smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCn1c(SCC(=O)N(CCC)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 10093497 YDEGDIKHTSLZQD-OAHLLOKOSA-N 435.571 2.100 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 13685237 NEVZGRUIJXPPOY-SFHVURJKSA-N 430.530 2.009 30 40 IEEB Cc1ccc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2c1C 20151300 ILWYJFDKRJZIMO-UHFFFAOYSA-N 426.590 2.322 30 40 IEEB CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)Nc2ccccc2C(=O)OC)nc1 95455165 ZMHNVAAWMNZVSS-INIZCTEOSA-N 430.486 2.145 30 40 IEEB CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 254458881 XSFJVAJPIHIPKU-NRCITSIWSA-N 434.504 2.275 30 40 IEEB COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1OC 13725050 GYLALTIDJHDTON-HXUWFJFHSA-N 442.516 2.194 30 40 IEEB CC(C)n1c(SCC(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)nnc1N(C)C 72313691 UATSHZRFYZVNKT-GOSISDBHSA-N 427.578 2.426 30 40 IEEB N#Cc1c2c(n(C[C@@H]3CCCO3)c1NC(=O)Cn1cnc3cnccc3c1=O)CCCC2 96003393 HDPSYWJQKSPMCM-HNNXBMFYSA-N 432.484 2.161 30 40 IEEB Cc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1C 9351634 VHTBIAFJCQAYRD-MRXNPFEDSA-N 429.498 2.414 30 40 IEEB C#CCN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21 15320651 NIBUEQGREKBPNM-QNGCPFJASA-N 445.544 2.392 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1 20103279 JHUWRQZLANNZKU-NRFANRHFSA-N 438.480 2.311 30 40 IEEB N#Cc1c(N2CCN(C(=O)CN3CCOCC3)CC2)nc(-c2ccccc2)c2c1CCC2 20589966 IXZJAQAGFWSUTJ-UHFFFAOYSA-N 431.540 2.090 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102930362 IDCSARZPTDJXQC-YDJIHCHBSA-N 425.485 2.472 30 40 IEEB Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 9354322 NYVQNTHDGGRKNT-FOKLQQMPSA-N 438.875 2.287 30 40 IEEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)c1 102495951 KQGFZMVGADOEEK-YDJIHCHBSA-N 425.485 2.472 30 40 IEEB Cc1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1 102890939 UOKOTSHUAYUGHY-WOOAAIBNSA-N 426.425 2.334 30 40 IEEB CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C)CC2)SC1=S 2222535 WFYVVJNOLZYVIW-GPLLRDDGSA-N 445.614 2.317 30 40 IEEB C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1)c1ccccc1O 9057628 DTHJAPCJEOHPHH-MYYYXRDXSA-N 432.484 2.332 30 40 IEEB COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 61866613 XKCGJGRSBDZQGS-HXUWFJFHSA-N 444.539 2.322 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 101304035 IMIXBZXDLDWLCQ-MQINBFPNSA-N 430.935 2.192 30 40 IEEB COc1cc(OC)c(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310143 KTQVUMHQQVFYFY-QNCGUBEYSA-N 430.935 2.369 30 40 IEEB N#Cc1ccsc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1 3450403 BXKDWMVHBMENQX-UHFFFAOYSA-N 427.891 2.123 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9425234 HPLGLOSRHIOYMA-SFHVURJKSA-N 430.388 2.321 30 40 IEEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 9450920 OYWBCXJSNRFLAO-PCXBOJNVSA-N 436.536 2.321 30 40 IEEB N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)sc2c1CCC2 34856329 RZBCGINAQBPZIA-UHFFFAOYSA-N 448.545 2.193 30 40 IEEB COc1cc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc(OC)c1OC 67320969 GWRQHZGYLBETQS-CZUORRHYSA-N 439.472 2.010 30 40 IEEB COc1ccccc1CN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 102673746 QDAWNXMJVRJHHS-VAIHUBBGSA-N 446.550 2.371 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 9450751 RMAZZUUXNXXLIX-GLMREEGCSA-N 426.560 2.347 30 40 IEEB O=C(C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 15080764 KIEDCEYKYJTXKA-LJQANCHMSA-N 425.441 2.145 30 40 IEEB COc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(OC)c(OC)c2)c(OC)c1 19644509 ZLKCGQRBXJJIIP-UUYOSTAYSA-N 446.485 2.424 30 40 IEEB CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 5268891 FJYIXYFSMHGQTP-BPNFLLTHSA-N 425.576 2.089 30 40 IEEB CCNc1nc(NCC)nc(N/N=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)n1 9317070 NHUPHNIHUDHECQ-SSDVNMTOSA-N 430.494 2.089 30 40 IEEB N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCCCCC1 12872276 STXTXLXSBHETFR-UHFFFAOYSA-N 445.010 2.441 30 40 IEEB CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319305 FJYIXYFSMHGQTP-UOOAFGRTSA-N 425.576 2.089 30 40 IEEB C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 108995520 KTKZATGXEUFEFA-ZROIWOOFSA-N 425.353 2.079 30 40 IEEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O 118934901 ALHWWXWOGCHSJW-ZNWBHODBSA-N 440.540 2.369 30 40 IEEB Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)s1 8824683 UQVOUIUGHLPQAY-UHFFFAOYSA-N 440.576 2.102 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1 9045745 JDQNXTADTNCMJZ-WOOAAIBNSA-N 441.440 2.332 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 20244803 NCQNMFSMZRPJGH-UHFFFAOYSA-N 444.557 2.471 30 40 IEEB COC(=O)[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1OC 409407920 WBBZMTXAXBXFMS-UKTVDESPSA-N 432.860 2.430 30 40 IEEB NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\CC1CCCCC1)N2Cc1ccc(F)cc1 8295617 PPYOQRCXWICCFJ-FCCRUCBYSA-N 435.565 2.275 30 40 IEEB biogenic,in-vitro C/C(Cl)=C/Cn1c(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C 8934239 CKRXNUHPDWIIPI-MIRPHMKXSA-N 431.840 2.310 30 40 IEEB biogenic COc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)c1 9471060 STDGQJIWIRGLTM-LJQANCHMSA-N 442.424 2.191 30 40 IEEB C=CCn1c(S)nc2cc(C(=O)Nc3nc(CN4CCOCC4)cs3)ccc2c1=O 22701701 ZKAJGVZHFNLVMN-UHFFFAOYSA-N 443.554 2.412 30 40 IEEB COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)N2)cc1OC 72400590 OKDNZGOZHJXRAM-URMYYVDKSA-N 429.864 2.164 30 40 IEEB CC(=O)N1CC[C@H]2[C@@H](C1)C(=Nc1ccc(-c3cnn(C)c3)cc1F)NN2[C@H]1CCOC1 725236975 SLSBVDFGZBSEDR-UEXGIBASSA-N 426.496 2.102 30 40 IEEB Cc1nc(N2CCN(C(=O)C(=O)NC3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 20650487 QHFSVOUMHAHPPN-UHFFFAOYSA-N 439.560 2.211 30 40 IEEB N=C(N/N=C/c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 18153004 CYKAOIYHIOLQBW-HGFPGGDJSA-N 440.437 2.037 30 40 IEEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 22999021 ROXIWEOFPRKLOM-QHCPKHFHSA-N 435.572 2.034 30 40 IEEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@]12C(=O)N(C)c1ccccc12 9557214 PKSSLOBCJQRYBS-PWECECGKSA-N 448.475 2.365 30 40 IEEB COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1 21334089 NQRFXXMROKNCOC-KRJGEVQMSA-N 426.498 2.459 30 40 IEEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1 58439100 DIEWGNJLDCWHLE-UHFFFAOYSA-N 445.527 2.491 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 12814902 ROFXACNWBCRNEM-UHFFFAOYSA-N 445.508 2.198 30 40 IEEB N#CCCN(CCC#N)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 11517554 RHBNTCAHIBUPHM-UHFFFAOYSA-N 434.452 2.408 30 40 IEEB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)Nc1ccc(F)cc1F 21620636 MZUKAVBTKAIWNP-GFCCVEGCSA-N 437.424 2.341 30 40 IEEB COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)N1CCOCC1 35415607 VGOQZEKCBWYYJN-HMAPJEAMSA-N 428.514 2.253 30 40 IEEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(c3ccccc3O)CC2)CC1 95462344 UZXJNNGUHGHPEJ-QFIPXVFZSA-N 437.519 2.062 30 40 IEEB C[C@H](Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O 409404132 CIXCUQNSWHQMDV-WQFFQYHTSA-N 433.258 2.442 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 10324119 KACNIGFSEYJJPP-UHFFFAOYSA-N 446.485 2.224 30 40 IEEB COc1ccc(CCNC(=O)CO/N=C(/N)CC(=O)Nc2ccc(Cl)cc2)cc1OC 9403489 HHDJZWRLSRICTM-UHFFFAOYSA-N 448.907 2.334 30 40 IEEB Cc1cc(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1C 13149412 PFMVEAOPOISSIW-ODMPFRHRSA-N 442.537 2.157 30 40 IEEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccnc4)n(C[C@@H]4CCCO4)c3nc12 31936848 IEZPKQRQIUHFHV-WTCKEEEWSA-N 440.463 2.144 30 40 IEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 40134203 HZSFACXFMNCVBF-UHFFFAOYSA-N 442.479 2.292 30 40 IEEB COc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101318398 AKMAJOSUUWJUBO-QZDOXPCSSA-N 446.550 2.371 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 13718601 NLUQICGPXCWECC-IBGZPJMESA-N 444.557 2.399 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(F)cc1 102543940 XYFCFBXEBIKJIW-YDJIHCHBSA-N 425.460 2.365 30 40 IEEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1 9185018 WCBKJTAHTMNAPA-YDJIHCHBSA-N 442.468 2.051 30 40 IEEB CCOC(=O)/C(=C\c1ccccc1OCC)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 9540530 YOQIOHILZRYLPG-LGMDPLHJSA-N 443.477 2.446 30 40 IEEB CN(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)Cc1ccccc1C#N 12523444 YMBGYVLZBIQJFX-UHFFFAOYSA-N 429.502 2.008 30 40 IEEB CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 13084971 DURWUPDRJCBEKQ-JOCHJYFZSA-N 433.512 2.418 30 40 IEEB CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 5268872 FJYIXYFSMHGQTP-LGCYAQKOSA-N 425.576 2.089 30 40 IEEB COc1ccc(Br)cc1/C=N/N(CCO)C1=NS(=O)(=O)c2ccccc21 9434695 XLLUXPNDTHIQBW-YBFXNURJSA-N 438.303 2.235 30 40 IEEB CCOc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)ccc1O[C@H](C)C(=O)N(C)C 9465417 UKHIOBAGNHBUAP-CYGNYLSHSA-N 434.518 2.034 30 40 IEEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1C 102865306 RKNKUMHUEZQFGF-ZMESVYRVSA-N 440.500 2.187 30 40 IEEB COC(=O)COc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1OC 409183786 SQYWDBWZKVETLK-FTXYAWGFSA-N 432.860 2.432 30 40 IEEB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1C 1888880059 PHUVTVXKAXAOGU-UHFFFAOYSA-N 447.645 2.341 30 40 IEEB COc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(N)=S)cc2Br)cc1 2777360 ZNRRJRBJXVXONR-GIJQJNRQSA-N 444.332 2.393 30 40 IEEB N#Cc1c(N2CCN(C(=O)C(=O)N3CCCC3)CC2)nc(-c2ccco2)c2c1CCCC2 13624282 XABNWMBXDGPUBG-UHFFFAOYSA-N 433.512 2.363 30 40 IEEB C=CCNC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 15803066 OROZPOUQUUXDQI-MRXNPFEDSA-N 428.510 2.281 30 40 IEEB COCCn1/c(=N\C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102920202 YPSOFSGNFZHKKP-RRAHZORUSA-N 449.417 2.495 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3C)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 245230598 VCFKDZZQTQOSSR-BHQAQYLNSA-N 435.524 2.329 30 40 IEEB CCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)c2ccccc21 9358441 OAXQWHICLPJRLM-ICDFRGRZSA-N 437.496 2.482 30 40 IEEB C[C@H]1CCCCN1C(=O)CN1CCN(CC(=O)Nc2ccccc2SCC#N)CC1 22917117 AQZUYFVPTODKDE-SFHVURJKSA-N 429.590 2.259 30 40 IEEB CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1sc2c(c1C#N)CCCC2 85421474 WKGMMRVPPZVTGB-UHFFFAOYSA-N 447.538 2.310 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101303655 WNRYBUBAUKUIEA-PYMGFVNVSA-N 437.326 2.460 30 40 IEEB C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)C2=CC(=O)[C@@](C)(O2)[C@@H]1OC(=O)C(=C)C 2332242331 DMQDHHZRBYSOSP-KPTNNGJBSA-N 430.453 2.342 30 40 IEEB COc1nc(N/N=C/c2cccc(OC(=O)c3ccccc3)c2)nc(N2CCOCC2)n1 59116456 RLRPLWBAYHXDGT-HZHRSRAPSA-N 434.456 2.382 30 40 IEEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCC(=O)OC 408903507 YWWCLJFSDOSOIO-LFIBNONCSA-N 444.509 2.178 30 40 IEEB COc1cc2nc(CSc3nnc(C(F)(F)F)n3C)n(CC#N)c(=O)c2cc1OC 3305303 FZVNBVBTGOIJDT-UHFFFAOYSA-N 440.407 2.377 30 40 IEEB COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)CC2)cc1 9676396 SVLQMCWRZKUKCW-MRXNPFEDSA-N 443.525 2.304 30 40 IEEB C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(CCO)CC3)c(C)c2cc1Cl 20622067 ZQEIGVAWBOBAMX-UHFFFAOYSA-N 434.920 2.389 30 40 IEEB N#Cc1cc([N+](=O)[O-])cnc1N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 32806239 IAABDYNNDDKYFA-UHFFFAOYSA-N 441.391 2.391 30 40 IEEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccnc4)n(C[C@H]4CCCO4)c3nc12 31936850 IEZPKQRQIUHFHV-XQTMCRIDSA-N 440.463 2.144 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCO)c(OC)c1 102882091 HFXPEODAEOJKGG-SELCWUDQSA-N 428.397 2.026 30 40 IEEB C=CCn1c(=O)/c(=C/c2c(OC)ccc3ccccc23)s/c1=C(/C#N)C(=O)N1CCCC1 3286498 WEYXYLIEWSWWQI-PRLKRHOPSA-N 445.544 2.383 30 40 IEEB N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 3448776 ABZNOHQKWNHTSD-UHFFFAOYSA-N 439.902 2.399 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 8996999 OUJQAAQCMDNVCP-YDJIHCHBSA-N 442.468 2.051 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 9437137 LIBCPKOLKWDYHL-GOSISDBHSA-N 430.388 2.321 30 40 IEEB N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 6148124 CTPTUOCCHDSAJK-HVXMNXMMSA-N 438.512 2.113 30 40 IEEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)s1 222762012 CAWZTEILPOYVAW-CYBMUJFWSA-N 426.545 2.290 30 40 IEEB O=C([C@H]1CCc2nnnn2CC1)N1C[C@@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1648125883 TWOILCMEIQLTKK-XHNCKOQMSA-N 433.303 2.255 30 40 IEEB Cc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2O)c(=O)n(-c2ccccc2)n1C 13655675 SNBQUQGFAGSHDO-RGVLZGJSSA-N 426.458 2.419 30 40 IEEB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NC1CC1 14246383 ZLWMMZDVCHKDPM-CYBMUJFWSA-N 443.481 2.192 30 40 IEEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)ccc21 100875893 FOUGDEDVXHMJQU-MRCUWXFGSA-N 429.523 2.336 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1C 102703371 NSOTXTOELDMVAY-MRJHHRETSA-N 437.496 2.153 30 40 IEEB Cc1cc(NC(=O)C(=O)NC[C@@H](C)Oc2ccc(Br)cc2)nn1CCC#N 505072767 BRTQLTORWAFFSQ-CYBMUJFWSA-N 