIHEYPCRNTJBL-BNDIWNMDSA-N 258.314 1.595 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccnn1 1857572733 AFFIXUGBNXJKEL-RUDMXATFSA-N 284.231 1.860 50 1 CDGF CC(=O)NNC(=O)c1csc(-c2csc(C)n2)n1 121489 GDRVJWIRMILIPY-UHFFFAOYSA-N 282.350 1.356 50 3 CDGF COC(=O)N/N=C/C1=C/C(=N/Nc2ccccc2)C=CC1=O 103756200 CHYPOMIXDMNXQM-VYPRHBPGSA-N 298.302 1.862 50 3 CDGF NC1=Nc2ncn(C/C=C\CCl)c2[C@@H](Cl)N1 27425690 GOHDBTRNYPMQSC-XRHZSYRXSA-N 260.128 1.465 50 1 CDGF CC[C@]1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)[C@@]2(O)OO1 85734413 QOKYQZNVJVFQNL-CABCVRRESA-N 282.336 1.936 50 1 CDGF O=C(CCCCCC(=O)N/N=C/c1ccoc1)NO 95808292 OZATVWPJCIBZIK-MDWZMJQESA-N 267.285 1.186 50 1 CDGF C[C@@]12OO[C@@H](O1)[C@H]1O[C@@]2(C)[C@H]2CCCC[C@H]1C2=O 299846526 SWMAQRCDUGLRIL-QZWHEZDRSA-N 254.282 1.554 50 1 CDGF OCCc1ccc2nc(CBr)[nH]c2c1 586972330 MOIPIIJRPPRAII-UHFFFAOYSA-N 255.115 1.993 50 1 CDGF Cc1cc2c(cc1F)[C@H](c1cc(B(O)O)ccc1C)NCC2 962294279 BJRVDNOGJDSIDN-KRWDZBQOSA-N 299.154 1.357 50 1 CDGF O=C(C=Cc1ccccc1)NNC(=O)c1cccnc1 1857621622 MLLCJIWNMIBVPL-UHFFFAOYSA-N 267.288 1.556 50 1 CDGF Cc1cnc2[nH]c(C(C)(C)NC(=O)CCl)nc2c1 587009360 BPEGIFUKCYHIOB-UHFFFAOYSA-N 266.732 1.856 50 1 CDGF O=C1COc2cc3[nH]c(CBr)nc3cc2N1 586972038 CKYXNLHUHQEWRK-UHFFFAOYSA-N 282.097 1.789 50 1 CDGF O=[P@]1(c2ccccc2)NC[C@@H](Br)CO1 1557626 PROPPBUGOOTKQN-CLAHSXSESA-N 276.070 1.888 50 1 CDGF CC1(C)C=CC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@]3(O)CO 2356393563 NELFNNHUMIOVCO-ATGSNQNLSA-N 282.336 1.134 50 1 CDGF COc1cc2c(cc1OC)O[C@@H]1C=C(N)C(C#N)=C(N)[C@H]1C2 101011851 HLNVUAYSPJVOQW-TVQRCGJNSA-N 299.330 1.216 50 1 CDGF CC=CC1=C(Cl)C(=O)[C@H](Cl)[C@@]1(O)C(=O)OC 2356745380 VFXXEEUGYINLKM-WCBMZHEXSA-N 265.092 1.150 50 1 CDGF C[C@@H]1CC[C@@H]2[C@]3(CO3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4 43278782 YRHDWSONYNOKDK-AUTHNMGKSA-N 296.319 1.528 50 1 CDGF O=C(NO)c1ccc(C(=O)N/N=C/c2cccs2)cc1 95808376 BKAPPXIXOFXOEY-RIYZIHGNSA-N 289.316 1.631 50 1 CDGF O=C(NO)c1ccc(C(=O)N/N=C/c2cccc(O)c2)cc1 95808387 LSXOWDKSIODLTQ-CXUHLZMHSA-N 299.286 1.275 50 1 CDGF O=[S@](c1ccccn1)[S@](=O)c1ccccn1 238777277 OJBSUOAQBOJCEM-HOTGVXAUSA-N 252.320 1.307 50 1 CDGF O=C(CBr)NCCc1nc2ccc(O)cc2[nH]1 586971671 WEFKAIJCBBTNEQ-UHFFFAOYSA-N 298.140 1.322 50 1 CDGF CC(C)c1ccc2occ(/C=N/NC(=O)NO)c(=O)c2c1 27409431 NVHGWZYXKYGIPR-GIDUJCDVSA-N 289.291 1.939 50 1 CDGF CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C1C(=O)OC(=O)[C@@H]12 44417740 VZKUYNXPLWUXCJ-BQVMBELUSA-N 264.321 1.820 50 1 CDGF COC(=O)C(=O)[C@H](Cl)[C@]1(C)NCCc2c(C)ccnc21 963082199 ASTKQTHNBLISQK-FZMZJTMJSA-N 296.754 1.100 50 1 CDGF COc1ccc(/C=C/C(C)=N/O[C@H](C)C(=O)NN)cc1 49783688 YQKXQFJHQXADDL-QPOJHGRCSA-N 277.324 1.479 50 1 CDGF O=C1O[C@@H]2[C@@H](I)[C@@H]3[C@@H]4CC[C@@H]3[C@@H]2[C@@H]14 195499484 AXJLIBVTGUIXGP-LLVILHFXSA-N 290.100 1.617 50 1 CDGF Cc1cc(N)c2c(c1)C(=O)C[C@H](/C(C#N)=C\N(C)C)O2 587386876 MLUCGWJAZZWSIJ-QQBNSCQMSA-N 271.320 1.880 50 1 CDGF CC(=O)OC1CCC(NC(=O)N(CCF)N=O)CC1 5047725 FWQRRJUOMMCBNX-UHFFFAOYSA-N 275.280 1.523 50 1 CDGF CCOC(=O)c1ccc(/N=N/N(C)C(=O)[C@@H](C)N)cc1 6403708 RAYHVYBBWUAVSG-HOBGCTPMSA-N 278.312 1.668 50 1 CDGF CC(=CC(=O)O[C@@H]1C=C(C=O)C(C)(C)C=C1C)CO 2356594276 OBDJOZFVZUOEQW-CYBMUJFWSA-N 264.321 1.948 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]34OO[C@@](C)(CC[C@@H]13)O[C@@H]4O[C@@H](O)[C@]21CO1 195299983 BWDWMLPIQXEDCE-HMOBYKTHSA-N 298.335 1.320 50 1 CDGF O=C(CCCCCC(=O)N/N=C/c1cccs1)NO 95808282 ARHVSTZFROGUCY-UKTHLTGXSA-N 283.353 1.654 50 1 CDGF CN(C)c1ncccc1-c1nc2cc(C(=O)NN)ccc2[nH]1 587196460 VYZINIDIRPVIGB-UHFFFAOYSA-N 296.334 1.294 50 1 CDGF CC(NNC(=O)Cc1ccc(F)cc1)=C1C=CC(=O)C=C1 13115362 YDXYFNUKWNFOGB-UHFFFAOYSA-N 286.306 1.958 50 3 CDGF CO[C@@]1(C)OOC(C)(C)C[C@H]1CNCCCn1ccnc1 1857559912 JYAIVGPSJFTLSH-ZFWWWQNUSA-N 297.399 1.972 50 1 CDGF CC#CC#CC#CC#CC=C[C@@H](CCl)OC(C)=O 2356741825 UTMZNVUZCHQAML-HNNXBMFYSA-N 258.704 1.747 50 1 CDGF O=[N+]([O-])O[C@H]1CC[C@@H](Br)[C@@H]2CC[C@H]1O2 62178440 KLUZIRRRZFQGPA-CWKFCGSDSA-N 266.091 1.668 50 1 CDGF O=[P@]1(N(CCCl)CCCl)OCCCN1O 5134118 HCNUZNNWAONDMG-OAHLLOKOSA-N 277.088 1.986 50 1 CDGF COc1ccc(C2=C(C#N)C(N)=N[C@@H](SC)N2)cc1 