434.294 2.390 30 40 IEEB O=C(C[C@H]1S/C(=N/N=C/c2ccccc2[N+](=O)[O-])NC1=O)Nc1ccccc1[N+](=O)[O-] 18193137 CAOLTHYMQUGYIN-GDXCHIGESA-N 442.413 2.453 30 40 IEEB CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@@]1(C)CCS(=O)(=O)C1 19461276 XVLRTMZPXMSJIV-QHCPKHFHSA-N 434.521 2.316 30 40 IEEB C(#CCN1CCN(c2ccccn2)CC1)COC1CCN(c2ncnc3cnccc23)CC1 1889227612 GLCWBEUSHCEUHD-UHFFFAOYSA-N 443.555 2.231 30 40 IEEB Oc1ccc(/C=N\N=c2\[nH][nH]/c(=N/N=C\c3ccc(O)cc3O)c3ccccc23)c(O)c1 4946470 KHMFQNBWCPWXQN-CBSQCECLSA-N 430.424 2.188 30 40 IEEB C[C@]1(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)CC1(Cl)Cl 9284289 DIXZTOMVBSAGQN-MRXNPFEDSA-N 448.328 2.223 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 13689956 OMRXWXKOQHUXRR-IBGZPJMESA-N 428.464 2.076 30 40 IEEB Cc1cccc(C)c1NC(=O)[C@@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\NC(N)=S 102936181 IGFALKNNOCNHBX-XNFBTZRQSA-N 437.525 2.238 30 40 IEEB Cc1cc(C)n2nc(CCCNC(=O)[C@@H]3CCCN(C(=O)c4ccco4)C3)c(C#N)c2n1 40088575 HCRVGMCDUGBLJQ-QGZVFWFLSA-N 434.500 2.412 30 40 IEEB C=CCN(CC=C)C(=O)c1cc(Br)cc(S(=O)(=O)N2CCOCC2)c1F 72306817 KZLYETLFSTXBDV-UHFFFAOYSA-N 447.326 2.423 30 40 IEEB C=CC(C)(C)[C@@]12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)N[C@]31N(OC)c1ccccc12 100152645 JTJJJLSLKZFEPJ-ZAYCRUKZSA-N 433.468 2.350 30 40 IEEB biogenic,in-vitro C=CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3C)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 245230599 VCFKDZZQTQOSSR-PHGOAHNDSA-N 435.524 2.329 30 40 IEEB COc1ccc2nc(NCC/N=C(\S)NCCCN3CCOCC3)c(C#N)cc2c1 13555999 VTPFMGSSTNGTAN-UHFFFAOYSA-N 428.562 2.125 30 40 IEEB C=CCS(=O)(=O)N1CCC[C@H]1c1nc(O)c2c(n1)CCN(Cc1ccc(OC)cc1)C2 19555537 ZLRQDAMOTHVNOM-FQEVSTJZSA-N 444.557 2.402 30 40 IEEB C[C@H](OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)C(=O)Nc1ccc(C(N)=O)cc1 21227251 KRICYFSQNDVKPH-OBIHZWKSSA-N 441.406 2.013 30 40 IEEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@@H]1CCS(=O)(=O)C1 12761846 NACFNLMHPRGTRK-UKRRQHHQSA-N 431.543 2.357 30 40 IEEB COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc(I)c1O 16283382 XUWILAUTPMDWAH-CNHKJKLMSA-N 438.229 2.282 30 40 IEEB O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 20081384 NYXZMTIWFBSAPU-INIZCTEOSA-N 427.325 2.166 30 40 IEEB CCOc1cc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1O 869168 GKGZAYJEKFEKCU-QGZVFWFLSA-N 431.448 2.353 30 40 IEEB N#Cc1cnc(N2CCOCC2)nc1NC(=O)CSc1nnc(-c2cccs2)o1 19796939 WESVYUGTWLLMBH-UHFFFAOYSA-N 429.487 2.027 30 40 IEEB Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2ccc(Br)cc2)c(O)c2ccccc21 100353773 PVRFOUYVKAMWAA-UHFFFAOYSA-N 440.257 2.309 30 40 IEEB CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCOCC2)SC1=S 2229376 HAIACQYTCMMVPD-WJDWOHSUSA-N 432.571 2.496 30 40 IEEB O=C(NCc1cccnc1)c1ccc(Cl)c(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 2959200 ASHVJCCEMJHJEP-HZPDHXFCSA-N 436.946 2.155 30 40 IEEB CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C(=O)O)cc1[N+](=O)[O-] 9704535 JWAAKLUMIQOJRO-QNGOZBTKSA-N 425.357 2.027 30 40 IEEB Cc1ccc(-n2c(=O)/c(=C\c3ccccc3OC(F)F)s/c2=C(/C#N)C(N)=O)c(C)c1 12566820 VGHYAHLJSBRSHJ-PUKYQLJISA-N 441.459 2.106 30 40 IEEB Cn1cc(-c2cncc(N3CCN(c4ncc(Br)cc4C#N)CC3)n2)cn1 2087145395 JBGWKFIPYUYPMW-UHFFFAOYSA-N 425.294 2.233 30 40 IEEB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 8754596 DBBHNZOMUZGXBG-UHFFFAOYSA-N 435.509 2.199 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1C 8767434 PKSPODSJWVJAKK-OAQYLSRUSA-N 437.496 2.309 30 40 IEEB N#C[C@@H](c1ccc(Br)cc1)N1CCN(c2nn3c(=O)ccnc3s2)CC1 96003734 HDFYCRZYXJNXPD-AWEZNQCLSA-N 431.319 2.300 30 40 IEEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(C)c2ccccc21 100191431 CTIWXHBUSHYPDF-UZYVYHOESA-N 431.474 2.418 30 40 IEEB CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@]2(O)C1 118913469 ZHKLYQHCORJNSY-AHUUSZAASA-N 446.540 2.469 30 40 IEEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)C(=O)O)ccc3C2=O)c1 8790414 NFWKXZQCBKYKSC-AOPUEWEHSA-N 427.409 2.288 30 40 IEEB biogenic COc1cc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc(OC)c1OC 12661942 XBTXZQPQZJVJMF-ZDZUNBPVSA-N 448.479 2.323 30 40 IEEB biogenic COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCNCCO)cc1OC 25180110 YAIJVSRKSKBQIQ-OAQYLSRUSA-N 440.496 2.172 30 40 IEEB C=CCN1CCN(C(=O)C2=NNC(=O)CC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19015593 KBKIPAISTUXHAA-FQEVSTJZSA-N 445.523 2.030 30 40 IEEB CCOC(=O)c1c(O)n(/N=C/c2ccc(OC)cc2)n[n+]1CC(=O)c1ccc(Cl)cc1 33436122 OSDJAJHACUWBRM-FSJBWODESA-O 443.867 2.480 30 40 IEEB Cc1nnc(N2CCN(C(=O)CCC(=O)N3CCc4sccc4C3)CC2)c(C#N)c1C 58200934 MHDMAARDUVRUHF-UHFFFAOYSA-N 438.557 2.040 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311887 RUBUSLNPLHEACF-PSZSPSSTSA-N 437.326 2.460 30 40 IEEB Cc1nc(Nc2nc(C(=O)NCc3ccnnc3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 585294377 QKKPSQZIAIOFTH-INIZCTEOSA-N 449.544 2.408 30 40 IEEB COC(=O)C(C(=O)CSc1nnnn1Cc1cccs1)=C1Nc2ccccc2N1 29744142 IBZFXDYKBABLIT-UHFFFAOYSA-N 428.499 2.366 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1/C=N/Cc1ccccn1 408532479 IGTYHNBYCCVXTA-FVOVHSBVSA-N 448.220 2.156 30 40 IEEB Cc1nnc2ccc(N3CCC(OCC#CCN4CCN(c5ccccc5)CC4)CC3)nn12 1889214426 YHCXZPYAVONNNB-UHFFFAOYSA-N 445.571 2.244 30 40 IEEB N#Cc1ccc(C[N+]2(C[C@@H](O)COC[C@H]3COc4ccccc4O3)CCOCC2)cc1 3169753 RROUJLJBFJVDRL-YADHBBJMSA-N 425.505 2.123 30 40 IEEB CCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 22917717 IRVQBFFDIRCLON-LJQANCHMSA-N 431.924 2.042 30 40 IEEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCN(C)C 9312536 IPKUMHKOJARVEQ-MRJHHRETSA-N 438.480 2.450 30 40 IEEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 9451438 NSTYHAKSRXUGOL-ONYLCFQQSA-N 432.296 2.103 30 40 IEEB C=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O 9691301 WONQGEYLZUMYML-UHFFFAOYSA-N 435.436 2.273 30 40 IEEB N#Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 10034996 LPZSEXKVNAQMES-UHFFFAOYSA-N 440.525 2.432 30 40 IEEB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1 12851928 SUXWSPUYGWEZGR-KXBFYZLASA-N 429.498 2.432 30 40 IEEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1[C@H]1CCS(=O)(=O)C1 12899084 LTCYFTUXYLPOES-ZFWWWQNUSA-N 431.543 2.357 30 40 IEEB CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319303 FJYIXYFSMHGQTP-YTLYVFJMSA-N 425.576 2.089 30 40 IEEB COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21 105348691 KTIFXPMXSGDWAX-DFBBZETLSA-N 430.935 2.129 30 40 IEEB CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O 409340813 BHWDROAYMXMBKL-UHFFFAOYSA-N 426.385 2.223 30 40 IEEB N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NC[C@H]4COCCO4)cs3)n2)C1 585294114 OBPYVXGUJHAIFS-HOTGVXAUSA-N 442.545 2.130 30 40 IEEB Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1 2246223 OTQSDBCOMHJBFH-DFLSZHIOSA-N 446.467 2.369 30 40 IEEB COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20219558 RFXBNMISOVTKOR-NRFANRHFSA-N 437.496 2.391 30 40 IEEB COc1ccc(-c2nc(NCc3ccc(N4CCN(C)CC4)nc3)nc(O)c2C#N)cc1 40130046 YEJDNIVVSRRPKW-UHFFFAOYSA-N 431.500 2.488 30 40 IEEB C#CCOc1c(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cccc1OC 96193425 SDWODTYEWKIBHF-AQTBWJFISA-N 425.466 2.161 30 40 IEEB COc1nc(N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(N2CCOCC2)n1 8427455 KDKQYRIZAAUJRK-NDENLUEZSA-N 425.405 2.331 30 40 IEEB O=C(O)COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 8695530 HJDPCRVWGWEOCG-OEAKJJBVSA-N 449.471 2.361 30 40 IEEB CCCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C 12551623 VJQSNNADQQSGTO-KEBDBYFISA-N 449.309 2.061 30 40 IEEB C#Cc1cccc(NCC(=O)N(CCCC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 12606937 XIZXKFALDOLTLD-UHFFFAOYSA-N 445.523 2.394 30 40 IEEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O 3522620 BBHHSLNPFKBHPV-CYBMUJFWSA-N 436.420 2.059 30 40 IEEB O=C(C[C@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 71288920 LCVAPUUSWRTVAT-LOLZCCBGSA-N 435.362 2.098 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1C 102864073 NGSUQVYOVGDNHG-JBCNATCCSA-N 437.496 2.153 30 40 IEEB COc1cccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)c1 102894918 UKNLCPFHLKURGV-WOOAAIBNSA-N 442.424 2.034 30 40 IEEB NNC(=S)N/N=C(/CCCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1 6574993 ZHMHAQFXCNDGIY-XHPQRKPJSA-N 425.558 2.482 30 40 IEEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1 16321349 FCDCHKPTPDRTLA-UHFFFAOYSA-N 437.275 2.042 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 102487015 YCZCXVDKBAQWRP-YDJIHCHBSA-N 437.452 2.349 30 40 IEEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1529454292 UYRAFOGMMRAYLI-VWAVFUSHSA-N 432.230 2.450 30 40 IEEB C=CCn1c(SCC(=O)NCCCN2CCCC2=O)nc2ccc(Cl)cc2c1=O 32670009 KCNMNVJMUFAZAX-UHFFFAOYSA-N 434.949 2.457 30 40 IEEB C=CCn1c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952545 VILDBXYHUCIUMI-UHFFFAOYSA-N 449.342 2.238 30 40 IEEB CCN(CC)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 9488729 ZJROHENWEBCPKV-RNEKCMENSA-N 437.587 2.313 30 40 IEEB Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101312552 QSFSGRNYJXNWCY-MVPMXXAQSA-N 439.559 2.121 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F 13720615 POJLYOGZEJTWEX-IBGZPJMESA-N 428.464 2.076 30 40 IEEB COc1ccc(/C=C2\NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1OC 16958329 WXELTYCTUAXNJP-FCNLOUOCSA-N 436.445 2.447 30 40 IEEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1 17251526 CEMKKXYPSZJDSX-LJQANCHMSA-N 444.509 2.162 30 40 IEEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C 101313233 VYISHGSMMNOYHR-TXXBVZAJSA-N 447.376 2.314 30 40 IEEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118917791 KYVZRGYRHWSJFB-NOJOGMADSA-N 434.504 2.467 30 40 IEEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@@H]3CCCO3)[C@H]2SC)c(OC)c1 62716376 VWXPMHFFCNZSMA-ZSEKCTLFSA-N 435.498 2.368 30 40 IEEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 102738674 VYVSYGUCFFQLNG-LFVOPCPISA-N 444.557 2.242 30 40 IEEB CCOC(=O)/C(=N/[C@@H]1CCS(=O)(=O)C1)NNc1cc(C(F)(F)F)ccc1Cl 3179801 CMGZELOIYCTAOK-SNVBAGLBSA-N 427.832 2.424 30 40 IEEB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 3320115 HWBLWEXYCULNCJ-UHFFFAOYSA-N 433.511 2.202 30 40 IEEB COCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccncc1 9403382 HDMSRYCEOQETLM-UHFFFAOYSA-N 439.457 2.497 30 40 IEEB COc1ccc(/C=N/Nc2nc(=O)c(Cc3ccc(OC)c(OC)c3)n[nH]2)cc1OC 13136588 CLAWABVKOLLWNR-WSDLNYQXSA-N 425.445 2.236 30 40 IEEB CCc1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2 13609806 AZKZANCAGDRHCX-UHFFFAOYSA-N 437.544 2.398 30 40 IEEB C[C@@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 23054941 YGXCBKRQNYUJIT-GOSISDBHSA-N 438.553 2.232 30 40 IEEB CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118934907 PGNUSCYOMSFGDE-UCTLTEDWSA-N 446.540 2.491 30 40 IEEB Oc1c(I)cc(I)cc1/C=N/c1cn[nH]n1 8951352 PZHLCQVUIMADAE-KGVSQERTSA-N 439.982 2.470 30 40 IEEB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 12809420 FVOTXCOVCOYTTD-FQEVSTJZSA-N 426.454 2.202 30 40 IEEB COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(Cl)c3)N2)cc1OC 71281762 YQLGLCJTHHMJGK-MQEPLNOPSA-N 447.854 2.303 30 40 IEEB C=C1C(=O)[C@@]23[C@@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 100359308 GWDJUKOHZWNSBO-KYNCBDQHSA-N 434.529 2.179 30 40 IEEB COc1ccccc1[C@H]1/C(=C(\O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1CCOCCO 102868072 YPPGTQWTRICSDP-WOOAAIBNSA-N 442.424 2.034 30 40 IEEB C=CCOc1c(Br)cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc1OC 409201443 MXIRMOZDGVSXBM-GHXNOFRVSA-N 441.303 2.253 30 40 IEEB CCOP(=O)(OCC)/C(=C/NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)OC 1637097 VYQBRQQSMKGJRL-JLHYYAGUSA-N 440.418 2.087 30 40 IEEB COc1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 9450676 RFONJIXBOMSLBV-ZEYQEJGOSA-N 432.523 2.376 30 40 IEEB C=CCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015429 AEZCQJDSOVXXGC-FQEVSTJZSA-N 431.496 2.094 30 40 IEEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2SC)cc1OC 62716395 LANOMKXHHFGGHX-YEJXKQKISA-N 435.498 2.368 30 40 IEEB C[C@H]1CC(=O)[C@@H](CC(=O)O)[C@@H]1[C@@H](C(=O)C(=O)Nc1cc(Cl)ccc1Cl)[N+](=O)[O-] 17214027 ZCSJDMLHTYMQPU-ZRFDQZPNSA-N 431.228 2.462 30 40 IEEB Cc1nc(Nc2nc(C(=O)NCc3ccnnc3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 585294381 QKKPSQZIAIOFTH-MRXNPFEDSA-N 449.544 2.408 30 40 IEEB Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1 2246225 OTQSDBCOMHJBFH-JWHVREMKSA-N 446.467 2.369 30 40 IEEB COc1ccccc1N(CCC#N)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 3286588 VQPAMVHLIYDCHW-HSZRJFAPSA-N 434.452 2.172 30 40 IEEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)cc2)cc1 102869182 PICTZUPABGHIER-NHFXJNLRSA-N 427.453 2.222 30 40 IEEB Cc1ccsc1/C=c1/s/c(=C(/C#N)C(=O)NC2CC2)n(-c2ccc(F)cc2)c1=O 33663523 PBEWOTLUXHWPMT-DFFUYSDSSA-N 425.510 2.190 30 40 IEEB C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 95459271 VGRHDEWUPJAWOQ-JKSUJKDBSA-N 435.546 2.329 30 40 IEEB COc1ccc(Br)cc1/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 9138502 VKYQHVAEOLLQNT-CAOOACKPSA-N 429.252 2.459 30 40 IEEB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1C 10021720 DWBGHECKVQQUGC-UWJYYQICSA-N 437.562 2.185 30 40 IEEB CCOC(=O)C1=C(C(C)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(C)=O)=C(C(=O)OCC)N1 1588797 FIZVQNNENRAPIE-UHFFFAOYSA-N 430.413 2.094 30 40 IEEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 9488361 YWXNOQPKWCDLBH-AQJJMAKXSA-N 444.534 2.255 30 40 IEEB N#Cc1c(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)sc2c1CCC2 10021619 JDMDEZOGFFUAPO-UHFFFAOYSA-N 439.902 2.205 30 40 IEEB COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 20082143 XMAPQOCYVLLQFZ-HXUWFJFHSA-N 442.468 2.294 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1 102886015 BQDMFRTUBXPGJS-WOOAAIBNSA-N 442.424 2.034 30 40 IEEB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSc1ncc(C#N)c(N)n1 27316739 IIXNRQXRJRBTRC-UHFFFAOYSA-N 449.334 2.191 30 40 IEEB CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 31197978 HABPXLQSOLXAJQ-UHFFFAOYSA-N 440.525 2.043 30 40 IEEB CN1CCN(C[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)c2ccccc2)CC1 95455040 QFCADELXHHLMNN-FQEVSTJZSA-N 425.920 2.255 30 40 IEEB Cc1c(C(=O)Nc2nnc(SCC(=O)/N=C3/NCCS3)s2)cccc1[N+](=O)[O-] 9369133 MHMBFOWFTJVKMN-UHFFFAOYSA-N 438.516 2.318 30 40 IEEB COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 9580595 DSHDCRRFFWBCGC-GYHHZVRZSA-N 430.935 2.129 30 40 IEEB C=CCN1CCC[C@@]2(CC1)CN(C(=O)CCCN1C(=O)CNC1=O)Cc1ccccc1O2 72394471 ISUKGBVOIDERKC-XMMPIXPASA-N 440.544 2.150 30 40 IEEB COc1ccc(Cl)cc1/N=C(\O)CN(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 82055723 FXOCKDKEFKVVEE-UHFFFAOYSA-N 440.909 2.155 30 40 IEEB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(CC#N)cc1 224100950 WAMDUGUXZRGACF-UHFFFAOYSA-N 443.525 2.353 30 40 IEEB COc1cc(OC)c(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 9187283 KTQVUMHQQVFYFY-NIKAPWSESA-N 430.935 2.369 30 40 IEEB C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@H](C)NC(=O)c1ccco1 9615113 DGFXTHAMFMENGA-JTQLQIEISA-N 433.519 2.439 30 40 IEEB O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1ccc2c(c1)OCO2 11346224 LEVRGISUQIJTOX-VMPITWQZSA-N 428.363 2.254 30 40 IEEB CC(=O)c1cc(C#N)c(SCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)nc1C 40012644 LYHPGIOKFJSXPJ-NSHDSACASA-N 444.538 2.182 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1 102516328 MRJQOCWLROBFSI-JBCNATCCSA-N 437.496 2.153 30 40 IEEB C[C@@H](OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)C(=O)Nc1sccc1C(N)=O 22028546 APKNJPUMAGYLGC-VMKBVTSJSA-N 447.435 2.074 30 40 IEEB COc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101318392 AKMAJOSUUWJUBO-YTCPRFGJSA-N 446.550 2.371 30 40 IEEB Cc1c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cnn1C 36612380 XYEYXKPPCVQODA-SFHVURJKSA-N 430.530 2.091 30 40 IEEB N#Cc1cccc(CN2CCC3(CC2)O[C@H](C(=O)NCc2cccnc2)Cn2ccnc23)c1 96243828 IDSNDHKIZMTIJC-QFIPXVFZSA-N 442.523 2.356 30 40 IEEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)cc1 102737869 ZULSJJIJRIHOCA-WOOAAIBNSA-N 440.500 2.187 30 40 IEEB COc1ccccc1N1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 9451050 UPFYHTYAMDTRLR-MGVNEBLISA-N 432.523 2.376 30 40 IEEB N#CCCN(C(=O)COC(=O)CCNS(=O)(=O)c1cccs1)c1ccccc1F 21180685 HPWRYKDQHTZIRA-UHFFFAOYSA-N 439.490 2.046 30 40 IEEB CCCCc1nc(N2CCN(C(=O)C(=O)NC(C)C)CC2)c(C#N)c2c1COC(C)(C)C2 95478116 UXHOSQYRLXGVRW-UHFFFAOYSA-N 441.576 2.320 30 40 IEEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(C)c2ccccc21 100191428 CTIWXHBUSHYPDF-DYTRJAOYSA-N 431.474 2.418 30 40 IEEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC 102009501 GSYGUCCAFNGZAZ-ORPRQENYSA-N 443.496 2.498 30 40 IEEB CC(C)N1CCN(CC#CCOC2CCN(c3nc4c(cc3C#N)COCC4)CC2)CC1 1889125060 TUIISGAKROMDLH-UHFFFAOYSA-N 437.588 2.041 30 40 IEEB C[C@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12801767 XLZLZXCPDKZTAT-LJQANCHMSA-N 426.542 2.328 30 40 IEEB CN(CCC#N)S(=O)(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 27967390 RGZFAHOVHXTNHH-UHFFFAOYSA-N 425.864 2.356 30 40 IEEB N#CCSc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 84466373 CGIDLHVDACNQOS-GJZGRUSLSA-N 427.482 2.125 30 40 IEEB O=S(=O)(/N=C(\O)c1ccc(-n2cnc3ccccc32)nc1)c1cccc(-n2cnnn2)c1 95455058 XIPXRFMWMGKLNR-UHFFFAOYSA-N 446.452 2.090 30 40 IEEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCC(=O)OC 408694238 GZCCPJIWFZVVKZ-GZTJUZNOSA-N 442.468 2.380 30 40 IEEB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCCc2n[nH]c(N)c2C#N)cc1 12539061 PHSUMYYSUWWUOT-UHFFFAOYSA-N 427.468 2.234 30 40 IEEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(C)CC4)o3)cc2)C1 36627962 QOMVQRHCIUQJGN-MRXNPFEDSA-N 429.546 2.386 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 101315786 ZPFSHESKWVZYMK-NMYYYKRWSA-N 437.326 2.460 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)nc4ccc(F)cc34)CC2)cc1 609966902 JHUIRUDSGGNFFV-UHFFFAOYSA-N 440.456 2.098 30 40 IEEB COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101318718 RFONJIXBOMSLBV-ZYGCFWSJSA-N 432.523 2.376 30 40 IEEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)c1 102741221 JVJIUFKPEUHREJ-YDJIHCHBSA-N 440.500 2.094 30 40 IEEB C[S@](=O)(CCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO)=NC#N 953067880 GGHPYZYCOWLIBW-SANMLTNESA-N 446.262 2.019 30 40 IEEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC(F)F 12566018 RIWGMGHFONCKNW-HNNXBMFYSA-N 433.411 2.259 30 40 IEEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)c1ccccc1 13623734 RXCMKUGVRHFVTE-YBTPXPDKSA-N 430.507 2.326 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 16806104 XTGPBPKQVAWIGZ-ZTCBQOELSA-N 436.433 2.172 30 40 IEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1 24147374 QIZDHIJZMXIWPK-VWLOTQADSA-N 449.507 2.356 30 40 IEEB C[C@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1)C(=O)O 100157016 ABZMWNNRUYYZII-ZDUSSCGKSA-N 426.469 2.338 30 40 IEEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409407747 OARQLCDXBNFBMS-HTJBVVOSSA-N 447.831 2.330 30 40 IEEB CCOC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C#N)C1 9347625 APNZNHZXYIOIAT-UHFFFAOYSA-N 438.465 2.369 30 40 IEEB Cc1sc2nc(CN3CCOCC3)nc(N(C)CCCc3n[nH]c(N)c3C#N)c2c1C 19309327 NGIOMTUKAIURRC-UHFFFAOYSA-N 440.577 2.386 30 40 IEEB O=S(=O)(/N=C1/CCCN1)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1 34863170 PHICZJJPZGYVCU-UHFFFAOYSA-N 432.527 2.373 30 40 IEEB COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316263 UAAJFDRVYVETRU-MUDNFJIASA-N 446.934 2.205 30 40 IEEB N#CC1(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)CCCCCC1 12772099 OKSBGCYOOZDGPX-UHFFFAOYSA-N 430.534 2.162 30 40 IEEB C[C@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 16635242 DZQIYFNRSCBVIO-RTBURBONSA-N 440.569 2.173 30 40 IEEB CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@]1(C)CCS(=O)(=O)C1 19461278 XVLRTMZPXMSJIV-HSZRJFAPSA-N 434.521 2.316 30 40 IEEB Cc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)n(C[C@@H]2CCCO2)c1C 35362498 FJEJMOAGUVKPLP-FPOVZHCZSA-N 435.528 2.006 30 40 IEEB COCCCn1/c(=N\C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102474060 UPSIDXWAZRQSSV-OOAXWGSJSA-N 428.452 2.002 30 40 IEEB CC1(C)CC(=O)C/C(=N\NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 105816618 OHEBXUKAILOYAC-RCCKNPSSSA-N 438.575 2.129 30 40 IEEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC 9225252 FBYPHBYRVIIHRZ-GOSISDBHSA-N 440.496 2.303 30 40 IEEB N#CCn1c(COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)nc2ccccc2c1=O 9316720 NFLLHKRMMJAKOX-SFHVURJKSA-N 430.464 2.054 30 40 IEEB Cc1cc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)c1 12917981 BMPZRCXURRKJFB-UHFFFAOYSA-N 427.526 2.395 30 40 IEEB O=C1CSC(N/N=C2/S[C@@H](CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)=N1 32509102 RIEKCVWRQKQMHX-BIDVBJRCSA-N 428.495 2.487 30 40 IEEB C=CCN1C(=O)c2ccc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc2C1=O 32843012 KISBOJYSDKBIDU-UHFFFAOYSA-N 429.358 2.460 30 40 IEEB C=CCOC(=O)c1sc(NC(=O)CN(C)CC(=O)OCC)c(C(=O)OCC)c1C 58029990 VAJSIYGYJAIBMR-UHFFFAOYSA-N 426.491 2.009 30 40 IEEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H]3CSC[C@@H]3O)C[C@H]1C)C2=O 604404370 FPYUQGZUQAFNTJ-ZOYHLSSQSA-N 439.917 2.230 30 40 IEEB biogenic COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCCCC1 13726234 MSBKKXAYZNUGMG-UHFFFAOYSA-N 445.545 2.148 30 40 IEEB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C 32753395 JQWSMVZFWIWDAH-MRXNPFEDSA-N 442.541 2.284 30 40 IEEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O 118934902 ALHWWXWOGCHSJW-NKFOGFSFSA-N 440.540 2.369 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1OC 8859887 WQYRXCVHLHYDGH-FQEVSTJZSA-N 442.468 2.207 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F 13687779 OTFDUIKPLHJGMB-FQEVSTJZSA-N 442.491 2.466 30 40 IEEB COCc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40396166 RHNGBYIIDIRIOB-CQSZACIVSA-N 445.888 2.462 30 40 IEEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 85539569 HLQVODBTNRTSEF-YBTPXPDKSA-N 446.506 2.096 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 11907289 XTGPBPKQVAWIGZ-RAKMVQGUSA-N 436.433 2.172 30 40 IEEB CCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 21274654 GKWOQNQVHJECAN-WUXMJOGZSA-N 446.525 2.357 30 40 IEEB COc1cc(/C=N\Nc2nncn2/N=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 36490496 XRWPQCHNTNBOIR-YREYKXODSA-N 442.432 2.052 30 40 IEEB CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCCCS(C)(=O)=O 101433431 UKQXJSYPZNFIAS-GOSISDBHSA-N 447.642 2.209 30 40 IEEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1CCOCCO 102897456 YOAIVUNEENTDDU-LFVOPCPISA-N 442.424 2.034 30 40 IEEB N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2cccnc2)c(=O)n1-c1ccccc1 105752576 ANMFHLGPDKQKOH-PRVFANGUSA-N 440.532 2.163 30 40 IEEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)SC1=S 409201461 NEZBHZNJPYVXDX-SFQUDFHCSA-N 434.539 2.320 30 40 IEEB O=[N+]([O-])c1cc2c(cc1/C=N\Nc1nc(N3CCCC3)nc(N3CCCC3)n1)OCO2 13144909 QNTUDZNWHLSFJH-JAIQZWGSSA-N 426.437 2.155 30 40 IEEB CCOc1cc(C#N)cc(Br)c1OC(=O)CN1C(=O)NC2(CCCC2)C1=O 23660565 KTQZQWOXRGSSOY-UHFFFAOYSA-N 436.262 2.489 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2F)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102886031 OIDRTGZOXLVDPE-GHNGSUTGSA-N 430.388 2.165 30 40 IEEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@]12C(=O)N(C)c1ccccc12 9557515 PKSSLOBCJQRYBS-DLUDVSRJSA-N 448.475 2.365 30 40 IEEB COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)N2)cc1OC 71284171 UFDGPSFMOOAKHV-XHADFYDMSA-N 429.864 2.164 30 40 IEEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Cl)c1OCC(=O)O 409093002 XHMBFQBHCHWJGJ-GYLCOIEVSA-N 430.844 2.199 30 40 IEEB C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC 409229357 NWONDIQDUJNEEZ-SFQUDFHCSA-N 435.436 2.247 30 40 IEEB Cc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1COC(C)(C)C2 20588986 LNVJOFHMQHZXRI-UHFFFAOYSA-N 426.546 2.330 30 40 IEEB CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCCOC)C1 4327571 ZGOMWXWJPHFVKE-JKSUJKDBSA-N 426.473 2.206 30 40 IEEB COc1cccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)c1OCC#N 96193423 OYODRJYSFAAOPP-ATVHPVEESA-N 426.454 2.051 30 40 IEEB O=C(Cc1cccs1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 102714441 OYWBCXJSNRFLAO-PAXQJZSFSA-N 436.536 2.321 30 40 IEEB CCOCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21 9222955 OYEAGUBZVWSTGQ-NHFJDJAPSA-N 428.452 2.084 30 40 IEEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC 409362313 UCCWASISFCUYBR-CYBMUJFWSA-N 441.440 2.332 30 40 IEEB COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)C(C)C)cc1 6778765 CIBCZTRDGKBJCF-LQUGGUCVSA-N 427.501 2.201 30 40 IEEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1C 9274283 FKKYUGJQKCGONX-LJQANCHMSA-N 440.500 2.343 30 40 IEEB CCC1(CC)NC(=O)N(CC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)C1=O 10166513 AZMZTTMAGBTULK-UHFFFAOYSA-N 428.489 2.204 30 40 IEEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)s1 102927567 BSPXXXKSHPIBSD-GHNGSUTGSA-N 442.541 2.299 30 40 IEEB CCOc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2cccc(OC)c2)c(=O)n1CC 103573327 LQYIMTNWTMOITM-MUUSSLEPSA-N 449.532 2.479 30 40 IEEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OCC 409212428 PZAOCMSMTFVZFF-BKAYVGFPSA-N 444.509 2.429 30 40 IEEB CCOc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)ccc1O 9282524 HGEHKYAFSSIXOX-FSJBWODESA-N 434.456 2.022 30 40 IEEB N=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O 13303592 SZKUSDNLAVRFBT-VYXQJKENSA-N 442.413 2.427 30 40 IEEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1C 9233070 FKKYUGJQKCGONX-IBGZPJMESA-N 440.500 2.343 30 40 IEEB N#Cc1ccccc1CS(=O)(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9466113 LAVWNRHYRHFZSC-XNTDXEJSSA-N 431.539 2.006 30 40 IEEB COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21 105348688 KTIFXPMXSGDWAX-ACAJAVPFSA-N 430.935 2.129 30 40 IEEB CC(C)COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 408605286 YDPGCSAKXLHOQK-HZHRSRAPSA-N 441.536 2.026 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc2c(c1)OCO2 