20101821 PEULXRNCBCFAOQ-ZDUSSCGKSA-N 274.349 1.537 50 1 CDGF NNC(=O)c1ccc2nc(/C=C\CBr)[nH]c2c1 586974772 ZKEOUFRZZJTQGD-UPHRSURJSA-N 295.140 1.575 50 1 CDGF CN(C)CCCN[P@@](=O)([N@]1CC1(C)C)[N@@]1CC1(C)C 1857536038 CVPICLKNZLXHGB-IZZQQSIFSA-N 288.376 1.824 50 1 CDGF C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3[C@@H]4C[C@@H]1[C@@]23OO[C@@]4(C)O 102985446 DYABNPFXBUUVRL-NSOPIRHZSA-N 282.336 1.639 50 1 CDGF O=C1OC(=O)c2cc(-c3nc4cnncc4[nH]3)ccc21 586905838 DXUVXTLJIOTEAU-UHFFFAOYSA-N 266.216 1.331 50 1 CDGF O=C(N[C@H](Cc1ccccc1)B(O)O)c1ccccc1 169973902 LSNUAKIEJUFDKP-CQSZACIVSA-N 269.109 1.040 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@]1(OO)CC=C(C)[C@@H]21 2356446308 DWMSVEWNVCVBJO-NLRWUALESA-N 278.304 1.600 50 1 CDGF C[C@@H]1CC[C@H]2[C@]3(CO3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4 169338370 YRHDWSONYNOKDK-MMIKVBKHSA-N 296.319 1.528 50 1 CDGF CN(C)CCCNC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 1642149 ALBJHBXGNYENRV-XNTDXEJSSA-N 293.327 1.180 50 1 CDGF C=C(C[C@H]1C[C@@H](C)C(=O)O1)[C@H](C[C@H]1COC(=O)C1=C)OO 2356785167 RVCYZETYOBPXIA-IXOXFDKPSA-N 296.319 1.862 50 1 CDGF OB(O)c1ccccc1CSCCc1ccccc1 195024617 BMIIUVXIUJJSHU-UHFFFAOYSA-N 272.178 1.842 50 1 CDGF COC(=O)NN/C=C1\C=C(Br)C=CC1=O 13126385 KFVWHJXAEGMXOM-AATRIKPKSA-N 273.086 1.149 50 3 CDGF CCOC1=CC=C/C(=C\NNC(=O)C2CCCC2)C1=O 15934478 SJVDDOPVPCTQPN-ZRDIBKRKSA-N 276.336 1.741 50 3 CDGF CC1=C[C@@H]2OC(=O)C(C)=C2[C@H]2O[C@H]2C(C=O)=CCC1 2356652325 WTGAMNXTRLYTRJ-FPMFFAJLSA-N 260.289 1.861 50 1 CDGF O=C(O)CCCCCCC(=O)N/N=C/c1cccnc1 95808651 JUJJCDNOYGWSCZ-LFIBNONCSA-N 277.324 1.957 50 1 CDGF CC(=O)NC(=O)/C(C#N)=C/Nc1cccc(C(C)=O)c1 5137784 LHJLQPBXDNOGBY-XYOKQWHBSA-N 271.276 1.371 50 1 CDGF O=C(NN/C=C1/C=c2ccccc2=N1)c1ccccc1Cl 13123364 CVDZZTKHRWRLCE-BENRWUELSA-N 297.745 1.530 50 3 CDGF Cc1c(/C=N\NC(=O)[C@@]2(C)CC2(Cl)Cl)cnn1C 13136430 TVIPPAZEJJTCIJ-QAQQUICMSA-N 289.166 1.763 50 3 CDGF C=C(C=O)[C@H]1COc2cc3oc(=O)ccc3c(OC)c2O1 14615893 JKYPEIHTDAIVHR-GFCCVEGCSA-N 288.255 1.697 50 1 CDGF Cc1ccc2nc(C(F)(F)F)c(C(=O)NN)n2c1 101343701 VYBWGXORCFJYMI-UHFFFAOYSA-N 258.203 1.265 50 1 CDGF N#CCC(=O)NN/C(=C\C(=O)C(F)(F)F)c1ccco1 957611486 ZCCXPFFQSBSMQG-SREVYHEPSA-N 287.197 1.286 50 1 CDGF CCC#C[N@+]1(Cc2ccc([C@@H](N)N=O)nc2)COO1 957902460 FUOUMNSZOCDYFK-LRDDRELGSA-N 263.277 1.327 50 1 CDGF CN1N(c2ccccc2)C(=O)C2=NC=C(C#N)C(=N)[C@]21C 5837737 FIZLMCRFDUSPGS-OAHLLOKOSA-N 279.303 1.521 50 1 CDGF Cc1cnc2c(c1)C(=O)[C@H]1N=CC=C(/C=C/C#N)[C@@H]1C2=O 1857583903 RMXYCXGTBDQMLP-HAXFYCRJSA-N 277.283 1.844 50 1 CDGF Cc1ccc(/C=C(\C#N)c2nc3c(O)nc(=N)[nH]c3[nH]2)cc1 587187619 JMQHASANAZGBSN-UXBLZVDNSA-N 292.302 1.844 50 1 CDGF COc1cc(/C=C(\C#N)C(N)=C(C#N)C#N)cc(O)c1O 17819944 CFTKDBCVQAYOLY-XNWCZRBMSA-N 282.259 1.273 50 1 CDGF C[C@@]12CC[C@H]3CCC[C@@H]4CC(=O)O[C@@H](O1)[C@@]34OO2 194893013 NGQPRIKIGQHDJB-QYGUOROXSA-N 254.282 1.903 50 1 CDGF N#CC1=CC=C2C=CC=C(O)[C@H]2N1OP(=O)(O)O 40651049 LLWJIBYWGSKHQP-JTQLQIEISA-N 268.165 1.040 50 1 CDGF N#Cc1nc2nc(/C=C\CBr)[nH]c2nc1C#N 586972810 CCPBCKZGDIPDHK-UPHRSURJSA-N 289.096 1.504 50 1 CDGF Oc1ncnc2[nH]c(CCCCBr)nc12 586972541 WHGCDHPCMVBIOK-UHFFFAOYSA-N 271.118 1.776 50 1 CDGF C=C1C(=O)O[C@@H]2C/C(C=O)=C\CC/C(C)=C/[C@@H](O)[C@H]12 169364093 AIWBJIOCQDWGGI-UUDLHEPBSA-N 262.305 1.701 50 1 CDGF C[C@@]1(O)[C@H]2[C@H]3C[C@H]4[C@@H]5[C@H](Br)[C@@](O)([C@H]24)[C@@H]1[C@@H]35 254135551 QPWVLPJYSXVTHC-PBLNMNLXSA-N 271.154 1.004 50 1 CDGF CN(CC#CCN1CCCC1=O)CCCBr 29392146 SGURYQOPBYCHIK-UHFFFAOYSA-N 287.201 1.329 50 1 CDGF Cc1nc2nc(O)nc(O)c2cc1CCCCl 587368596 MZDAXHYYWMXSDW-UHFFFAOYSA-N 253.689 1.916 50 1 CDGF O=[P@]1(N(CCCl)CCCl)OC[C@H]2C[N@@]21 1857626784 PFIMHPQALJRFES-PHPRGHSWSA-N 259.073 1.589 50 1 CDGF O=C(CCl)Nc1ccc(CC2=NCCN2)cc1 13601107 DRNYRDOWKBEUNL-UHFFFAOYSA-N 251.717 1.408 50 1 CDGF CC(CCl)(CCl)C(=O)N[C@H]1CCCCNC1=O 42806027 FQGUKMZYKQKCCB-QMMMGPOBSA-N 281.183 1.255 50 1 CDGF CN1C(=O)C[C@](C(=O)CCl)(c2ccccc2)C1=O 169316437 IVCWKRGEERWKOE-CYBMUJFWSA-N 265.696 1.121 50 1 CDGF N#C/C(=N\OCc1ccccc1)C(=O)NCCCl 103189232 QOXVYLDJENXIOM-LFIBNONCSA-N 265.700 1.438 50 1 CDGF C[C@@H]1CC[C@H]2[C@@H](CO)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 103106477 AJPZIODYGDABEF-GRUOELOHSA-N 284.352 1.841 50 1 CDGF O=C(N/N=C/c1cc(O)cc(O)c1)c1ccc(O)cc1 220926080 VXVHZULDHJWDPO-OVCLIPMQSA-N 272.260 1.567 50 1 CDGF C[C@@]1(c2cccs2)NC(=O)N(C(=O)CCl)C1=O 169314993 WUGMCFDMILHHCK-JTQLQIEISA-N 272.713 1.281 50 1 CDGF N#CCC(=O)NN/C(=C\C(=O)C(F)(F)F)C(F)(F)F 957611479 RXZRHNYDVRWXSO-ARJAWSKDSA-N 289.135 1.098 50 1 CDGF O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccccc1 1772579882 SOSWFNWLXYFSTR-OQLLNIDSSA-N 282.259 1.225 50 1 CDGF NNC(=O)CN1C(=O)c2ccccc2N[C@H]1c1ccccc1 473136099 XAPWKEPCKBPRQZ-OAHLLOKOSA-N 296.330 1.243 50 1 CDGF COc1c(O)c(OC)c(OC)c(OC)c1/C=C/C=O 14647958 NYZCSOGYWISDAF-AATRIKPKSA-N 268.265 1.639 50 1 CDGF O=[P@@]1(N(CCCl)CCCl)OC[C@H]2CN21 5431128 PFIMHPQALJRFES-HCMJDUPASA-N 259.073 1.589 50 1 CDGF C=C(C#N)[C@H](O)c1ccc(C(=O)OC)nc1Cl 40548338 GYYHRUUIAMHHKT-VIFPVBQESA-N 252.657 1.635 50 1 CDGF COc1cc(C(C#N)=C(C#N)C#N)cc(OC)c1O 49877786 HEQXXXOWXLQCGC-UHFFFAOYSA-N 255.233 1.734 50 1 CDGF C[C@@]12O[C@@](C)([C@H]3OO[C@H]1O3)[C@H]1CCCC[C@H]2C1=O 103208151 YXYZOIHCWUVAIK-DJXZPDJGSA-N 254.282 1.554 50 1 CDGF C=C1C(=O)OC[C@@H]1[C@@H](O)C=CCCC=C(C)C=O 2356569632 OOHWBGNYBIGMAV-STQMWFEESA-N 250.294 1.558 50 1 CDGF CN(C)CCOc1ccc2nc([C@H](N)CCl)[nH]c2c1 587010915 OCQVEWKFKDBWFV-SNVBAGLBSA-N 282.775 1.742 50 1 CDGF O=P(O)(O)[C@@H](Cl)[P@@](=O)(O)c1ccccc1 13651454 TWRZNAHNKNCYQJ-ZETCQYMHSA-N 270.545 1.282 50 1 CDGF N#CC(C#N)=Cc1cnn(Cc2ccccc2)c(=O)c1 40592237 VWMBCZUVFVPJES-UHFFFAOYSA-N 262.272 1.722 50 1 CDGF Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1N 40420253 SAOBUABXRQOTSL-VIZOYTHASA-N 288.263 1.842 50 1 CDGF O=C1OC(=O)[C@H]2[C@@H]3C[C@H](COC4CCCCC4)[C@H](O3)[C@@H]12 195043454 PLCREQBMJIJQDK-QFEZGCEISA-N 280.320 1.439 50 1 CDGF N#Cc1nc2nc([C@H](Cl)CCl)[nH]c2nc1C#N 587008915 RRFUYASAZCKFLX-SCSAIBSYSA-N 267.079 1.615 50 1 CDGF NNC(=O)c1cnc(-c2ccncc2)nc1C(F)(F)F 957628803 SXHLLAXXDNPQEQ-UHFFFAOYSA-N 283.213 1.161 50 1 CDGF CC/C(=N\NC(=O)c1ccnnc1)c1ccccc1O 1772614704 IVNQSEPJHSPRSR-SFQUDFHCSA-N 270.292 1.726 50 1 CDGF COc1ccc2ccc(=O)oc2c1[C@@H](O)/C=C(\C)C=O 14636898 MFLCLMHBOLWTHH-DJYGCBNOSA-N 274.272 1.980 50 1 CDGF O=C(/N=N/C(=O)NCc1ccncc1)NCCCl 28948518 UUGOAIUXMIMDBS-FOCLMDBBSA-N 269.692 1.692 50 1 CDGF O=C(NO)N/N=C/c1cc(Br)ccc1O 27418555 OCZUILNVZWUGNI-ONNFQVAWSA-N 274.074 1.177 50 1 CDGF O=C(O[C@H]1CSS(=O)(=O)C1)c1cc2ccccc2[nH]1 96914522 WLVQOCFQFCCJRF-VIFPVBQESA-N 297.357 1.770 50 1 CDGF CN(C)c1nc(N)nc(/C(C#N)=C/[C@H]2C[C@H]3C=C[C@@H]2C3)n1 1076431 WYFBVYZBLOGOFH-CQIVVMBASA-N 282.351 1.639 50 1 CDGF Oc1cc2c(cc1O)C[C@H](NCCBr)CC2 29556510 ROHPETDCOADCAX-SNVBAGLBSA-N 286.169 1.940 50 1 CDGF C[C@@H]1CC[C@@]2(C)[C@H](CC=C(C=O)[C@]2(O)C=O)[C@@]12CO2 6437842 IKBRISACRWTWBS-BGNCJLHMSA-N 264.321 1.267 50 1 CDGF CC1=NN(CC(=O)N/N=C/c2ccccc2)C(=O)CC1 103218910 XYNIIPJCPIRJHI-OQLLNIDSSA-N 272.308 1.135 50 1 CDGF COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])o2)cc1 58599360 RGAPFJOZDDWULR-RIYZIHGNSA-N 289.247 1.960 50 1 CDGF Oc1nc(O)c2cc(CCCCCl)cnc2n1 587368898 RFPRRLBMLDSKLT-UHFFFAOYSA-N 253.689 1.998 50 1 CDGF CC1(C)CCC[C@]2(C)[C@@H]1[C@@H](O)C=C(C=O)[C@@]2(O)C=O 15053807 AMHCJQBKGMEAAJ-MXYBEHONSA-N 266.337 1.249 50 1 CDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccco2)c1 95808812 TXBQGBXZUXUZQG-RIYZIHGNSA-N 273.248 1.163 50 1 CDGF CC1=C(/C=C\C=C/C=C(\C)CC(=O)O)C(=O)OC1=O 238783698 GVPKNZKEEGUVAT-CGFWPMDESA-N 262.261 1.920 50 1 CDGF N[C@H](CCl)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587010117 GOAIHQUWAPIDJI-RXMQYKEDSA-N 258.640 1.849 50 1 CDGF Oc1ncnc2[nH]c(/C=C/CBr)nc12 586974422 WLJXJLBUWSRUJA-OWOJBTEDSA-N 255.075 1.467 50 1 CDGF CCCn1c(O)nnc1SC/C(O)=C(/C#N)C(C)=N 101841609 BQMCRTVIQFEQQZ-APJXURGLSA-N 281.341 1.861 50 1 CDGF N#CC1=C(N)[C@@H]2Cc3cccc(O)c3O[C@@H]2CC1=N 34804379 MXZDHJJEZKVATA-PRHODGIISA-N 255.277 1.472 50 1 CDGF O=C(OC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 149040621 INZJGLGPSGHIGY-UHFFFAOYSA-N 290.227 1.506 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)N[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4 195281961 LSHOKYZGSIIBMK-JZDLMRFASA-N 281.352 1.968 50 1 