13730487 FJPKCEIJFJMZNH-KJODZNIWSA-N 444.534 2.369 30 40 IEEB CCOC(=O)c1cc(C#N)c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nc1C 23077850 XMFITGDPVQVEBZ-UHFFFAOYSA-N 430.461 2.425 30 40 IEEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c1 102707253 KNMSHEPRTPTVOO-JBCNATCCSA-N 437.496 2.234 30 40 IEEB CCOc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OCC(=O)O 409078893 DTHNNPVNFCZWDR-WMZJFQQLSA-N 431.182 2.469 30 40 IEEB O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 8854955 URWAIJRBNNXUBO-QGZVFWFLSA-N 427.369 2.464 30 40 IEEB N#Cc1c(NC(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)sc2c1CCC2 10029256 SWXDXGIUZOJEAD-SNVBAGLBSA-N 438.556 2.199 30 40 IEEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1 9425131 IICVRPFYKKAUTP-GOSISDBHSA-N 433.482 2.353 30 40 IEEB CN(c1ccccc1C(=O)OCC(=O)Nc1ccccc1SCC#N)S(C)(=O)=O 10745713 PVZYMCHDJLKVNQ-UHFFFAOYSA-N 433.511 2.494 30 40 IEEB COc1ccccc1N1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 15894515 UPFYHTYAMDTRLR-HTXRYDERSA-N 432.523 2.376 30 40 IEEB N#Cc1ccnc(N2CCN(C(=O)c3occc3CS(=O)(=O)c3ccccc3)CC2)c1 22899273 SDRCUTGOACREBO-UHFFFAOYSA-N 436.493 2.483 30 40 IEEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21 101307280 WLCRMXXTEKUURS-MUDNFJIASA-N 446.934 2.205 30 40 IEEB Cc1cccc(C)c1NC(=O)[C@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/NC(N)=S 104282605 IGFALKNNOCNHBX-FTCHKQIRSA-N 437.525 2.238 30 40 IEEB Cc1cc(/C=N/NC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1cccc2ccccc12 20507316 ZAWBPETZNACRKX-JZEGZXMSSA-N 443.511 2.349 30 40 IEEB CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1 32905037 NVJAOGSTRWXMJN-SFHVURJKSA-N 444.557 2.422 30 40 IEEB O=c1cc(CN2CCN(c3ccccc3)CC2)occ1OC/C(O)=N/C[C@@H]1CCCO1 56949833 MJPPEZJPGQCDGG-IBGZPJMESA-N 427.501 2.476 30 40 IEEB COc1cccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)c1 102751686 AMXZOFBSVJWCMC-NHFXJNLRSA-N 426.517 2.419 30 40 IEEB CN1CCN(CC#CCOC2CCN(C(=O)c3ccccc3Br)CC2)CC1 1889139331 IVXCAUWUCDWHHQ-UHFFFAOYSA-N 434.378 2.321 30 40 IEEB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)cc1 4235607 JNQTVVYWLLELKA-MTQWCTHYSA-N 438.440 2.472 30 40 IEEB biogenic,in-vitro COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1C 9271252 HRQOWGRYRZGXGQ-IBGZPJMESA-N 440.500 2.343 30 40 IEEB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C#N 12879686 SWMGUMRRELLKTM-CYBMUJFWSA-N 435.889 2.450 30 40 IEEB COc1ccc(S(=O)(=O)N2CCN(c3cccc(F)c3C#N)CC2)cc1NC(C)=O 30359170 CKJVEBATVIIOJG-UHFFFAOYSA-N 432.477 2.175 30 40 IEEB O=C(CCCn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35338922 RVRLFVSNZRJHIF-UHFFFAOYSA-N 442.497 2.484 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1 8465365 STDJNMNWJFHIQK-NHFXJNLRSA-N 442.468 2.051 30 40 IEEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 9402858 NDAPMLKVNKVHFU-UHFFFAOYSA-N 446.554 2.322 30 40 IEEB COc1ccc(OC)c(CN2CCN(C[C@H](O)COc3ccc(CC#N)cc3)CC2)c1 22056470 AOSAMRZVJNMOET-NRFANRHFSA-N 425.529 2.327 30 40 IEEB C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccc(OC)cc2)c1=N 100870880 WXBPNZLZBJRVQP-UHFFFAOYSA-N 429.480 2.410 30 40 IEEB CO[C@]12[C@@H](O)C[C@@]3(C)[C@@H](CC[C@]3(O)C(=O)COC(C)=O)[C@@H]1CCC1=CC(=O)CC[C@@]12C 118935473 ZFYLDNFHXRPUCP-IYQKUMFPSA-N 434.529 2.121 30 40 IEEB C=CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)s1 222789732 ASTAAJRANFEMDN-UHFFFAOYSA-N 444.560 2.093 30 40 IEEB Cc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 9424275 JDYWWHZIQCTMDY-IBGZPJMESA-N 426.425 2.490 30 40 IEEB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1 13017564 UZQXPMJVDQXMCK-YOFDASAYSA-N 427.482 2.398 30 40 IEEB C=C(C)CN1CCN(CC(=O)N2C[C@@H](c3csnn3)[C@H](c3cccc(OC)c3)C2)CC1 22914475 ZOMOHWAWBOKWHV-LEWJYISDSA-N 441.601 2.450 30 40 IEEB C[C@@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 14043133 YUHGPAHCQUTLTJ-FQEVSTJZSA-N 440.569 2.469 30 40 IEEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 32634894 NEIYGZHRUXQCBD-MVPMXXAQSA-N 439.559 2.203 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN([C@@H](C(=O)N2CCCC2)c2ccccc2)CC1 35388249 DPUFESPWQIIPKM-JOCHJYFZSA-N 438.553 2.228 30 40 IEEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c1 102498694 BXLMHOFNMMDNHX-NHFXJNLRSA-N 426.469 2.432 30 40 IEEB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc(C#N)cc3)cc2)CC1 13040819 BVOQUVYDXIHKDO-UHFFFAOYSA-N 442.541 2.290 30 40 IEEB CN(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101299982 DLSFOPHBFKHDCH-QZDOXPCSSA-N 445.566 2.433 30 40 IEEB COc1ccccc1CN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 102603854 QDAWNXMJVRJHHS-FGRRUMEVSA-N 446.550 2.371 30 40 IEEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1529454285 UYRAFOGMMRAYLI-KXXXJPDBSA-N 432.230 2.450 30 40 IEEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C=C([N+](=O)[O-])c3cccnc3C2=O)cc1 3178433 GTQWHLAFGRLPHL-JWGURIENSA-N 429.458 2.394 30 40 IEEB CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1CCC2 20622654 MNFKGDYPLATIKO-UHFFFAOYSA-N 435.528 2.198 30 40 IEEB Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101312554 QSFSGRNYJXNWCY-SHAAHDTPSA-N 439.559 2.121 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 15609222 AJMIYNCPRXOTQC-UHFFFAOYSA-N 443.525 2.184 30 40 IEEB CN(C)S(=O)(=O)c1ccc(CO/N=C(\N)c2ccc(OCc3cccnc3)cc2)o1 58439383 WWWUBWJSPRJNEL-UHFFFAOYSA-N 430.486 2.341 30 40 IEEB COc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)c1OC 102744282 SNRROIZPINBLII-GHNGSUTGSA-N 428.489 2.027 30 40 IEEB COc1cccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1 6059929 OZGUBQHQKJKTEI-JJIBRWJFSA-N 443.573 2.421 30 40 IEEB C=C(C)CN(CC)C(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1 10718439 AUEVJTVAZDXZOZ-HSZRJFAPSA-N 425.485 2.096 30 40 IEEB C=C(C)CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)/C=C/C(=O)O)ccc23)CC1 95481214 XPOFJEIXRRHOAE-YAQIIAKESA-N 426.473 2.067 30 40 IEEB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCS/C1=N\Cc1ccccc1 3311186 CCTYAFLGQFBELN-DQRAZIAOSA-N 445.566 2.453 30 40 IEEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1 8858550 JTNUEYQYCQSQGC-NRFANRHFSA-N 437.496 2.391 30 40 IEEB COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1 102959800 NQRFXXMROKNCOC-ZZZRMYSXSA-N 426.498 2.459 30 40 IEEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1OC 9425073 VLSUDMSVSMBDFT-SFHVURJKSA-N 433.482 2.353 30 40 IEEB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)Nc1ccc(F)cc1F 21620639 MZUKAVBTKAIWNP-LBPRGKRZSA-N 437.424 2.341 30 40 IEEB O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 8974452 HLQVODBTNRTSEF-DJCGZYENSA-N 446.506 2.096 30 40 IEEB COc1ccc(Nc2nc(N/N=C\c3ccc(O)cc3O)nc(N3CCOCC3)n2)cc1 14920425 XLBROTUBDUQPQA-XKZIYDEJSA-N 437.460 2.318 30 40 IEEB Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)c1c(O)[nH]c(=O)sc1=O 36621377 MDFCONCWFGGYPR-CMDGGOBGSA-N 435.465 2.293 30 40 IEEB C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OCC)cc3)NC(=O)N2)CC1 67287720 FWJKOHWJTUSYMW-OAQYLSRUSA-N 428.533 2.060 30 40 IEEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H](c2ccccc2OC)c2nccn2C)c1 12520038 UQERWPKJDAUOLT-HXUWFJFHSA-N 440.525 2.412 30 40 IEEB CC(C)C[C@H](C(=O)OCC(=O)NC1(C#N)CCCCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 14015563 YWYARSAMBINDBC-OKZBNKHCSA-N 429.517 2.238 30 40 IEEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 59485621 DZPROHKVTKFBQP-JKCRNJJHSA-N 448.560 2.244 30 40 IEEB C#CCn1/c(=N\C(=O)CS(=O)(=O)Cc2ccccc2)sc2c(OC)ccc(OC)c21 101133968 PMXYVNPHQZIXCB-QURGRASLSA-N 444.534 2.396 30 40 IEEB CN(CCC#N)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 3298289 FMCDQQYRHCUXTF-UHFFFAOYSA-N 441.509 2.357 30 40 IEEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 13556831 YWXNOQPKWCDLBH-JETITXFFSA-N 444.534 2.255 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 101314400 RQLVMMHWLSRYKP-ZJJJRPFJSA-N 437.326 2.460 30 40 IEEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c1C 102929920 HGZTWEKBLIAURB-BDBAMQCISA-N 429.473 2.385 30 40 IEEB C=CCN(Cc1ccc(C(=O)NCCN2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 224475031 XXYMPSWMXCWCFJ-UHFFFAOYSA-N 441.553 2.416 30 40 IEEB CN(C)c1nc(=NCc2ccccc2)nc(N/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)[nH]1 408718092 IXMBNIWXKVGQRC-OEAKJJBVSA-N 435.492 2.392 30 40 IEEB Cc1c(C#N)c(NC(=O)CN2C[C@@H](C(N)=O)Oc3ccccc32)n(Cc2ccco2)c1C 12561224 LHUFMEGTYLDAQP-FQEVSTJZSA-N 433.468 2.309 30 40 IEEB C=CCn1c(-c2ccccc2)nn(CN2CCN(C(=O)N3CCOCC3)CC2)c1=S 12983870 CMDXYXSUFIBIMU-UHFFFAOYSA-N 428.562 2.294 30 40 IEEB C=CCN(Cc1cc(OC)ccc1OC)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 13576507 UTFMSRSWJPMEFV-UHFFFAOYSA-N 430.482 2.063 30 40 IEEB C[C@H]1CC(=O)[C@H](CC(=O)O)[C@@H]1[C@@H](C(=O)C(=O)Nc1cc(Cl)ccc1Cl)[N+](=O)[O-] 17214033 ZCSJDMLHTYMQPU-WALZZHJSSA-N 431.228 2.462 30 40 IEEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)s1 102863174 WVCCTONVCHQCGG-SELCWUDQSA-N 442.541 2.299 30 40 IEEB N#Cc1c(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)nc(-c2ccco2)c2c1CCC2 20649576 QSTLPQJLGIKWEN-UHFFFAOYSA-N 445.479 2.260 30 40 IEEB COc1cc(/C=N/N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 20929941 PYJQSMBCLULTBZ-DEDYPNTBSA-N 435.458 2.346 30 40 IEEB C=CCOc1c(I)cc([C@@H]2CC(=O)N=C3NC=NN32)cc1OC 38207059 ULFDRQRUOASDHA-NSHDSACASA-N 426.214 2.041 30 40 IEEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1 9283929 DMXCOXPOXPCCJW-GFCCVEGCSA-N 443.481 2.484 30 40 IEEB C=CCNc1nc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cs1 10132568 URBLHVVYSGBDHQ-HNNXBMFYSA-N 435.527 2.118 30 40 IEEB CCCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C 12558731 WMGCVCYIBBDDSP-RGVLZGJSSA-N 433.310 2.442 30 40 IEEB COc1c2c(cc3c1[C@H](C(=O)Nc1c(C)cccc1C)[N+](C)(CC(N)=O)CC3)OCO2 1904768 UGMRBKGFAYAQRO-TUHVGIAZSA-O 426.493 2.209 30 40 IEEB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)NC1CC1 14246384 TWRAGPZHDDFIFT-ZDUSSCGKSA-N 443.481 2.192 30 40 IEEB CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 36392362 QDBFWVBZKZPWJM-UHFFFAOYSA-N 436.534 2.008 30 40 IEEB Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@H](CNC(=O)Cc1ccc(C#N)cc1)OC2 1565556342 RSJHUDOQHJVVBD-HXUWFJFHSA-N 443.507 2.022 30 40 IEEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2C[C@H](O)c1ccccc1 9089463 WKUOUTRHGDGJQO-IMQYADFFSA-N 438.875 2.256 30 40 IEEB C[C@H](OC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)C(=O)N(CCC#N)c1ccccc1 14076188 HRLANAQNEKYNDO-DGGJZMOXSA-N 440.500 2.366 30 40 IEEB COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC)cc1)C1=C(N2)c2ccccc2C1=O 18219684 FSJQGJIXQNLOQX-QGZVFWFLSA-N 431.448 2.357 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 102487009 YCZCXVDKBAQWRP-NHFXJNLRSA-N 437.452 2.349 30 40 IEEB Cc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 5956090 KCKSNTWIIVFYIL-MNVIUDHYSA-N 438.505 2.190 30 40 IEEB C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(CCO)CC1 20019540 DBVYVQWTHDGOHM-QGZVFWFLSA-N 426.561 2.087 30 40 IEEB Cc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101312180 HWCIOUZDWTUTJA-MVPMXXAQSA-N 439.559 2.121 30 40 IEEB COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCO)cc(Br)c1O 102692103 ONTJHRYHQTWMMD-BXWAGETQSA-N 438.230 2.170 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)cc1OC 102750306 VRKKDGPQJOTHSR-NHFXJNLRSA-N 442.516 2.037 30 40 IEEB N=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O 100496379 SZKUSDNLAVRFBT-IXJMWADBSA-N 442.413 2.427 30 40 IEEB C=CCN(CC=C)C(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9410457 JGQGWQOOEPVHCA-UHFFFAOYSA-N 431.558 2.415 30 40 IEEB COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 9487286 DSHDCRRFFWBCGC-KLIUQJDJSA-N 430.935 2.129 30 40 IEEB CCCCOc1cccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101310397 HYSBNZPIZJDCSW-BSMWSGRKSA-N 440.543 2.332 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccco1 102559634 HADNUOLGPNWLHZ-UYTDBDHRSA-N 436.258 2.473 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 224815072 IGAAAWLWZLZPRF-HNNXBMFYSA-N 431.514 2.404 30 40 IEEB Cc1cc(/C=N/NC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1cccc2ccccc12 20507322 ZAWBPETZNACRKX-FWGVBELNSA-N 443.511 2.349 30 40 IEEB C/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 21334057 XASFRVNMVUTYPY-MRDJGTGFSA-N 442.497 2.460 30 40 IEEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 101311618 NSTYHAKSRXUGOL-BMIAZUDFSA-N 432.296 2.103 30 40 IEEB C=CCN1CCN(C(=O)[C@H]2CC(=O)N(C)C2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19587295 UBAISPJVRRXDCT-VXKWHMMOSA-N 446.551 2.242 30 40 IEEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 102746228 SSHFZSQJHRTPIO-JBCNATCCSA-N 438.528 2.181 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c1C 102859847 GKYVWSTVHQVPLG-CQGUWYRNSA-N 429.473 2.385 30 40 IEEB CO[C@]12[C@@H](CCC3=CC(=O)CC[C@@]31C)[C@@H]1CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H]2O 118935475 ZFYLDNFHXRPUCP-VEMDTOQDSA-N 434.529 2.121 30 40 IEEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCSCCO)C[C@H]1C)C2=O 604404786 RXVPOSUKGVDNHH-GIPWTMENSA-N 441.933 2.479 30 40 IEEB biogenic O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 20083718 KOQNZIOCWMPSSF-MRXNPFEDSA-N 427.325 2.166 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1F 102752494 MVQYKWSTWXZAFC-LFVOPCPISA-N 430.432 2.181 30 40 IEEB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1C 10021725 DWBGHECKVQQUGC-LAUBAEHRSA-N 437.562 2.185 30 40 IEEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)s1 102927571 BSPXXXKSHPIBSD-SELCWUDQSA-N 442.541 2.299 30 40 IEEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 9443901 OXMRZMFFFNKPCQ-DEDYPNTBSA-N 448.457 2.181 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F 13720613 POJLYOGZEJTWEX-LJQANCHMSA-N 428.464 2.076 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3C)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 35314465 VCFKDZZQTQOSSR-LMHDGWJKSA-N 435.524 2.329 30 40 IEEB C=CCSc1nnc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1 225521376 DWHPLUQPJBEMPL-UHFFFAOYSA-N 444.560 2.238 30 40 IEEB COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)c1 13693344 QWISQCVUQBFICT-IBGZPJMESA-N 428.489 2.184 30 40 IEEB N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)cc1 40132853 DGEIWZXZJKLARO-UHFFFAOYSA-N 439.415 2.404 30 40 IEEB C=CCN1C[C@@H](C(=O)NC2CCN(Cc3cc(-c4ccccc4F)nn3C)CC2)CC1=O 72390498 NNYFRSALGNBGNQ-KRWDZBQOSA-N 439.535 2.341 30 40 IEEB Cc1c(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-] 13556681 SUOARXQQPGGKFQ-HMMYKYKNSA-N 427.402 2.069 30 40 IEEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 102883353 BQGKSXHWHZBULV-IAMBOQNYSA-N 446.507 2.397 30 40 IEEB N#Cc1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1 3363438 YWDCLMFNYTYMDZ-UHFFFAOYSA-N 447.416 2.256 30 40 IEEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccco1 20102533 OSWNHGHSTIBOEA-LJQANCHMSA-N 441.440 2.488 30 40 IEEB COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c1 22785338 JEADUCZGQIKMPS-HMAPJEAMSA-N 440.496 2.136 30 40 IEEB CCN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c2ccccc21 409220078 UBBWVTBPWARMHH-TURZUDJPSA-N 444.499 2.056 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 9437140 LIBCPKOLKWDYHL-SFHVURJKSA-N 430.388 2.321 30 40 IEEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O 409083579 VJCAIZXIPJPFFD-GDNBJRDFSA-N 449.481 2.205 30 40 IEEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cn2nc(O)c3ccccc3c2=O)c1 3297059 YBFHRZQTFSMNCZ-UHFFFAOYSA-N 434.452 2.209 30 40 IEEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(OC)c(OC)c2)n2nnnc2N1 13123643 VVUNQAVMCQPTOU-IBGZPJMESA-N 435.440 2.324 30 40 IEEB C=CCOc1c(I)cc([C@H]2CC(=O)N=C3NC=NN32)cc1OC 38207060 ULFDRQRUOASDHA-LLVKDONJSA-N 426.214 2.041 30 40 IEEB CN(C)c1ccc(/C=N/NC(=N)S[C@@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1 102128613 KXMOXSOZVRRMQX-UXHMZNKVSA-N 439.497 2.374 30 40 IEEB COc1ccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1OC 5851891 WXELTYCTUAXNJP-FGMCQLMKSA-N 436.445 2.447 30 40 IEEB O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 8854954 SSSDNLJIGXAAPT-KRWDZBQOSA-N 427.369 2.464 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)n1 13692782 NDOIYTICOTWBKZ-HXUWFJFHSA-N 440.475 2.143 30 40 IEEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1 2237686 RUOPXVLKXYGDIK-MOSHPQCFSA-N 425.441 2.027 30 40 IEEB Cc1c(/N=N/c2ccccc2)c(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N 5956420 UPWGPMLIPLXQSD-VPWIRDAHSA-N 430.486 2.094 30 40 IEEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC 9225250 FBYPHBYRVIIHRZ-SFHVURJKSA-N 440.496 2.303 30 40 IEEB CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(C(=O)OC)Nc3nnnn32)ccc1O 10232436 ZMNIWLXAWUHQKI-INIZCTEOSA-N 427.442 2.164 30 40 IEEB COc1nc(N/N=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)nc(N2CCOCC2)n1 8935055 POUNEPPICHCMLN-QGMBQPNBSA-N 428.236 2.378 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1C 102864069 NGSUQVYOVGDNHG-MRJHHRETSA-N 437.496 2.153 30 40 IEEB COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)cc(Br)c1O 9059472 MDRPEFSFHPQPMM-CQSZACIVSA-N 438.230 2.327 30 40 IEEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)c2nc[nH]n2)CCO1 19016017 WFGQTBLLHDJCDM-QFIPXVFZSA-N 437.525 2.289 30 40 IEEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccncc3)ccc2O1 703251 LDRDJMWJCWWXIL-OPAMFIHVSA-N 449.507 2.316 30 40 IEEB CCCCN1C(=O)C(=O)C2=C(c3ccc(Cl)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213 8955724 FSFJSHVOCARFOJ-JTHBVZDNSA-N 441.867 2.028 30 40 IEEB COc1nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(N2CCOCC2)n1 13477957 KDKQYRIZAAUJRK-UDWIEESQSA-N 425.405 2.331 30 40 IEEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 32634893 NEIYGZHRUXQCBD-RYQOADHGSA-N 439.559 2.203 30 40 IEEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(O)c(OCC)c1 169708922 CVDHRWKLIYGYRO-URFJDIBFSA-N 432.469 2.289 30 40 IEEB C[C@@H](C#N)CSc1ccccc1NC(=O)C(=O)N[C@@H]1CCN(C2CCN(C)CC2)C1 615311141 IBQIDRMETKYIED-DLBZAZTESA-N 429.590 2.162 30 40 IEEB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C 32753396 JQWSMVZFWIWDAH-INIZCTEOSA-N 442.541 2.284 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccccc2F)cc1 102701557 RKSGQGZYWUZBMR-MRJHHRETSA-N 439.487 2.161 30 40 IEEB CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409405125 GLRHPJPYRNNTEL-IYNKWVJVSA-N 425.485 2.224 30 40 IEEB CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(C(F)(F)F)cc3F)CC2)CC1 1889131828 YHBNBHCOBOCYCK-UHFFFAOYSA-N 442.457 2.392 30 40 IEEB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccccc1C#N 12879712 HGUVNHYOTFAYAJ-LBPRGKRZSA-N 437.424 2.075 30 40 IEEB CC(=O)c1cc(C#N)c(SCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)nc1C 40012645 LYHPGIOKFJSXPJ-LLVKDONJSA-N 444.538 2.182 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)cc1OC 102750307 VRKKDGPQJOTHSR-YDJIHCHBSA-N 442.516 2.037 30 40 IEEB Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@@H](CNC(=O)Cc1ccc(C#N)cc1)OC2 1614940871 RSJHUDOQHJVVBD-FQEVSTJZSA-N 443.507 2.022 30 40 IEEB N=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 12428873 UNDMBZIRTJDQMO-LKKXKRCMSA-N 441.425 2.217 30 40 IEEB N#Cc1cccc(CN2CCC3(CC2)O[C@@H](C(=O)NCc2cccnc2)Cn2ccnc23)c1 96243827 IDSNDHKIZMTIJC-JOCHJYFZSA-N 442.523 2.356 30 40 IEEB C#CCSc1nc2ccsc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889061774 VSINPAZZBQHTRL-HNNXBMFYSA-N 438.534 2.302 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311882 RUBUSLNPLHEACF-PYMGFVNVSA-N 437.326 2.460 30 40 IEEB COCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)C(C)(C)C 15910379 GIQNLFADJWDXGJ-HLRPOYKGSA-N 436.480 2.276 30 40 IEEB C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccc(O)cc1O 16136746 KVZXXDUUTHDMCR-YJCKXXIQSA-N 443.441 2.346 30 40 IEEB CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C\N3CCCCCC3)[C@H]2SC1(C)C 13704173 NPGNOVNWUSPMDP-UMEUOAKRSA-N 439.578 2.412 30 40 IEEB world CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O 409355832 FGAZGEGLIIFOLK-GFCCVEGCSA-N 426.385 2.223 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2CC(=O)N(C)C2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19587301 UBAISPJVRRXDCT-FGZHOGPDSA-N 446.551 2.242 30 40 IEEB C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O 81146041 DEFOZIFYUBUHHU-VEMDTOQDSA-N 432.488 2.387 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccccc2F)cc1 102701563 RKSGQGZYWUZBMR-JBCNATCCSA-N 439.487 2.161 30 40 IEEB Cc1ccc(S(=O)(=O)N/N=C\C(Br)=C(/Br)C(=O)O)cc1 104200908 MWDQHNYDQHYRKE-ZCUCFBJESA-N 426.086 2.345 30 40 IEEB N#Cc1cccc(N2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C#N)c3)C(=O)[C@H]42)c1 5892481 GZQWFNJRACDGTN-JZHHSBMOSA-N 448.438 2.157 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1)c1ccc([N+](=O)[O-])cc1 9425231 POYTZFBGZWODEU-GOSISDBHSA-N 430.388 2.321 30 40 IEEB C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 9827530 LIFYOQHURSDIAN-UHFFFAOYSA-N 428.436 2.427 30 40 IEEB COC(=O)/C(=N/NC(C)(C)C)[C@H](C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl 17214767 DNMHDDPDFHRGTO-GLXUHCQUSA-N 446.287 2.207 30 40 IEEB COc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc2c1OCCO2 35338920 UPOMQUOTDOFEQU-UHFFFAOYSA-N 431.470 2.189 30 40 IEEB COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 4328206 RDKXDOSGRJTQTN-LJQANCHMSA-N 430.512 2.314 30 40 IEEB COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(OC)c1)C1=C(N2)c2ccccc2C1=O 8994152 DUQKTQLONSFLBV-KRWDZBQOSA-N 431.448 2.357 30 40 IEEB COc1ccc(CNC(=O)[C@H](C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1 12852333 ZFRCBDPHPIWDKL-BGHCKBSUSA-N 428.441 2.413 30 40 IEEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCNCCO)cc1OC 25180101 YAIJVSRKSKBQIQ-NRFANRHFSA-N 440.496 2.172 30 40 IEEB CN(CC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 49574702 XJSRJQFOXRPEQU-HXUWFJFHSA-N 446.960 2.370 30 40 IEEB C=CCOc1ccc(C(=O)N2CCC(c3c(S(C)(=O)=O)cnc4ncnn34)CC2)cc1 72334963 CKGIQNXNNFMTMH-UHFFFAOYSA-N 441.513 2.112 30 40 IEEB C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccc(OC)cc2)c1=N 101077488 IXCWLOPAXARVJO-UHFFFAOYSA-N 429.480 2.296 30 40 IEEB Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101305900 UMOQDGJZZPFBIL-MVPMXXAQSA-N 439.559 2.121 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102530872 SWZBATZAGANGFU-YDJIHCHBSA-N 426.469 2.432 30 40 IEEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 102736878 IGWLEASAOQDZQB-GHNGSUTGSA-N 430.530 2.232 30 40 IEEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1 408881574 NHQIOKLODNHTMD-FSJBWODESA-N 440.481 2.241 30 40 IEEB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N 9561785 QTPUDKHFICGLLO-LJQANCHMSA-N 441.509 2.357 30 40 IEEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)c1ccccc1 13623729 RXCMKUGVRHFVTE-VGHMCYQWSA-N 430.507 2.326 30 40 IEEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 13691359 PQJDRDOSMHZRMK-HXUWFJFHSA-N 441.459 2.140 30 40 IEEB C=CCNC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 15803067 OROZPOUQUUXDQI-INIZCTEOSA-N 428.510 2.281 30 40 IEEB C=CCn1c(SCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)nnc1-c1ccoc1C 29356265 HEUVWUVESNGRNT-KRWDZBQOSA-N 439.497 2.404 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9042838 VBDXNKGGGIZOCC-JBCNATCCSA-N 437.496 2.234 30 40 IEEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1 28048124 XIVDAYZZDCBAHD-UHFFFAOYSA-N 426.520 2.090 30 40 IEEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O 409298522 ZPOFPOOMIIRHSV-UHFFFAOYSA-N 445.273 2.222 30 40 IEEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 102716255 IAKXZFLSAKKFCH-JETITXFFSA-N 444.534 2.302 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccco1 102858630 IJEBVJQOOWKORP-LFVOPCPISA-N 441.440 2.332 30 40 IEEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCN(C)C 9312535 IPKUMHKOJARVEQ-JBCNATCCSA-N 438.480 2.450 30 40 IEEB C=CCn1nnnc1NCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1 22111429 UWAFRBVXHROSLE-UHFFFAOYSA-N 433.476 2.343 30 40 IEEB O=C(CN1CC[C@H](Nc2ccccc2)C1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 58344666 IDIIVADMFLALCB-IBGZPJMESA-N 441.557 2.282 30 40 IEEB Cc1ccc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)cc1S(=O)(=O)N1CCOCC1 72308002 CJVZUWBDIUUVEV-UHFFFAOYSA-N 431.518 2.091 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1C 102879622 YQOVAADMBMHUGR-ZMESVYRVSA-N 440.500 2.187 30 40 IEEB Cc1nnc2c(N3CCC(OCC#CCN4CCN(c5ccccc5)CC4)CC3)nccn12 1889217635 PJUHPORLJUYABH-UHFFFAOYSA-N 445.571 2.244 30 40 IEEB N#Cc1cccc2[nH]cc(C[C@H](N)C(=O)N[C@@H](Cc3c[nH]c4cccc(C#N)c34)C(=O)O)c12 2362801346 AHYBXDYYZLNYHS-PXNSSMCTSA-N 440.463 2.074 30 40 IEEB CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)O[C@@H]1CC(=O)C(C(C)=O)=C(O)[C@@]21C 1563327 CFUOSEIBRPBZQW-JLCFBVMHSA-N 430.409 2.441 30 40 IEEB C=CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 9310110 HJQXJSAEOXLBPK-MFKUBSTISA-N 444.495 2.493 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 101304026 IMIXBZXDLDWLCQ-OFGXNVERSA-N 430.935 2.192 30 40 IEEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3ncn(C)n3)C[C@H]1C)C2=O 604404779 RSWDZPHGFYGBEZ-SBKAZYGRSA-N 432.864 2.082 30 40 IEEB biogenic COc1cccc(CNC(=O)c2ccc(C)c(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 9860689 CLTKAVROGPMJGJ-MOPGFXCFSA-N 445.566 2.423 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)CC)c2ccccc2O1 13681962 HLFCXIOUSZVHGS-LJQANCHMSA-N 429.498 2.158 30 40 IEEB C=CCN1C(=O)/C(=C\c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)SC1=S 26688449 NIJNVBDCJXZAMS-DTQAZKPQSA-N 441.582 2.142 30 40 IEEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 102716258 IAKXZFLSAKKFCH-VAYKLRKYSA-N 444.534 2.302 30 40 IEEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1 102893861 HJVPSICUSZKHHW-WOOAAIBNSA-N 444.509 2.005 30 40 IEEB CCCCCCC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)CCCCCC)=C(N2CC2)C1=O 104374040 DGHMMLJLIHHGAO-UHFFFAOYSA-N 444.576 2.366 30 40 IEEB COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 9487285 DSHDCRRFFWBCGC-ISXLYWAISA-N 430.935 2.129 30 40 IEEB COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2cccc(Br)c2)n2nnnc2N1 