CDGF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)C=C(C)[C@]1(OO)CC=C(C)[C@H]21 238733994 FYRYMWMYRKGLMQ-DKBOKBLXSA-N 278.304 1.600 50 1 CDGF CCCC[C@@H](/C=N/NC(N)=O)NC(=O)OC(C)(C)C 28570529 GEVVGOJWOSVGQC-PFMRQGHBSA-N 272.349 1.724 50 1 CDGF O=C(CCl)Nc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 25965543 XUSGODCXISXICT-VWYCJHECSA-N 265.744 1.867 50 1 CDGF C[C@@H]1CC[C@@H]2C(=O)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4 195243940 GJQCRJMQTWVCTK-SHLVKXSWSA-N 282.292 1.328 50 1 CDGF O=C(CCCCCC(=O)N/N=C/c1ccccc1)NO 95809769 YBLGJENVYAHFQK-RVDMUPIBSA-N 277.324 1.593 50 1 CDGF C=C1CC[C@@H]2[C@H](C=C(C)[C@H](O)C[C@H]1OO)OC(=O)[C@@]2(C)O 2356743229 LXPUHYVVRLPYNR-NTASLKFISA-N 298.335 1.185 50 1 CDGF C[C@@]12CC[C@@H]3CCC[C@H]4CC(=O)O[C@@H](O1)[C@@]34OO2 253646338 NGQPRIKIGQHDJB-XZPDDHLCSA-N 254.282 1.903 50 1 CDGF O=C1C=C[C@@]2(O1)O[C@H](c1ccccc1)[C@@H](O)[C@@H]2Cl 653735686 UIGZKCGIKQGGDZ-FVCCEPFGSA-N 266.680 1.536 50 1 CDGF C[C@@]12CC[C@H]3CCC[C@@H]4CC(=O)O[C@H](O1)[C@]34OO2 100863262 NGQPRIKIGQHDJB-HFULGKRXSA-N 254.282 1.903 50 1 CDGF O=[P@@]1(N(CCCl)CCCl)OC[C@@H]2CN21 5431127 PFIMHPQALJRFES-DDYSSNDLSA-N 259.073 1.589 50 1 CDGF N=C(CSS(=O)(=O)O)N[C@@H]1C[C@@H]2CC[C@@H]1C2 195504182 MTXZZJCYHSYXTB-BWZBUEFSSA-N 264.372 1.278 50 1 CDGF CC(=O)NCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 121160041 WDJGDEJJLYYUGT-UHFFFAOYSA-N 266.253 1.417 50 1 CDGF O=C(/C(=N\O)n1cncn1)[C@H]1CCCC[C@@H]1Cl 72135706 LFEQFMAIHWENBM-PMLQNERJSA-N 256.693 1.281 50 1 CDGF N=c1[nH]ccc2nc(/C=C/CBr)[nH]c12 586974248 UBABUUTWKAOQRX-OWOJBTEDSA-N 253.103 1.779 50 1 CDGF CC(C)(C)OC(=O)Nc1cccc2cc(B(O)O)sc12 1857589113 PYJZTXHRGONIBW-UHFFFAOYSA-N 293.153 1.928 50 1 CDGF CC1(C)C=CC(=O)[C@]2(C)OO[C@H]3C[C@@]12CC[C@]3(O)CO 2356393565 NELFNNHUMIOVCO-MXAVVETBSA-N 282.336 1.134 50 1 CDGF COc1cc(O)c2c(=O)oc(C[C@H](O)CCl)cc2c1 2356448231 VFFGPZNMSGJRRP-QMMMGPOBSA-N 284.695 1.649 50 1 CDGF C=CC[S@@](=O)C/C=C/SSC[C@H](N)C(=O)O 13309449 URBPKPSYQPHFAT-NOPPDTDPSA-N 281.424 1.228 50 1 CDGF endogenous,in-man C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(OO)[C@H]21 28536655 GPWOVUKAMABICF-WUDKWMPASA-N 280.320 1.968 50 1 CDGF CC(=O)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@@]3(C)OO[C@]21[C@H](OC=O)O3 42875371 ZPLAEYFSCSICSG-UDYJRIAMSA-N 298.335 1.964 50 1 CDGF CC#CC#CC=C1O[C@]2(CCCCO2)[C@@H](O)[C@@H]1Cl 2356638455 DMMBZMGXTNBDKO-HZSPNIEDSA-N 266.724 1.792 50 1 CDGF CN1CCN(P(=O)([N@]2CC2(C)C)[N@]2CC2(C)C)CC1 1857536054 PJMMLRSHMRTPHE-IAGOWNOFSA-N 286.360 1.530 50 1 CDGF NC(=O)c1cccc(OCCCBr)c1 96923057 BEBXEIYCYBRABV-UHFFFAOYSA-N 258.115 1.949 50 1 CDGF NC1=N[C@@H](Cl)c2c(ncn2C/C=C/CCl)N1 27429321 GOHDBTRNYPMQSC-QOHHWTFISA-N 260.128 1.656 50 1 CDGF C=C1C(=O)O[C@H]2[C@@H]3[C@@]4(CC[C@H]12)COO[C@@H]4CC[C@@]3(C)O 2356421196 BXNUUCLSISCEEV-RQVRSSQJSA-N 280.320 1.356 50 1 CDGF O=C(N/N=C/c1ccc[nH]1)[C@@H]1Cc2ccccc2O1 84738855 MXYHKQHPICRNGR-WFSQQTBHSA-N 255.277 1.469 50 1 CDGF C[C@H]1OC2(CCN(C)CC2)C/C1=N\NC(=O)C(C)(C)C 26566849 PMTKYBAYTPAYOQ-VFJWTBQQSA-N 281.400 1.778 50 1 CDGF C[C@](O)(C=CCl)[C@@H]1C[C@@H](Br)[C@](C)(O)CO1 2356637735 CXSUPLDYPUBCTI-XFWSIPNHSA-N 299.592 1.793 50 1 CDGF C[C@]12CC[C@@H]3CCC[C@@H]4CC(=O)O[C@@H](O1)[C@]34OO2 58504500 NGQPRIKIGQHDJB-TUBUOCAGSA-N 254.282 1.903 50 1 CDGF CC1=C[C@@H]2OO[C@]13[C@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]3(C)C2=O 59287545 VHVVJOAHGVSMII-CXCXHPLRSA-N 278.304 1.562 50 1 CDGF CNc1ncccc1C(=O)N/N=C/c1cccnc1 98083736 DYLZTUJUJWUIRS-RQZCQDPDSA-N 255.281 1.282 50 1 CDGF CC1=C(C=O)[C@@H](OC(=O)/C=C(/C)CO)C=CC1(C)C 238785875 BPLZKDZRFJFGCI-SZNGSJQDSA-N 264.321 1.948 50 1 CDGF COC(=O)N/N=C/c1ccc2c(c1)[n+](=O)c(C)c(C)n2O 377848884 SSURSTALIFWFKQ-VGOFMYFVSA-O 291.287 1.100 50 1 CDGF CCNC(=S)NNC(=O)c1nsc2ccccc12 5734151 AOSIUPVZBRFSCU-UHFFFAOYSA-N 280.378 1.425 50 1 CDGF C=CC[S@](=O)CC=CSSC[C@@H](N)C(=O)O 2356471374 URBPKPSYQPHFAT-BCTVWOGZSA-N 281.424 1.228 50 1 CDGF NS(=O)(=O)c1cccc2nc([C@H](Cl)CCl)[nH]c12 587009288 ZKAMTPHTJFYIOC-RXMQYKEDSA-N 294.163 1.729 50 1 CDGF CC[C@H]1CO[C@H]([C@@H](C)I)O1 11680571 IUKYFRLSABZRDA-VQVTYTSYSA-N 256.083 1.961 50 1 CDGF in-man N#Cc1ccccc1/C=N/NC(=O)c1ccncc1 