10232497 SIKSJWDKVLIASS-AWEZNQCLSA-N 430.218 2.354 30 40 IEEB C=CCN(Cc1cccc(OC)c1OC)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 13591139 ZCEVBVFMNPJQAI-UHFFFAOYSA-N 430.482 2.063 30 40 IEEB NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 90743985 JFLDMPJJDKVFBV-UHFFFAOYSA-N 428.388 2.045 30 40 IEEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21 101307276 WLCRMXXTEKUURS-GIZFXCGESA-N 446.934 2.205 30 40 IEEB COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nn(C)c2C)C(=O)C(=O)N1CCCN(C)C 102752686 VELKAUBCTFNVNE-YDJIHCHBSA-N 426.517 2.419 30 40 IEEB CC(C)S(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)cc1 1889184623 NBKODTDHPIMKAY-PMACEKPBSA-N 438.553 2.273 30 40 IEEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)CO)ccc3C2=O)c(OC)c1OC 12902641 KYFJTUQDUHYAFF-ATDWHHCWSA-N 443.452 2.204 30 40 IEEB biogenic N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)cc1 40133131 SWIDDCNZMASHOM-LJQANCHMSA-N 427.482 2.229 30 40 IEEB Cc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(Cc3ccco3)c2=O)s1 3434411 HZGNJFVUZQYUIV-ZZVQICPCSA-N 425.535 2.047 30 40 IEEB COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCC(=O)O)ccc3C2=O)c1OC 12885385 LZCQSVDNHPLMHK-ZDLGFXPLSA-N 427.409 2.290 30 40 IEEB biogenic CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C#N)cc1 44974261 VLISLLOVCFFBIK-GOSISDBHSA-N 442.475 2.487 30 40 IEEB COc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)c1OC 102737067 PQQLECRLQSVGDN-WOOAAIBNSA-N 442.516 2.417 30 40 IEEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)s1 1831594 CBCJEGYWJYSSFO-KRWDZBQOSA-N 428.514 2.065 30 40 IEEB NS(=O)(=O)c1ccc(N/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)c([N+](=O)[O-])c1 9090266 ILLOZMJECNLFJL-UHFFFAOYSA-N 430.229 2.317 30 40 IEEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 9451433 NSTYHAKSRXUGOL-GERDJBSHSA-N 432.296 2.103 30 40 IEEB C[C@H](OC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)C(=O)N(CCC#N)c1ccccc1 14076190 HRLANAQNEKYNDO-QQMNAOGKSA-N 440.500 2.366 30 40 IEEB N#Cc1ccc(N2C[C@H]3CCN(C(=O)c4ccccc4S(=O)(=O)C(F)F)[C@H]3C2)nc1 1889179467 AHJIICKPGPULLM-ZBFHGGJFSA-N 432.452 2.300 30 40 IEEB COCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc12 2252855 XDTKXCMGGMUZGC-LGJNPRDNSA-N 448.483 2.442 30 40 IEEB COC(=O)[C@]1(C#N)[C@@H](c2cccc(Cl)c2Cl)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 9216171 YVKGSHONDCACAF-COCVIAQXSA-N 434.279 2.341 30 40 IEEB C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1 9327834 KKZFVPVDWHYYCJ-UHFFFAOYSA-N 449.964 2.041 30 40 IEEB CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccccc3)nc(N3CCOCC3)c2CO1 40287995 SSRSDWOOEOAYSF-UHFFFAOYSA-N 436.512 2.336 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 101308696 BYGNTYNSYDLWQW-APPTVTTBSA-N 437.326 2.460 30 40 IEEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC 408548519 IBPTXZQYMGMDBL-NTUHNPAUSA-N 439.262 2.478 30 40 IEEB N#Cc1ccsc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 14015577 GHWCNJPUVWWCLI-UHFFFAOYSA-N 436.471 2.330 30 40 IEEB O=c1ccc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc2o1 22903065 QCHCGOPCPCDZHN-UHFFFAOYSA-N 447.494 2.064 30 40 IEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)cc2)cc1 9458158 FFOZVNUDXGMVRK-HXUWFJFHSA-N 427.453 2.378 30 40 IEEB COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1OC 9540435 QAZCFKRYQLUJSW-RMKNXTFCSA-N 440.452 2.488 30 40 IEEB O=C(C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 15080761 KIEDCEYKYJTXKA-IBGZPJMESA-N 425.441 2.145 30 40 IEEB CC(C)(C)OC(=O)N[C@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1 256005793 UZVYXLRCVBQZNV-OAHLLOKOSA-N 434.445 2.011 30 40 IEEB Cc1ccc2nc(NCCCNC(=S)NCCCN3CCOCC3)c(C#N)cc2c1 20151310 MRGZFVKPAOUTFY-UHFFFAOYSA-N 426.590 2.403 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1/C=N/Cc1ccco1 408530246 DPQXPCBFUGGBPU-AGZSBTIMSA-N 437.193 2.354 30 40 IEEB COc1ccccc1[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1CCOCCO 9470961 NQVWTWNZPLSCDW-LJQANCHMSA-N 442.424 2.191 30 40 IEEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 12761535 PGGAEJHFVGILLV-IBGZPJMESA-N 426.494 2.347 30 40 IEEB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O 14186378 DDQQHTXAMRTSQT-HXUWFJFHSA-N 426.454 2.187 30 40 IEEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@]12C(=O)N(C)c1ccccc12 15953347 HGHUKDBDFYWYJP-XMMPIXPASA-N 436.464 2.441 30 40 IEEB COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316265 UAAJFDRVYVETRU-NHYAMVBKSA-N 446.934 2.205 30 40 IEEB CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 5063286 PNBPHQHQWIKLKD-VLQCVTHLSA-N 434.466 2.124 30 40 IEEB COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1 9409581 PXFVBHGQEHITAO-LFKKDODXSA-N 446.506 2.339 30 40 IEEB C=CCc1cc(CN2CCC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc(OC)c1O 19549385 PSWHWLVBRXIFIX-IBGZPJMESA-N 440.544 2.429 30 40 IEEB N#Cc1cccc(CN(Cc2cccc(C#N)c2)[C@@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2O)c1 77263649 PXYMYAJOJMLOQT-SMIHKQSGSA-N 430.508 2.087 30 40 IEEB biogenic,in-vitro O=C1C(=O)N(CCOCCO)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102869717 PTWBOWCHRFVEOJ-SELCWUDQSA-N 430.388 2.165 30 40 IEEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(C[C@H]4CCCO4)c3nc12 9184941 CIMGORAANATHHE-XQTMCRIDSA-N 440.463 2.144 30 40 IEEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O 13123457 REJUKMVQJLIIDK-LJQANCHMSA-N 435.440 2.411 30 40 IEEB C[C@@H](OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)C(=O)NC(=O)NC1CCCCC1 28847900 SIHKKEGGBDZRRY-CNELAYHGSA-N 447.454 2.434 30 40 IEEB Cc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1 102890938 UOKOTSHUAYUGHY-LFVOPCPISA-N 426.425 2.334 30 40 IEEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1nn(CC)c(=O)c2ccccc12 3325348 JIOQGBXGPHXPPN-UHFFFAOYSA-N 426.454 2.465 30 40 IEEB O=C(/C(=C\N1CCOCC1)c1nnnn1-c1ccc(Br)cc1)C(F)(F)F 16158859 LCJJZCLQTZFCBV-FMIVXFBMSA-N 432.200 2.229 30 40 IEEB CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCCOC)CC1 9348782 CQVZXKSFEUAJEF-KRWDZBQOSA-N 439.516 2.169 30 40 IEEB Cc1ccc(CCNC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 9860354 ZGRIUUAWQWWHBS-RBUKOAKNSA-N 429.567 2.457 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12814881 XRDMFXDQYPEFFC-UHFFFAOYSA-N 445.508 2.198 30 40 IEEB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O 22297349 ZRGPILZYBYIJQM-HXUWFJFHSA-N 426.816 2.346 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 33939866 MDMFAGFHCFEVOC-WGMIXOHXSA-N 449.551 2.088 30 40 IEEB C#Cc1cccc(N2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C#C)c3)C(=O)[C@H]42)c1 5892460 FQMQJOTYMKWZHX-JWDUHDAQSA-N 446.462 2.376 30 40 IEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1 24147371 QIZDHIJZMXIWPK-RUZDIDTESA-N 449.507 2.356 30 40 IEEB CN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 15890545 DLSFOPHBFKHDCH-DQBSXFRDSA-N 445.566 2.433 30 40 IEEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(CC(=O)NC2CC2)CC1 22775891 UJUBMLAUXNGUFN-HNNXBMFYSA-N 429.590 2.112 30 40 IEEB CCOC(=O)C1=C(C(C)=O)C(c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C(=O)OCC)N1 1588794 JWHXTIHTDZRINW-UHFFFAOYSA-N 430.413 2.094 30 40 IEEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 12899067 LTCYFTUXYLPOES-UKRRQHHQSA-N 431.543 2.357 30 40 IEEB O=C(CSc1cccc[n+]1[O-])Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 13144963 YGZXUVCNAKQYOA-UHFFFAOYSA-N 434.543 2.302 30 40 IEEB COCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1C 48235937 WBPRTDJLDCGDBF-UHFFFAOYSA-N 441.488 2.134 30 40 IEEB COc1cccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)c1OC 102744286 SNRROIZPINBLII-SELCWUDQSA-N 428.489 2.027 30 40 IEEB C=C1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 9086739 GZZOIUXAOCRHRR-DNQXCXABSA-N 430.552 2.486 30 40 IEEB CC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21 13030560 FDOKQVZAJATZRG-SGWCAAJKSA-N 442.479 2.472 30 40 IEEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/n1cnnc1 100859879 ORZIFGVQYIAYTN-JEEMYIIMSA-N 435.307 2.319 30 40 IEEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 226669016 BJUZHLVXPFXLHR-YTOKXKOHSA-N 432.230 2.450 30 40 IEEB CCOC(=O)C1=C(C(C)=O)C(c2cccc([N+](=O)[O-])c2)C(C(C)=O)=C(C(=O)OCC)N1 1588795 QRFAGRHLIGUEOE-UHFFFAOYSA-N 430.413 2.094 30 40 IEEB N#Cc1ccccc1OCC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8988650 PFQKHJONCRUCTR-UHFFFAOYSA-N 426.432 2.464 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccco1 102498263 UHOHETUAPRQXIK-WOOAAIBNSA-N 441.440 2.332 30 40 IEEB COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 9302117 HYCZGOVZKMNNBH-GHNGSUTGSA-N 430.457 2.289 30 40 IEEB CCCn1c(=O)n(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2ccccc21 12868104 YSHBYZPCOUBDAU-UHFFFAOYSA-N 439.541 2.049 30 40 IEEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1 102498702 BXLMHOFNMMDNHX-YDJIHCHBSA-N 426.469 2.432 30 40 IEEB C=C1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@@H]1n1[nH]c(=O)n(Cc2ccccc2)c1=O 100934333 NFPGEIZVAHSMNV-ZCNNSNEGSA-N 430.464 2.083 30 40 IEEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 101317923 YZWCKPQXDRTWHX-FXENKHCOSA-N 430.507 2.259 30 40 IEEB CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 105578568 FWRRURPRGINXSY-OAHLLOKOSA-N 434.445 2.011 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 245229847 HFRKEIRSJBYMLJ-BLVLRDCBSA-N 443.588 2.323 30 40 IEEB NS(=O)(=O)c1ccc(CCN/C(=N/S(=O)(=O)c2cccs2)c2ccccc2)cc1 12572736 BGMRTNLGJIJILM-UHFFFAOYSA-N 449.579 2.363 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12633515 LMRDULZCFDZKMJ-UHFFFAOYSA-N 441.534 2.407 30 40 IEEB O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2COC(=O)c2ccc([N+](=O)[O-])cc2)c1 22008096 BQUUBANWAMKLPZ-IRXDYDNUSA-N 445.453 2.419 30 40 IEEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409356684 HCNOSFBBXILMJY-JTQLQIEISA-N 446.803 2.486 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(O)nc3cc(F)ccc23)CC1 523497036 CKGBUTFVCHYCPQ-UHFFFAOYSA-N 440.456 2.098 30 40 IEEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H]3CSC[C@H]3O)C[C@H]1C)C2=O 604404368 FPYUQGZUQAFNTJ-OALYRESLSA-N 439.917 2.230 30 40 IEEB biogenic COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(OC)c1 102749264 GBANWBKIGUJLBC-YDJIHCHBSA-N 425.485 2.472 30 40 IEEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)NC(C)C)C[C@H]1C)C2=O 604405830 SBIPVEHPOCEBNW-FIKIJFGZSA-N 436.892 2.278 30 40 IEEB biogenic O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 9488365 YWXNOQPKWCDLBH-VAYKLRKYSA-N 444.534 2.255 30 40 IEEB CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCOCC3)ccc21 22734921 YIAXKSMSMUNPLI-QHCPKHFHSA-N 447.539 2.069 30 40 IEEB Cc1c(NC(=O)CSCC(=O)NCC#Cc2ccccc2)c(=O)n(-c2ccccc2)n1C 32899012 VTGLDTSXYUZZNO-UHFFFAOYSA-N 448.548 2.324 30 40 IEEB COc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101306919 UPFYHTYAMDTRLR-QNVBTPIISA-N 432.523 2.376 30 40 IEEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 408919219 UYRAFOGMMRAYLI-WKKWAXIPSA-N 432.230 2.450 30 40 IEEB N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NCc4ccnnc4)cs3)n2)C1 585294983 XJYXCXUJEQYEEV-HNNXBMFYSA-N 435.517 2.100 30 40 IEEB C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9327666 MEORCTBEGKJRAW-UHFFFAOYSA-N 441.469 2.447 30 40 IEEB COCCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1=O 9612956 ZYGKGESOZPFPPU-YBFXNURJSA-N 436.449 2.141 30 40 IEEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1=O 9766936 RRLCXQOKIZYUEX-UHFFFAOYSA-N 449.463 2.101 30 40 IEEB C=CC(C)(C)[C@]12C=C(OC)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)N[C@@]31N(OC)c1ccccc12 14588065 SOHAVULMGIITDH-SSDCDQDPSA-N 447.495 2.438 30 40 IEEB in-vitro COc1ccc(CNC(=O)[C@@H](C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1 12852330 ZFRCBDPHPIWDKL-LZCVXGSNSA-N 428.441 2.413 30 40 IEEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 9356868 LUAZUANTMXRDIM-IBOXJLQUSA-N 427.325 2.009 30 40 IEEB Cc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)c1 12897695 SGGFNWVGSHXRFS-UHFFFAOYSA-N 442.541 2.270 30 40 IEEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 101311624 NSTYHAKSRXUGOL-XVHVMQSESA-N 432.296 2.103 30 40 IEEB N#CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I 409362642 SEHTYWSIWXLBSV-UHFFFAOYSA-N 446.204 2.491 30 40 IEEB O=C(COC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F)Nc1ccc(F)c([N+](=O)[O-])c1 3321456 ZVBXXSJDXPYXDU-PZBABLGHSA-N 433.314 2.325 30 40 IEEB O=c1c2cnc3ncnn3c2ccn1-c1ccc(S(=O)(=O)/N=C(\O)c2ccccc2)cc1 38784102 WAYFKSBKSKIWRW-UHFFFAOYSA-N 446.448 2.122 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC 408705368 DCTQKOOCYVVMLJ-UHFFFAOYSA-N 445.497 2.126 30 40 IEEB COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)c1OC 13692586 MKZYPZFDBAQFDM-SFHVURJKSA-N 428.489 2.184 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 9243847 WNRYBUBAUKUIEA-DTGMCDEASA-N 437.326 2.460 30 40 IEEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccc(Br)cc12 12412755 RVTZVZWRLYHQCA-IBGZPJMESA-N 