40380370 CRZNGFOOQVQWRG-LICLKQGHSA-N 250.261 1.717 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]3(CO3)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4 43278997 BWDWMLPIQXEDCE-AFJJVBLESA-N 298.335 1.320 50 1 CDGF CN(C)CCSSCCNC(=O)Cc1ccncc1 618009790 IVJGRUVIISCWGU-UHFFFAOYSA-N 299.465 1.683 50 1 CDGF Nc1cc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2cc1N 586906040 HDNCVDFPZNHWPT-UHFFFAOYSA-N 294.270 1.705 50 1 CDGF CC1(C)CCC[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@H]13 2356669609 HSOMCASDHSVRLX-MCYUEQNJSA-N 264.321 1.820 50 1 CDGF CS(=O)(=O)SCCOC(=O)Nc1ccccc1 299862104 JEYKLRWDRZBDKS-UHFFFAOYSA-N 275.351 1.928 50 1 CDGF C/C(=N/NC(=O)CCCN)c1cccc(Cl)c1 103195698 HLDXMTWANLHQFR-DHDCSXOGSA-N 253.733 1.919 50 1 CDGF O=C(N[C@H](CO)[C@@H](F)c1ccccc1)C(Cl)Cl 26575210 WGWSVZIUSDKIRG-BDAKNGLRSA-N 280.126 1.978 50 1 CDGF N=C(CSS(=O)(=O)O)N[C@@H]1C[C@H]2CC[C@@H]1C2 31723360 MTXZZJCYHSYXTB-XLPZGREQSA-N 264.372 1.278 50 1 CDGF C=C1C(=O)O[C@H]2C[C@@](C)(OO)C3=CC[C@@](C)(O)[C@H]3C[C@@H]12 238735922 LTPWXJPRGRSAIO-CPSKLWFRSA-N 280.320 1.824 50 1 CDGF C[C@H]1C=C(C=O)[C@@H](C=O)[C@H](O)[C@H]2CC(C)(C)C[C@@H]21 100073680 XXMVNOYKYOCDTD-JWZAGAIZSA-N 250.338 1.990 50 1 CDGF in-man O=C(CC(=O)NN=C1CCCC1)NCCc1ccccc1 6998726 QJSPOGDKIAMFFJ-UHFFFAOYSA-N 287.363 1.782 50 3 CDGF CC(=O)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@]3(C)OO[C@]21C(=O)O3 101625747 CKWHFVPMPAPBRL-JOHKGCTHSA-N 268.309 1.992 50 1 CDGF C[C@@H]1CC[C@H]2[C@](C)(O)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 101623955 MEVHFPBUUJOFHY-VKXHGUSDSA-N 298.335 1.510 50 1 CDGF O=C(O[C@@H]1CSS(=O)(=O)C1)c1cc2ccccc2[nH]1 96914521 WLVQOCFQFCCJRF-SECBINFHSA-N 297.357 1.770 50 1 CDGF CS(=O)(=O)N1C[C@H](CCl)c2ccc(O)cc21 6006674 NKRUFEUYGKNSDG-ZETCQYMHSA-N 261.730 1.494 50 1 CDGF NNC(=O)/C(O)=C\C1=NC2(CCCC2)Cc2ccccc21 101956812 GDUFQVSKMKRBBJ-NTEUORMPSA-N 285.347 1.776 50 1 CDGF C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CCl)cc1 27889184 UAQNTRGDKCVWEP-QMMMGPOBSA-N 279.727 1.724 50 1 CDGF C=C1CC[C@@H]2[C@H](C=C(C=O)CC[C@@H]1O)[C@]2(C)CO 2356566794 UHXIFLXDRFQACV-CBBWQLFWSA-N 250.338 1.847 50 1 CDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cncnc1 1857541927 YOKJNCSANPAQNM-XLUWADSXSA-N 284.231 1.860 50 1 CDGF CC1(C)C=C2[C@H](O)C(C)(C)C(=O)C(C)(C)[C@]2(O)OO1 2356393531 MKPFXICTVKHFPB-LKFCYVNXSA-N 270.325 1.338 50 1 CDGF CC1=C(C(=O)O)[C@@H]2C=C(C=O)[C@]3(C=O)C[C@@]3(C)[C@H]2C1 2356435421 YUNUPXLLGHNNNK-FDRIWYBQSA-N 260.289 1.758 50 1 CDGF C[C@@H]1[C@H]2C=C[C@@](C)(OO2)[C@]1(C)CCC1=C[C@@H](O)OC1=O 2356389859 JUWDFVVQRRCPAB-USTATANYSA-N 280.320 1.870 50 1 CDGF C/C(=N\NC(=O)N/N=C(\C)c1ccccn1)c1ccccn1 17257284 CBUHUPNGOTYTLJ-GDAWTGGTSA-N 296.334 1.924 50 1 CDGF C[C@@H]1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)CC[C@@H]21 2356522979 BECWIFDDQFURDK-ZLKJLUDKSA-N 264.321 1.782 50 1 CDGF O=NN(CCCl)C(=O)N[C@H]1CC[C@H](CC(=O)O)CC1 102971454 RGSCZHWAYJQOJX-DTORHVGOSA-N 291.735 1.952 50 1 CDGF Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)CCl)cc1 3624415 IPACIBZWFYEXRK-VIFPVBQESA-N 275.757 1.470 50 1 CDGF O=C1C[C@@H](Cl)[C@@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H]2O1 34487779 OXSPAARCIVSMEO-XTAFZBPGSA-N 268.696 1.410 50 1 CDGF CC(=O)N[C@@H](C)C(=O)N(C)/N=N/c1ccc(C(C)=O)cc1 40938197 YRFWGKJHRRRDHT-DKIZVAMUSA-N 290.323 1.871 50 1 CDGF CC=C(Cl)C1=C(Cl)C(=O)[C@H](Cl)[C@@]1(O)C(=O)OC 2356563090 PSKFUYJUFHLCDN-WCBMZHEXSA-N 299.537 1.716 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2c(Cl)ncnc2[nH]1 587009387 CQDZFAVVRYNHAY-UHFFFAOYSA-N 288.138 1.596 50 1 CDGF C[C@H](N)[C@@]1(CCl)c2ccsc2CCN1C(N)=O 962719557 XGPNRHKANTZJSA-CPCISQLKSA-N 273.789 1.466 50 1 CDGF O=C(CCCCC(=O)NN=C1CCCCCC1)NO 95808419 RNVKORCNJNPSJT-UHFFFAOYSA-N 269.345 1.879 50 1 CDGF Cc1occc1C(=O)N/N=C\c1cccc(O)c1O 299865962 UXGSIEQKDZSSHO-AUWJEWJLSA-N 260.249 1.763 50 1 CDGF NNC(=O)c1ccc2nc([C@@H]3CCCC(=O)CC3)[nH]c2c1 586885804 NZYVNHRMYFVTHN-SECBINFHSA-N 286.335 1.783 50 1 CDGF CC(=CC(=O)O[C@H]1C=CC(C)(C)C(C)=C1C=O)CO 2356515815 BPLZKDZRFJFGCI-ZDUSSCGKSA-N 264.321 1.948 50 1 CDGF C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@]1(OO)CC=C(C)[C@H]21 238768640 DWMSVEWNVCVBJO-IHWVXMPCSA-N 278.304 1.600 50 1 CDGF N#C[C@@H](C(=O)O)[C@@H]1C(=O)N(CCCl)c2ccc(F)cc21 100947763 VIAHQDYTSXHVMJ-MWLCHTKSSA-N 296.685 1.719 50 1 CDGF O=C(O[C@H]1CC[C@@H]2OO[C@@H]1O2)c1ccc([N+](=O)[O-])cc1 195509897 MVGQRQHLQWUYRF-NHCYSSNCSA-N 281.220 1.545 50 1 CDGF Cc1ccnc2[nH]c(CCNC(=O)CBr)nc12 586971709 XHFBQMLOTXULSD-UHFFFAOYSA-N 297.156 1.320 50 1 CDGF CC[C@@H](C)[C@@H](N)C(=O)N/N=C\c1cccc2nccnc12 15952684 FRWLQEHHIHWBHR-HALKFHPTSA-N 285.351 1.453 50 1 CDGF CC=C(CO)C(=O)O[C@@H]1C=C(C=O)C(C)(C)C=C1C 2356537431 SLBKZWFCXYMLKC-CYBMUJFWSA-N 264.321 1.948 50 1 CDGF C=C1[C@H](O)[C@H](O)CC(C)(C)[C@@]12CC=C(C=O)CC2 2356550061 BAMRASWZSGKHNY-VNHYZAJKSA-N 250.338 1.990 50 1 CDGF O=C(N/N=C/c1cc(O)ccc1O)c1ccc(O)cc1 28565351 XVFOKUVCSHJVIN-OVCLIPMQSA-N 272.260 1.567 50 1 CDGF CO[C@H]1O[C@]2(C)CC[C@H]3CCC[C@@H](CCO)[C@]13OO2 38158732 OWYLKXOIOZBQJW-QMVSFRDZSA-N 272.341 1.985 50 1 CDGF C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NC[C@@H](N)CCO 40900772 QRTBWRPXUZOPJH-RHICHBDMSA-N 294.395 1.240 50 1 CDGF O=C1OC(=O)[C@H]2[C@@H]3O[C@@H](C=C3COC3CCCCC3)[C@@H]12 169311549 SDYLONOACYEYFS-UMSGYPCISA-N 278.304 1.359 50 1 CDGF O=[P@@]1(c2ccccc2)NC[C@H](Br)CO1 1557628 PROPPBUGOOTKQN-RMLUDKJBSA-N 276.070 1.888 50 1 CDGF COC(=O)c1cc2nc(CBr)[nH]c2cn1 586972098 GIQSUAFWFGIBBP-UHFFFAOYSA-N 270.086 1.639 50 1 CDGF Cc1ccnc2[nH]c(C(C)(C)NC(=O)CCl)nc12 587009598 NBGNVOQUHXKHNY-UHFFFAOYSA-N 266.732 1.856 50 1 CDGF CCc1nc2nc(O)nc(O)c2cc1CCBr 587367126 SYPCWPNEMQYOTN-UHFFFAOYSA-N 298.140 1.936 50 1 CDGF COC(=O)[C@H](Cl)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587416936 GPKBCSHBARVOSF-DYLAAIIWSA-N 296.706 1.592 50 1 CDGF O=C(NNc1ncnc2sccc12)c1ccccn1 1772585144 BUBFHMGGWVNULN-UHFFFAOYSA-N 271.305 1.843 50 1 CDGF CCc1nc2nc(O)nc(O)c2cc1CCCl 587368493 KUJROKIIYJMZPR-UHFFFAOYSA-N 253.689 1.780 50 1 CDGF CSc1nn(C)c(NCCCN=C=S)c1C#N 103273986 AWLDLZJWXSXGOM-UHFFFAOYSA-N 267.383 1.918 50 1 CDGF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CCC(=C)[C@]3(OO)C[C@@H]12 2356495031 BQOHWXIYPOOARZ-PGKPSXLWSA-N 280.320 1.824 50 1 CDGF OC[C@@H]1CCCCC12OOC1(CCCC[C@@H]1CO)OO2 43706388 ZJKQKLOKJFCKQJ-VTXSZYRJSA-N 288.340 1.654 50 1 CDGF O=C1OC(=O)[C@@H]2[C@H]3O[C@@H](C[C@H]3COC3CCCCC3)[C@@H]12 253634147 PLCREQBMJIJQDK-UPXOXWNWSA-N 280.320 1.439 50 1 CDGF O=C1CCC(c2ccc(NC(=O)CCCl)cc2)=NN1 27888585 HDCHOYAFNYMBSR-UHFFFAOYSA-N 279.727 1.868 50 1 CDGF CC1=C2[C@H](C[C@]3(C)C(=C(C=O)[C@@H]4C[C@H]43)[C@H]2O)OC1=O 2356701107 UGOMZSBOIHRNKE-XDRQVNEASA-N 260.289 1.144 50 1 CDGF CC(C)(OO)C1=C[C@H]2[C@](C)(O)[C@@H](O)CC[C@]2(C)CC1=O 85923477 OZHLHSCNOYPWHJ-OSRDXIQISA-N 284.352 1.682 50 1 CDGF NNC(=O)CSc1nccc(-c2ccccc2F)n1 2548595 KRNCUMIVCGUNAB-UHFFFAOYSA-N 278.312 1.365 50 1 CDGF COCCNC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1 35875267 VUWKFHRMHIUJJM-VGOJYEASSA-N 282.256 1.132 50 1 CDGF CN(C)CCSSCCNC(=O)CC(F)(F)F 618009785 IOKWRIZPGWCWOP-UHFFFAOYSA-N 290.376 1.998 50 1 CDGF COC(=O)c1ccc2nc([C@H](N)CCl)[nH]c2c1 587010260 HMDBOQPTVBPZIH-SSDOTTSWSA-N 253.689 1.588 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)CC(C=O)=CCC1 2356456601 KRZGCHYWKCSEMT-RUZUBIRVSA-N 264.321 1.781 50 1 CDGF C=CCNC(=O)CC(=O)N/N=C/c1cccc(C)c1 6999126 UBSMJOMPMQOSET-MHWRWJLKSA-N 259.309 1.137 50 3 CDGF CC[C@]1(C(=O)OC(C)=O)CC(=O)c2cc(C)cc(N)c2O1 587398482 DFAIJOCAOOOBFW-OAHLLOKOSA-N 291.303 1.781 50 1 CDGF O=C(O)[C@H]1CCC[C@@H](N(CCCl)CCCl)[C@@H]1O 64485732 DFPWIUHXYMAWCY-IVZWLZJFSA-N 284.183 1.380 50 1 CDGF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)(OO1)[C@H]23 238788991 HUXBJEGFQKYIMS-WSKMSCCKSA-N 280.320 1.354 50 1 CDGF C[C@@H]1c2c(O)cc(=O)c(=O)[nH]c2C[C@H](Cl)[C@H]1Cl 14300261 FQKKGPBRZZWBQU-JUVKHROJSA-N 276.119 1.315 50 1 CDGF C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C/C(C=O)=C\CC1 169649002 KRZGCHYWKCSEMT-RYLXDPBVSA-N 264.321 1.781 50 1 CDGF O=C(/N=C1\SSC2=NCCN21)c1ccco1 34028249 QGLQDGIYNVSVBA-LUAWRHEFSA-N 253.308 1.842 50 1 CDGF O=C(O)CCCCCC(=O)N/N=C/c1nccs1 95808659 AVVZYSJHFYHXSK-MDWZMJQESA-N 269.326 1.628 50 1 CDGF NNC(=O)c1ccc(OCCCc2c[nH]cn2)cc1 13813087 QETUFHPBZVAIGS-UHFFFAOYSA-N 260.297 1.025 50 1 CDGF