433.258 2.410 30 40 IEEB CC(=O)Nc1ccc(/C(C)=N/OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 14396936 OSSKRYQXWBNZAH-OEAKJJBVSA-N 432.502 2.275 30 40 IEEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 19638053 VDDZWWJCBWYEOA-YHJVDBJQSA-N 443.496 2.498 30 40 IEEB C=CCn1c(SCC(=O)NCc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccs1 98086759 BIKSCDTVWRONHA-UHFFFAOYSA-N 449.583 2.249 30 40 IEEB CN(C)/C=N/c1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F 102203304 GKWAQSJPMOCJHR-DJKKODMXSA-N 442.232 2.299 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 13685232 NEVZGRUIJXPPOY-GOSISDBHSA-N 430.530 2.009 30 40 IEEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1 100864365 LGYLWMTVHRSFIN-OLRQPGBRSA-N 444.538 2.480 30 40 IEEB C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222704879 ZVPKWSUVWMXFLE-IBGZPJMESA-N 443.569 2.168 30 40 IEEB COCCOC(=O)C1=C(N)OC(C)=C(C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 2056704 DOPWRZRGHLTITP-DEOSSOPVSA-N 434.448 2.424 30 40 IEEB COc1ccccc1[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCOCCO 9425062 XOECCYUIILHZLW-IBGZPJMESA-N 442.424 2.191 30 40 IEEB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1/N=C/C1C(=O)NC(=O)NC1=O 101436774 OMTGRSZQGCQFCZ-ODCIPOBUSA-N 445.453 2.294 30 40 IEEB CC(=O)N1CC[C@@H]2[C@H](C1)C(=Nc1ccc(-c3cnn(C)c3)cc1F)NN2[C@H]1CCOC1 725236974 SLSBVDFGZBSEDR-BBTUJRGHSA-N 426.496 2.102 30 40 IEEB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)nc(OC)n1 1746634 AFHQMNUVRYNVTI-UHFFFAOYSA-N 439.453 2.419 30 40 IEEB NC(=O)c1cncc(C#CC2(NC(=O)CN3C[C@@H](c4ccccc4)CC3=O)CCCCC2)c1 12224553 CXQUMRIJBHCQSM-QFIPXVFZSA-N 444.535 2.367 30 40 IEEB C=CCNC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1 23552708 QZNOJPGASABCHO-MRXNPFEDSA-N 445.541 2.178 30 40 IEEB COCCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)C(C)(C)C 33409811 SCVIDBXASKWPRI-YYASDEIUSA-N 436.480 2.276 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 100937868 WSTCUESNIBAYAD-VJRAVMGKSA-N 436.433 2.172 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 101315790 ZPFSHESKWVZYMK-ZJJJRPFJSA-N 437.326 2.460 30 40 IEEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1C 102865308 RKNKUMHUEZQFGF-WENBPLFZSA-N 440.500 2.187 30 40 IEEB CCOc1ccc(-n2c(=C(C#N)C#N)s/c(=C\c3ccc(C(=O)OC)cc3)c2=O)cc1 2646902 CZSLBGXNNBDVSK-NDENLUEZSA-N 431.473 2.111 30 40 IEEB C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 22999019 ROXIWEOFPRKLOM-HSZRJFAPSA-N 435.572 2.034 30 40 IEEB COc1ccc(/C=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 97840667 KZQTWVHCKJXWQB-HAVVHWLPSA-N 445.541 2.303 30 40 IEEB COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316262 UAAJFDRVYVETRU-GIZFXCGESA-N 446.934 2.205 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8817128 SWZBATZAGANGFU-NHFXJNLRSA-N 426.469 2.432 30 40 IEEB N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 206607948 WBINCHLGWSTVCU-UHFFFAOYSA-N 432.406 2.338 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1/C=N\Cc1ccccn1 408532486 IGTYHNBYCCVXTA-VAODSVERSA-N 448.220 2.156 30 40 IEEB 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2.391 30 40 IEEB N#CCCN(CCC#N)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1 21226685 NQUBRSJGHKUCJR-UHFFFAOYSA-N 446.510 2.362 30 40 IEEB Cn1c(-c2c(N)n(CCCN3CCOCC3)c3nc(C#N)c(C#N)nc23)nc2ccccc21 23983763 MLSKKZILDUZBJG-UHFFFAOYSA-N 441.499 2.033 30 40 IEEB CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 58209300 OZLOLILGISDPOB-FUHWJXTLSA-N 434.562 2.036 30 40 IEEB CC1=CCC(C)(C)C=CC[C@]2(C)O[C@H]3O[C@@]4(C(=O)O)O[C@@](C[C@@H]2C[C@@H]1O)(C3=O)[C@@]1(C)O[C@@H]41 1772591141 INBKHVOJSUKTRK-JQPKTIEFSA-N 448.512 2.488 30 40 IEEB C[C@@H]1CC(=O)[C@H](CC(=O)O)[C@@H]1[C@@H](C(=O)C(=O)Nc1cc(Cl)ccc1Cl)[N+](=O)[O-] 17214030 ZCSJDMLHTYMQPU-OSLDTNFOSA-N 431.228 2.462 30 40 IEEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102719546 LBYQSILYMMGUAU-YDJIHCHBSA-N 426.469 2.432 30 40 IEEB C#CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409403094 GWTQEYRGADQKPH-MGBSGCIJSA-N 446.244 2.444 30 40 IEEB N#CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409403297 HWZPEGSXOIHCOR-GVAFMPQTSA-N 447.232 2.335 30 40 IEEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2C[C@@H](O)c1ccccc1 9089464 WKUOUTRHGDGJQO-BRUSPLQXSA-N 438.875 2.256 30 40 IEEB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1sccc1C#N 21603950 SFJOEGKGTHYKJR-BBRMVZONSA-N 435.527 2.493 30 40 IEEB Cc1cccc(CCNC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 9860366 CZANLUOXKZPDEB-RBUKOAKNSA-N 429.567 2.457 30 40 IEEB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1 12792670 MIDOVAXJTSMQBK-INIZCTEOSA-N 429.498 2.414 30 40 IEEB N#CCSc1ccccc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 21703936 ZBVVMTYSDRYURR-UHFFFAOYSA-N 431.539 2.253 30 40 IEEB C[C@H](Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O 409357801 KBRYHKLJAMAGAK-VIFPVBQESA-N 432.776 2.398 30 40 IEEB Cn1c(=O)c2c(nc(N/N=C/c3ccc4ccccc4n3)n2Cc2ccccc2)n(C)c1=O 9240127 UBKIBCGANIYONT-AFUMVMLFSA-N 439.479 2.476 30 40 IEEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 9580397 NSTYHAKSRXUGOL-ZHCQSXIZSA-N 432.296 2.103 30 40 IEEB O=C(COC(=O)C1(c2ccccc2)CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 23944108 RQPJVZVHKIICFS-UHFFFAOYSA-N 441.509 2.371 30 40 IEEB C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)s1 223825249 LEJAPUZVKAWTFH-UHFFFAOYSA-N 431.540 2.207 30 40 IEEB CCCCOc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 408604508 UYHXRCKWOYITBH-QJOMJCCJSA-N 441.536 2.170 30 40 IEEB CC(C)Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C 12559312 SAJFQDYVBRNKBJ-AWQFTUOYSA-N 433.310 2.298 30 40 IEEB Cc1cc(NC(=O)C2CC2)sc1/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 48310822 IHNVEFYZVNKXME-UHFFFAOYSA-N 436.515 2.267 30 40 IEEB COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1 102732945 VSMIDZVEFSJVQX-MRJHHRETSA-N 438.480 2.450 30 40 IEEB C[C@H](C#N)CSc1ccccc1NC(=O)C(=O)N[C@@H]1CCN(C2CCN(C)CC2)C1 615311145 IBQIDRMETKYIED-IAGOWNOFSA-N 429.590 2.162 30 40 IEEB N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5cccs5)CO[C@H]34)n2)c1 8297383 DLIVVLNUFBBHMY-RAUXBKROSA-N 433.493 2.453 30 40 IEEB biogenic,in-vitro N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 13786809 HRBYEMHFMYSHQO-WQVDJDJCSA-N 438.512 2.113 30 40 IEEB COc1cc(/C(C)=N\Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)ccc1O 17209170 HYTYBYCZBGTGLR-QFEZKATASA-N 448.483 2.032 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccccn1 20677616 LNUHMZQFMUANRZ-IBGZPJMESA-N 436.468 2.057 30 40 IEEB CCS(=O)(=O)NCCc1ccc(S(=O)(=O)/N=C(\O)COC2CCCCC2)s1 95456185 JIGWZCCRZCZONR-UHFFFAOYSA-N 438.593 2.224 30 40 IEEB CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 9557010 FDBZSDLIGICVHH-DEOSSOPVSA-N 436.464 2.441 30 40 IEEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(OC)c(OC)c2)n2nnnc2N1 13123642 VVUNQAVMCQPTOU-LJQANCHMSA-N 435.440 2.324 30 40 IEEB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O 58279961 BFEXWBYZAUUZKQ-MHECFPHRSA-N 435.480 2.285 30 40 IEEB COc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101318390 AKMAJOSUUWJUBO-NJOYMBDGSA-N 446.550 2.371 30 40 IEEB COc1c2c(cc3c1[C@@H](C(=O)Nc1c(C)cccc1C)[N+](C)(CC(N)=O)CC3)OCO2 1904764 UGMRBKGFAYAQRO-DQUNLGLBSA-O 426.493 2.209 30 40 IEEB CN(C(=O)CN1C(=O)N[C@@](C)(CCc2ccc3c(c2)OCO3)C1=O)C1(C#N)CCCCC1 58294889 VTOGKOIOFNXLRL-QFIPXVFZSA-N 440.500 2.343 30 40 IEEB Cc1cccc(C)c1NC(=O)[C@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\NC(N)=S 102936176 IGFALKNNOCNHBX-UQHGHJKDSA-N 437.525 2.238 30 40 IEEB COc1ccccc1N1/C(=N/C(=O)c2ccc3c(c2)OCO3)S[C@H]2CS(=O)(=O)C[C@@H]21 9422778 VKCVQDZGGGLNHL-FIKNOBQESA-N 446.506 2.339 30 40 IEEB N#Cc1c(COC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cn2ccccc12 32898993 LMBYFEKHENEJKB-LJQANCHMSA-N 434.477 2.468 30 40 IEEB C=CCC1=C[C@]2(OC)C(=O)C(OC)(OC)[C@@H]1[C@H]1C(OC)(OC)C(=O)C(OC)=C[C@]12CC=C 102978825 XBKKBTPYPCCCKA-KKXYHZGYSA-N 448.512 2.357 30 40 IEEB N#CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409409984 YCYLCFBIBXQNAK-LWWSYDQCSA-N 445.229 2.401 30 40 IEEB Cc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 5956092 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432.590 2.340 30 40 IEEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 13730476 GPKDHRMQKUXRAY-LJQANCHMSA-N 438.484 2.020 30 40 IEEB N#Cc1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 14738141 YGOIAUMLQLXQOR-UHFFFAOYSA-N 435.889 2.250 30 40 IEEB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(F)ccc3C#N)CC2)cc1 95413118 XGERIRZOADMGEH-UHFFFAOYSA-N 431.489 2.381 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccco1 102858627 IJEBVJQOOWKORP-WOOAAIBNSA-N 441.440 2.332 30 40 IEEB COCCn1cc(C(=O)c2ccccc2OCC(=O)N2CCC(C)CC2)cc(C#N)c1=O 9562643 DVKXJNHTHSTCID-UHFFFAOYSA-N 437.496 2.235 30 40 IEEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 9580174 OHRGGHIRDVXVKE-KLQLYEPUSA-N 448.497 2.399 30 40 IEEB C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)s1 16008450 CXBFVXDKWODUHU-UHFFFAOYSA-N 440.572 2.398 30 40 IEEB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1 33562847 IUUMZDBFMMUVCI-IBGZPJMESA-N 429.429 2.476 30 40 IEEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(C(=O)c2cccnc2)CC1 70894445 IJPXHKDQGVOVQV-UHFFFAOYSA-N 425.876 2.214 30 40 IEEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1 102691575 QNVCIOGWBCBELW-MRJHHRETSA-N 437.496 2.234 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c1C 102861711 XUMLHYPVHUKNGB-ZMESVYRVSA-N 425.485 2.401 30 40 IEEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409407748 OARQLCDXBNFBMS-UKXMPADASA-N 447.831 2.330 30 40 IEEB N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccccc4)CO[C@H]23)c1 4147619 OULLCENZENUZRB-INDMIFKZSA-N 449.496 2.031 30 40 IEEB biogenic,in-vitro O=c1cc(CN2CCN(c3ccccc3)CC2)occ1OC/C(O)=N/C[C@H]1CCCO1 56949834 MJPPEZJPGQCDGG-LJQANCHMSA-N 427.501 2.476 30 40 IEEB C=CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(S(N)(=O)=O)ccc21 100874724 MBZOUDPKARUMRK-XDOYNYLZSA-N 441.490 2.384 30 40 IEEB COc1ccc(NC(=O)C[C@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)cc1OC 71279193 NSHHKPYNZBOENQ-XHADFYDMSA-N 429.864 2.164 30 40 IEEB N/C(=N\O)c1ccccc1CN(Cc1ccccc1/C(N)=N\O)c1ccc(/C(N)=N\O)cc1 100032013 NZUMNESPIRKGDF-UHFFFAOYSA-N 447.499 2.177 30 40 IEEB COc1ccc(NC(=S)N/N=C2\C(=O)N(CN3CCOCC3)c3ccccc32)cc1 1050131 IPEALRQWVZVBPO-NMWGTECJSA-N 425.514 2.022 30 40 IEEB COCCCNCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1 9435817 QKKCYNGLKGVJDX-UHFFFAOYSA-N 433.556 2.384 30 40 IEEB COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)cc1OC 13688785 DFOOBBUFFLXJIF-IBGZPJMESA-N 428.489 2.184 30 40 IEEB COc1cc(Br)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1O 15009465 GJQXIZDYQWOCKF-DNTJNYDQSA-N 426.246 2.375 30 40 IEEB COC(=O)C1CCN(C(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)CC1 40024195 UGHCAUWAVVPRFB-RMKNXTFCSA-N 442.390 2.312 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 220409976 GFFMKUPJIJZQSP-CQSZACIVSA-N 446.485 2.304 30 40 IEEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1 8996659 MEKFYSVJEATGOT-ZVHZXABRSA-N 432.484 2.327 30 40 IEEB N#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(C4CCOCC4)[C@@H]3CO)cc2)cc1 72321525 NUHUOEVJJGQQCS-FYYLOGMGSA-N 435.480 2.250 30 40 IEEB biogenic,in-vitro C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1I 408912393 FRFBABXQRCVMHK-JXMROGBWSA-N 428.251 2.113 30 40 IEEB CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 4340294 YNDXUCZADRHECN-YYQDXFJASA-N 434.504 2.419 30 40 IEEB biogenic,in-vitro N#CCn1c(CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)nc2ccccc2c1=O 23186712 BUFQOBBBVMBBQI-UHFFFAOYSA-N 441.451 2.362 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C 33939949 HFRKEIRSJBYMLJ-YKTCFIDNSA-N 443.588 2.323 30 40 IEEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)c1 102740874 DSICMSDCDKFJBU-WOOAAIBNSA-N 428.489 2.027 30 40 IEEB CS(=O)(=O)CC[C@H](N/C=C1/C(=O)Oc2ccccc2C1=O)c1nc(C2CCCC2)no1 1547200742 BUGQEEXWBDNUQR-STTHAQSSSA-N 445.497 2.478 30 40 IEEB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccc(C#N)cc1 8751063 OORUQCLCTCPJHJ-LBPRGKRZSA-N 437.424 2.075 30 40 IEEB COc1cc(OC)c(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 9187285 KTQVUMHQQVFYFY-LCBFAQGQSA-N 430.935 2.369 30 40 IEEB CO[C@]12[C@@H](CCC3=CC(=O)CC[C@@]31C)[C@@H]1CC[C@@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H]2O 11612680 ZFYLDNFHXRPUCP-KLTASPPSSA-N 434.529 2.121 30 40 IEEB N#Cc1cccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 49402775 GGKVEZDMBFVYPO-UHFFFAOYSA-N 444.900 2.178 30 40 IEEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C1=O 409127377 JGWANUOLLLUNOQ-KPKJPENVSA-N 425.235 2.088 30 40 IEEB COC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C1=O 409185231 KJLMWQQGXOQWEM-CXUHLZMHSA-N 443.843 2.148 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 15971967 CYWYHXSWNLSWEA-QOIOWGMHSA-N 432.318 2.402 30 40 IEEB CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(c3nc(C)cc(C)c3C#N)CC2)cc1 