C/C(NNC(=O)c1ccoc1C)=C1/C=CC=CC1=O 104004083 STBONDNFAGTQJE-PKNBQFBNSA-N 258.277 1.792 50 3 CDGF O=C(N[C@H](CO)[C@H](F)c1ccccc1)C(Cl)Cl 26575213 WGWSVZIUSDKIRG-RKDXNWHRSA-N 280.126 1.978 50 1 CDGF CN(C)CCSSCCCNC(=O)c1cnc[nH]1 618009754 HVVPPQUEEVMEAO-UHFFFAOYSA-N 288.442 1.473 50 1 CDGF COc1cc2c(cc1OC)O[C@@H]1C=C(N)C(C#N)=C(N)[C@@H]1C2 101011843 HLNVUAYSPJVOQW-NOZJJQNGSA-N 299.330 1.216 50 1 CDGF O=C(NCCCl)N(CCCO)C1CCCCC1 26398857 VVZDLCQBUQSJHB-UHFFFAOYSA-N 262.781 1.952 50 1 CDGF C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@]1(O)C=C[C@@]2(C)OO 238756381 RIWSVTDIMBKNHT-OOAGNDBOSA-N 280.320 1.680 50 1 CDGF N#Cc1cc(-c2nc3ccc(C(=O)NN)cc3[nH]2)ccc1O 587187290 GHNOURDLIRSQGF-UHFFFAOYSA-N 293.286 1.411 50 1 CDGF CC1=C(C(=O)O)[C@@H]2C=C(C=O)[C@]3(C=O)C[C@@]3(C)[C@@H]2C1 2356435422 YUNUPXLLGHNNNK-HKCMKHECSA-N 260.289 1.758 50 1 CDGF O=C(O)[C@H]1CCC[C@H](N(CCCl)CCCl)[C@H]1O 64746490 DFPWIUHXYMAWCY-GUBZILKMSA-N 284.183 1.380 50 1 CDGF COC(=O)C(=O)[C@@H](Cl)[C@@]1(C)NCCc2c(C)ccnc21 963082198 ASTKQTHNBLISQK-BXUZGUMPSA-N 296.754 1.100 50 1 CDGF O=C(N/N=C\c1ccccn1)c1ccc([N+](=O)[O-])cc1 5705232 SSGCHTFAHFBUJG-DHDCSXOGSA-N 270.248 1.754 50 1 CDGF O=c1nc2c(nc3ccccc13)N(O)C[C@@H](Cl)C2 169693382 RHPCSDWEECHHHP-ZETCQYMHSA-N 263.684 1.349 50 1 CDGF C/C(=N\NC(=O)NCCCC(=O)O)c1cccc(N)c1 28642944 QFNXJUSLJLRDPM-CXUHLZMHSA-N 278.312 1.157 50 1 CDGF CC1(C)CC[C@H](O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@@H]3O 2356722393 GEWREVZHQQLGGO-JZKMBYMZSA-N 256.342 1.788 50 1 CDGF COC(=C\C=C(/C=C/C=O)OC)/C=C(\C=O)OC 238789475 ZENJQNWOHJRSIM-JJUCWABVSA-N 252.266 1.531 50 1 CDGF CCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1O 1772613412 SCSPOQGVCIQNDQ-LICLKQGHSA-N 285.303 1.950 50 1 CDGF COc1cc2c3c(c1)O[C@H](/C(C#N)=C\N(C)C)[C@@H](C2)C3=O 587428604 KPRAXBDIOFQTQX-HPXBAOQBSA-N 284.315 1.780 50 1 CDGF N=c1cc2nc(/C=C/CBr)[nH]c2c[nH]1 586973488 KKKHFTZBRNDUBF-OWOJBTEDSA-N 253.103 1.779 50 1 CDGF C[C@@H]1CC[C@H]2C(=O)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]32OO4 169340741 GJQCRJMQTWVCTK-FPBIPWLNSA-N 282.292 1.328 50 1 CDGF O=C1C=Cc2ccccc2/C1=C/NNC(=O)C1CC1 33900518 XWKKBFQFWWJRNL-LCYFTJDESA-N 254.289 1.654 50 3 CDGF NS(=O)(=O)c1ccc2nc([C@H](Cl)CCl)[nH]c2c1 587008934 SHRDKXHFMPINSG-ZCFIWIBFSA-N 294.163 1.729 50 1 CDGF C[C@@H]1CC[C@H]2[C@@](C)(CO)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 103024827 HTFOUQNUBKRUNT-NGOQWVGTSA-N 284.352 1.983 50 1 CDGF C[C@H](Cl)C(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 27630525 OAMRTMCLWYTVGB-QMMMGPOBSA-N 279.727 1.867 50 1 CDGF NNC(=O)c1ccc2nc(C(F)(F)C(F)F)[nH]c2c1 587089126 KALNYVVUMUVVPO-UHFFFAOYSA-N 276.193 1.523 50 1 CDGF C[C@@H]1CC[C@H]2C(=O)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4 195243950 GJQCRJMQTWVCTK-IUZLWMSASA-N 282.292 1.328 50 1 CDGF NNC(=O)c1ccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c1 587093989 XLHZPSLSIIREIY-BQBZGAKWSA-N 284.241 1.832 50 1 CDGF CCOC(=O)[C@H](Cl)c1nc2nc(O)nc(O)c2cc1C 587366677 OYNGAKFIPDSTKB-SSDOTTSWSA-N 297.698 1.587 50 1 CDGF C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2C(=O)C/C(C=O)=C\CC1 153511109 ZHAFMPQRRXIWJC-VZFYYNOBSA-N 262.305 1.989 50 1 CDGF N=c1[nH]c2nc([C@@H](Cl)CCl)nc-2c(Cl)[nH]1 587007950 JKJZSCWXGITDKL-REOHCLBHSA-N 266.519 1.889 50 1 CDGF COc1cc(C#N)c(OC)n1-c1ccnc(CCl)n1 587941384 UOZXTEPTZSRLSM-UHFFFAOYSA-N 278.699 1.895 50 1 CDGF CC1=C(C=O)[C@H]2[C@@H](C(C)(C)O)CC[C@]1(C)[C@H]2CO 15268862 QFJIUZRBPKWCLG-ABHRYQDASA-N 252.354 1.927 50 1 CDGF N=c1cc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c[nH]1 586906107 JJSGHIREZSSYGV-UHFFFAOYSA-N 280.243 1.348 50 1 CDGF Cc1cc(N)c2c(c1)C(=O)C[C@H](/C(C#N)=C/N(C)C)O2 587386877 MLUCGWJAZZWSIJ-QSYFUGGGSA-N 271.320 1.880 50 1 CDGF CC/C(=N\NC(=O)c1cnccn1)c1ccccc1O 1772585452 KOCYCVJGYCKNMT-GZTJUZNOSA-N 270.292 1.726 50 1 CDGF O=C1C=CC(=O)c2c(O)nc(CBr)nc21 17176762 BZVJZLZRJOJGMJ-UHFFFAOYSA-N 269.054 1.012 50 1 CDGF O=C(N/N=C/c1cc(O)ccc1O)c1cccnc1 28565375 LQNWAGBDPGCKMS-OVCLIPMQSA-N 257.249 1.257 50 1 CDGF C=C(C[C@@H]1C[C@@H](C)C(=O)O1)[C@H](C[C@H]1COC(=O)C1=C)OO 2356785168 RVCYZETYOBPXIA-MGAJPHDKSA-N 296.319 1.862 50 1 CDGF O=C(O)CN=C1C(=O)c2ccccc2C(=O)[C@H]1Cl 2356876571 ZLZYIHIXAJHKCY-VIFPVBQESA-N 265.652 1.199 50 1 CDGF CC[n+]1cccc(C(=O)N(CCCl)CCCl)c1 98083340 ZLWOYRGCTUSJIZ-UHFFFAOYSA-N 276.187 1.914 50 1 CDGF CCOC(=O)c1ccc(C(=O)/C(C#N)=C2\CCCN2C)[nH]1 1654369 QXVWJDXOTBOIAS-JLHYYAGUSA-N 287.319 1.877 50 1 CDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@@]1(OO)CC=C(C)[C@@H]21 2356446307 DWMSVEWNVCVBJO-KDBYPZKRSA-N 278.304 1.600 50 1 CDGF NNC(=O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587085790 IDBNNGGJOSBUKS-UHFFFAOYSA-N 288.698 1.277 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@H](C)[C@H]2CCC(C=O)=CC[C@H]1O 2356389185 KVDCMKYALKIZID-ZRJCITRHSA-N 264.321 1.781 50 1 CDGF O=C(N/N=C/c1ccc(O)cc1)Nc1nnc(S)s1 28863618 KLJFSUKNUPWZKI-VZUCSPMQSA-N 295.349 1.688 50 1 CDGF C=C1C(=O)O[C@@H]2C3=C(C)[C@H](OO)C[C@@H]3[C@@](C)(O)CC[C@@H]12 2356598962 HVRBDAXHRMIPTA-UWSPEPLBSA-N 280.320 1.824 50 1 CDGF CC(C)(NC(=O)CCl)c1nc2cc(F)cnc2[nH]1 587009522 JMWSOKYECPVQLT-UHFFFAOYSA-N 270.695 1.687 50 1 CDGF C=C1C(=O)O[C@@H]2/C=C(/C=O)CC/C=C(/C(=O)OC)CC[C@@H]12 14453694 UYKVDFBLIJFVRL-LAKFIWCKSA-N 290.315 1.883 50 1 CDGF CC#CC#CC#CC#CC=C[C@H](CCl)OC(C)=O 2356741826 UTMZNVUZCHQAML-OAHLLOKOSA-N 258.704 1.747 50 1 CDGF N#CC1=C(N)[C@H]2Cc3ccc(O)cc3O[C@@H]2CC1=N 34804489 DQVHGTZZFYOEQW-TVQRCGJNSA-N 255.277 1.472 50 1 CDGF C[C@@H](Br)c1ccc2c(O)nc(O)nc2n1 587365678 GDOCJFQTUVCJDI-SCSAIBSYSA-N 270.086 1.892 50 1 CDGF O=C1[C@@H]2C=CC([N+](=O)[O-])=C3C=CC=C([C@@H]32)N1CCCl 28713267 MXOKJSUEUGFPLH-SKDRFNHKSA-N 278.695 1.854 50 1 CDGF O=C(Cc1cccc(O)c1)N/N=C1\C(=O)Nc2ccccc21 72141514 GCYNDJDCVCIGQW-UHFFFAOYSA-N 295.298 1.407 50 1 CDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1cccnc1 40848356 VFWWPRSZDQKOSU-CYBMUJFWSA-N 284.319 1.299 50 1 CDGF CCOC(=O)[C@H](Cl)c1ccc2c(O)nc(O)nc2n1 587367543 YETLFZBYZXEFAK-SSDOTTSWSA-N 283.671 1.279 50 1 CDGF C[C@@H]1CC[C@@H]2CC(=O)O[C@@H]3O[C@@H]4CC[C@@H]1[C@]32OO4 100861981 WXFFNXIOIMLRPI-JAZDEQKSSA-N 254.282 1.759 50 1 CDGF C[C@@H]1CC[C@@H]2[C@@]34OO[C@@](C)(CC[C@@H]13)O[C@@H]4OC(=O)[C@]21CO1 169338051 YRHDWSONYNOKDK-PXEZCSAHSA-N 296.319 1.528 50 1 CDGF C[C@@H]1CC[C@H]2[C@]34OO[C@@](C)(CC[C@@H]13)O[C@@H]4O[C@@H](O)[C@]21CO1 101272021 BWDWMLPIQXEDCE-LCUBDXMPSA-N 298.335 1.320 50 1 CDGF CN(N=O)C(=O)N[C@@]1(C(=O)O)C[C@H]1c1ccccc1 1857591762 HRAQOWLQTTUJES-CABZTGNLSA-N 263.253 1.320 50 1 CDGF CO[C@H]1CC[C@@H](NC(=O)N(CCCl)N=O)CC1 101106093 OFRJHUDMLXBUDY-KYZUINATSA-N 263.725 1.876 50 1 CDGF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@@]1(O)C=C[C@@]2(C)OO 2356539535 RIWSVTDIMBKNHT-NMAMFNKQSA-N 280.320 1.680 50 1 CDGF CCOC(=O)CCC(OOC(C)(C)C)(C(C)=O)C(C)=O 95553323 HYITYIWJEODPFE-UHFFFAOYSA-N 288.340 1.993 50 1 CDGF CC(=CC(=O)O[C@@H]1C=CC(C)(C)C(C)=C1C=O)CO 2356515814 BPLZKDZRFJFGCI-CYBMUJFWSA-N 264.321 1.948 50 1 CDGF O=C(NO)N/N=C/c1cc(Cl)cc(Cl)c1O 27412046 MKSXBJJBRMGIJI-QDEBKDIKSA-N 264.068 1.721 50 1 CDGF CC(C)(C)c1ccc(C(=O)Nc2ccc(B(O)O)cc2)cc1 404918735 RVLDJYQKQSYHLH-UHFFFAOYSA-N 297.163 1.916 50 1 CDGF O=C(/N=C1\SSC2=NCCN21)c1ccno1 34002881 HNRVVROLZFFOOS-FLIBITNWSA-N 254.296 1.237 50 1 CDGF N[C@H](CCl)c1nc2cc(Br)cnc2[nH]1 587011427 RVWWHWNDOVFRSV-RXMQYKEDSA-N 275.537 1.959 50 1 CDGF Cc1cncc2nc(CCNC(=O)CBr)[nH]c12 586970484 BRAIATRVBQGAPZ-UHFFFAOYSA-N 297.156 1.320 50 1 CDGF CCCCC[C@@H]1OO[C@H](CC(=O)OCC)[C@H]2O[C@@H]12 66260099 HIVLLLCMDGBGTC-JULQROHOSA-N 258.314 1.986 50 1 CDGF CC(C)[C@]12OO[C@](C)(C[C@@H]1O)C1=C([C@H](C)CC1=O)[C@H]2O 70455008 DJCYVGGVILUPNY-MTVVJKOXSA-N 282.336 1.133 50 1 CDGF biogenic,in-vitro C[C@@H]1C=C(C=O)[C@@H](CO)[C@H](O)[C@H]2CC(C)(C)C[C@H]12 85876782 MABZIKXHSLOMDZ-RGCYKPLRSA-N 252.354 1.783 50 1 CDGF in-man CN(C)C(=O)/C(C#N)=C/CCCCC[S@](C)=O 1857552192 MPPOXOBTKFAGFV-YRYLYKBFSA-N 256.371 1.463 50 1 CDGF CCC(=O)N/N=C1\CC2(CCN(C)CC2)O[C@@H]1C 26567230 IQRFTYXNMGMBEJ-PIYPRNMZSA-N 253.346 1.142 50 1 CDGF CC1=C[C@@H]2OC(=O)[C@H](C)[C@H]2C(=O)CC(C=O)=CCC1 2356657964 ZHAFMPQRRXIWJC-SWHYSGLUSA-N 262.305 1.989 50 1 CDGF O=C(N[C@@H](Cc1ccccc1)B(O)O)c1ccccc1 169973900 LSNUAKIEJUFDKP-AWEZNQCLSA-N 269.109 1.040 50 1 CDGF C[C@H](Br)c1nc2ccc(-n3cnnn3)cc2[nH]1 587009211 XLSIEXCWOYHBLI-LURJTMIESA-N 293.128 1.995 50 1 CDGF