20405367 JLXRFUWBZVVZAJ-UHFFFAOYSA-N 427.530 2.430 30 40 IEEB COc1cccc(CNC(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 2688789 AHEAADBKVPQYCV-MSOLQXFVSA-N 431.539 2.115 30 40 IEEB COc1cc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1O 9464015 HGISOXCOMLFDBZ-AFUMVMLFSA-N 448.483 2.032 30 40 IEEB Cc1c(/N=C/C(=O)CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)n(-c2ccccc2)n1C 17610783 IALZBHHXPXCZRN-VCHPKRTFSA-N 445.523 2.037 30 40 IEEB N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 25622193 FCMYMHRPMCSWQZ-UHFFFAOYSA-N 440.525 2.369 30 40 IEEB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 32911908 CJXQNLVCNSSERB-LJQANCHMSA-N 433.917 2.432 30 40 IEEB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1 12851919 JNNWDPHEMVOVFM-MRXNPFEDSA-N 429.498 2.414 30 40 IEEB CN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)cs3)CC2)CC1 1888846769 MSDMZBGDSSMFJY-UHFFFAOYSA-N 440.407 2.383 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)[C@@H]1CCCO1 9581043 WJGSJRXISYOYFK-WMEAHMGQSA-N 445.360 2.230 30 40 IEEB C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1)c1ccc(O)cc1 12436716 ZHPQBWDFHYFCMV-MFKUBSTISA-N 432.484 2.332 30 40 IEEB CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1NN=C1CCN(c2cccc(F)n2)CC1 20366479 SYCZAEFMAJUENU-UHFFFAOYSA-N 445.451 2.331 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 101314395 RQLVMMHWLSRYKP-UOCPZWJTSA-N 437.326 2.460 30 40 IEEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 4291642 XIAIRLNRUFPYKM-KRWDZBQOSA-N 425.485 2.302 30 40 IEEB C[C@@]1(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)CC1(Cl)Cl 9284290 DIXZTOMVBSAGQN-INIZCTEOSA-N 448.328 2.223 30 40 IEEB C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@@H](C)NC(=O)c1ccco1 9615110 DGFXTHAMFMENGA-SNVBAGLBSA-N 433.519 2.439 30 40 IEEB C/C(=N\OCC(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1)c1ccc2c(c1)OCO2 12932787 RSHMZWMONPWUSH-ZVHZXABRSA-N 441.440 2.040 30 40 IEEB C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccnn2C)C1 19289080 UJDVIFCQKICIDM-RUZDIDTESA-N 427.508 2.307 30 40 IEEB N#Cc1cccnc1OC1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCC4)CC1 96119272 ARFUKSHFJDWUDY-HNNXBMFYSA-N 437.525 2.106 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1F 13693372 ORYNFNPLNOQPIO-FQEVSTJZSA-N 441.459 2.140 30 40 IEEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 85539578 OHRGGHIRDVXVKE-CZHUJUOQSA-N 448.497 2.399 30 40 IEEB N#Cc1ccc(C(=O)N2CCN3[C@H](C2)C(=O)N(Cc2ccccc2)C32CCOCC2)cc1 1772595401 SVIGDMFAQYYMLK-JOCHJYFZSA-N 430.508 2.234 30 40 IEEB C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 12851187 VFGQETMXPGAPGT-UHFFFAOYSA-N 432.506 2.244 30 40 IEEB C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccn(C)n2)C1 19290866 ZFHCXSFSNKVVMK-VWLOTQADSA-N 427.508 2.307 30 40 IEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 57063754 IJOKBTCBEZRHSW-QGZVFWFLSA-N 445.479 2.461 30 40 IEEB COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 100555190 KUGUJRMVDRFOKL-RIFXBLHOSA-N 440.587 2.389 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 101315788 ZPFSHESKWVZYMK-UOCPZWJTSA-N 437.326 2.460 30 40 IEEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 101318003 OHRGGHIRDVXVKE-JPONUYRWSA-N 448.497 2.399 30 40 IEEB C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCOC)cc1)S(C)(=O)=O 408548446 RTRHZLKMEKSFGC-UHFFFAOYSA-N 431.514 2.267 30 40 IEEB CCOC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-] 409408358 PXPLMCQHORMRHK-HVCLXXKLSA-N 427.413 2.066 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1C 8767439 PKSPODSJWVJAKK-NRFANRHFSA-N 437.496 2.309 30 40 IEEB CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319310 FJYIXYFSMHGQTP-ZNWLFMFGSA-N 425.576 2.089 30 40 IEEB C[S@@](=O)(CCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO)=NC#N 953067879 GGHPYZYCOWLIBW-AREMUKBSSA-N 446.262 2.019 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 9291223 LYBPPOZAYIRMDE-KCSHYBADSA-N 437.326 2.460 30 40 IEEB COC(=O)c1ccccc1NC(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2 15934914 VLWJIRPSWLIDCV-YDZHTSKRSA-N 428.397 2.124 30 40 IEEB O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-] 20065510 QRXPEKMUUIMYHC-MRXNPFEDSA-N 427.325 2.166 30 40 IEEB COc1ccc(OC)c(/C=C2/Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c1 37857406 JEADUCZGQIKMPS-HYARGMPZSA-N 440.496 2.136 30 40 IEEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1 102893863 HJVPSICUSZKHHW-LFVOPCPISA-N 444.509 2.005 30 40 IEEB COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 4328211 RDKXDOSGRJTQTN-IBGZPJMESA-N 430.512 2.314 30 40 IEEB CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(C)CC4)o3)cc2)CC1 12421252 YWYYSWOEQALBOJ-UHFFFAOYSA-N 429.546 2.386 30 40 IEEB COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20219559 RFXBNMISOVTKOR-OAQYLSRUSA-N 437.496 2.391 30 40 IEEB CC1(C)OB(c2cc3c(c(OC(=O)C4CC4)c2)OCCN(C(=O)C2CC2)C3)OC1(C)C 601014409 MAHKNGCBLRZFMA-UHFFFAOYSA-N 427.306 2.432 30 40 IEEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1 8666057 YBMABPQXZVNTTH-NRFANRHFSA-N 437.496 2.391 30 40 IEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@]23C(=O)N(C)c2ccccc23)cc1 9556810 CHLQWIMXDFTCOS-XMMPIXPASA-N 436.464 2.441 30 40 IEEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 9582872 WCWVLRGZTSMPBH-UHFFFAOYSA-N 443.554 2.433 30 40 IEEB N#Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 23187471 FLUKEPANRZUUFE-UHFFFAOYSA-N 444.582 2.404 30 40 IEEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 9580170 OHRGGHIRDVXVKE-XMVKNADUSA-N 448.497 2.399 30 40 IEEB COC(=O)C1=C(C(=O)c2ccco2)[C@@H](c2cccc(Br)c2)n2nnnc2N1 10232498 SIKSJWDKVLIASS-CQSZACIVSA-N 430.218 2.354 30 40 IEEB N#Cc1c(N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)nc(-c2ccco2)c2c1CCC2 13623459 UUCBCHLGIUXAPC-QGZVFWFLSA-N 435.528 2.119 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(O)c1 20309576 KTARTIQPFUBZMW-IBGZPJMESA-N 444.509 2.373 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(OC)c1 102754733 IORYZZNFUQWADR-NHFXJNLRSA-N 425.485 2.472 30 40 IEEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)Nc1ccccc1C#N 3297179 WCVZXLDBBQTROI-UHFFFAOYSA-N 444.538 2.014 30 40 IEEB COc1cccc(CNC(=O)c2ccc(C)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 9860692 CLTKAVROGPMJGJ-RBUKOAKNSA-N 445.566 2.423 30 40 IEEB COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N1CCCCC1 13727849 CIGZCVRNOIQAEZ-UHFFFAOYSA-N 433.534 2.370 30 40 IEEB N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 9492929 BGDUAGKEUPFSFX-UHFFFAOYSA-N 440.525 2.432 30 40 IEEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCc1cccnc1 12421141 GXTZABOCCZUDQO-UHFFFAOYSA-N 425.470 2.241 30 40 IEEB N#Cc1cccnc1OC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 96102869 WFISYYTXMUSVLK-UHFFFAOYSA-N 440.525 2.421 30 40 IEEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccco1 102752344 GHMQEGOILWXBOC-GHNGSUTGSA-N 425.441 2.098 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)[C@H]1CCCO1 105350940 CFVLYUWEGWPWNV-QDSYXMFVSA-N 434.461 2.486 30 40 IEEB CC(C)N1CCN(CC#CCOC2CCN(c3ncc(Br)cn3)CC2)CC1 1889101107 MGNXJOKODOOMKU-UHFFFAOYSA-N 436.398 2.254 30 40 IEEB N#Cc1ccc(C[N+]2(C[C@H](O)COC[C@H]3COc4ccccc4O3)CCOCC2)cc1 3169757 RROUJLJBFJVDRL-VXKWHMMOSA-N 425.505 2.123 30 40 IEEB CCN(CC)C(=O)C1=C(N)Oc2oc(COC)nc2[C@H]1c1ccc(OCC#N)c(OC)c1 8781298 NUVAUMMGJJTOGJ-KRWDZBQOSA-N 442.472 2.295 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)[C@@H]1CCCO1 15894500 ZQQMDVTXFHNMRT-ALTPTNCPSA-N 445.360 2.230 30 40 IEEB CCCn1c(N)c(C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)c(=O)[nH]c1=O 19359339 QKSCGPNPWZKUPM-UHFFFAOYSA-N 427.408 2.098 30 40 IEEB COC(=O)c1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 13730473 GPKDHRMQKUXRAY-IBGZPJMESA-N 438.484 2.020 30 40 IEEB C=CCn1c(N2CCN(Cc3cccc4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C 20052266 FHIRLRIZQRWESI-UHFFFAOYSA-N 430.512 2.085 30 40 IEEB Cc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 5956087 KCKSNTWIIVFYIL-POHUPDAJSA-N 438.505 2.190 30 40 IEEB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 9012315 KIQPNKOJBQMEPX-CYBMUJFWSA-N 435.889 2.450 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1OC 5489575 AYIGDRBDFIOULK-YDJIHCHBSA-N 425.485 2.472 30 40 IEEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H]3CCOC(C)(C)C3)nnc12 95973826 HXWZBMNIWVZNQE-AWEZNQCLSA-N 427.530 2.396 30 40 IEEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Cl)c1OCC(=O)O 409092999 XHMBFQBHCHWJGJ-DRHMPAPQSA-N 430.844 2.199 30 40 IEEB CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409403548 ABLJJCGFPFHISJ-HHDFAXHISA-N 427.413 2.066 30 40 IEEB COc1ccccc1[C@H]1C(C(=O)c2ccncc2)=C(O)C(=O)N1CCCN1CCOCC1 20358383 IOBJOYZXXGVBML-NRFANRHFSA-N 437.496 2.391 30 40 IEEB C=CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1 23148273 DZDHIZSZZAYSGH-UHFFFAOYSA-N 429.542 2.334 30 40 IEEB COCCCn1/c(=N\C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102475726 HJFFZGUYMUWPSQ-OOAXWGSJSA-N 428.452 2.002 30 40 IEEB C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccc(Br)cc2)n(C)c1=O 8725104 SIXJUWTVMZWNNJ-UHFFFAOYSA-N 443.305 2.241 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCCO4)CC2)cc1 12891763 KKBKYQMEFSHIEM-UHFFFAOYSA-N 441.509 2.047 30 40 IEEB CC(=O)N(CCOC(=O)c1ccccc1)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O 15023325 XSFAWHWKLFKHOV-UHFFFAOYSA-N 448.475 2.315 30 40 IEEB C=CCSc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1 9584099 UMMZJMUCFZZEMP-UHFFFAOYSA-N 444.535 2.229 30 40 IEEB Cc1cc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n2c(nc3ccccc32)c1C#N 9662216 MWYATASVDZBSDL-CQSZACIVSA-N 428.539 2.405 30 40 IEEB C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 9827529 NRPBXDGIMJMWHQ-UHFFFAOYSA-N 428.436 2.427 30 40 IEEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)o1 409125137 JEOYSMZHYZCTID-ATVHPVEESA-N 430.511 2.217 30 40 IEEB O=[N+]([O-])c1cc2c(cc1/C=N/NS(=O)(=O)c1ccc(Br)cc1)OCO2 3252119 RKANUMUYYCHAQK-FRKPEAEDSA-N 428.220 2.398 30 40 IEEB C=CCN1CCC[C@]2(CC1)CN(C(=O)CCCN1C(=O)CNC1=O)Cc1ccccc1O2 72394472 ISUKGBVOIDERKC-DEOSSOPVSA-N 440.544 2.150 30 40 IEEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409407581 MUQIOAILTYILAQ-GTZSGAPKSA-N 442.468 2.175 30 40 IEEB CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 5063285 PNBPHQHQWIKLKD-GVVDHYSOSA-N 434.466 2.124 30 40 IEEB CNC(=O)c1nnn(/N=C\c2ccc(Cl)cc2)c1OCC(=O)c1ccc(OC)cc1 33337996 CVNKHFUGCKPDGY-KSEXSDGBSA-N 427.848 2.444 30 40 IEEB Cc1c(C(=O)N2CCOC[C@@H]2C)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 69840661 APSJQVBWMZZHJA-INIZCTEOSA-N 443.511 2.266 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311885 RUBUSLNPLHEACF-JZROHQOYSA-N 437.326 2.460 30 40 IEEB C[C@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1 18591884 WSDHIARJFILPCS-LBPRGKRZSA-N 440.843 2.447 30 40 IEEB C=CCSc1ccccc1NC(=O)Cn1c(=O)c(N2CCCCC2)c(N)n(C)c1=O 32810217 AFEDKYPTLTUAGG-UHFFFAOYSA-N 429.546 2.036 30 40 IEEB C=CCSc1nnc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)s1 224305470 QWMQCIHSKJLPBG-CYBMUJFWSA-N 426.545 2.372 30 40 IEEB C[C@@H](Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O 409409277 UYFZTBRYTXLNJD-IUYKVNQZSA-N 433.804 2.241 30 40 IEEB O=C([C@@H]1CCc2nnnn2CC1)N1C[C@@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1648125880 TWOILCMEIQLTKK-HLTSFMKQSA-N 433.303 2.255 30 40 IEEB C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCC2 2484777 GOPFLQYDVVYTSX-UHFFFAOYSA-N 434.543 2.469 30 40 IEEB C[C@H](OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)C(=O)Nc1sccc1C(N)=O 22028550 APKNJPUMAGYLGC-GOJXHPMJSA-N 447.435 2.074 30 40 IEEB N#Cc1c(CCCNC(=O)N[C@H]2CCN(c3ccccn3)C2)nn(-c2ccccc2)c1N 511399093 OUWXYYVCTNSXSX-KRWDZBQOSA-N 430.516 2.232 30 40 IEEB N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 9636269 XZDPWIQXDJYHLL-UHFFFAOYSA-N 440.525 2.432 30 40 IEEB C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)NCCCC 33597122 GOOVQIOXYRHRDE-LNWFBJFBSA-N 433.480 2.117 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)[C@@H]1CCCO1 8974740 CFVLYUWEGWPWNV-QSNOUOESSA-N 434.461 2.486 30 40 IEEB CCN(CC)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 105350042 ZJROHENWEBCPKV-SEEFQAEXSA-N 437.587 2.313 30 40 IEEB N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccccc2Br)CC1 206606178 FJYUSHLGZNPWHR-UHFFFAOYSA-N 436.335 2.306 30 40 IEEB COC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409355352 CEXGOVRZFUQLOO-UHFFFAOYSA-N 432.230 2.299 30 40 IEEB CC(=O)N1CCN(CC#CCOC2CCN(c3nc4ccccc4cc3C#N)CC2)CC1 1889151281 INBIQOUKCJUBPP-UHFFFAOYSA-N 431.540 2.259 30 40 IEEB C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015445 WZLSYPGFJNQOHA-FGZHOGPDSA-N 432.524 2.043 30 40 IEEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 9580829 YZWCKPQXDRTWHX-RIFXBLHOSA-N 430.507 2.259 30 40 IEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 11526100 YFPJVLSBLRLSJZ-UHFFFAOYSA-N 435.528 2.015 30 40 IEEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCCN1C(=O)c2ccccc2C1=O 3368459 BPBVMLHLZAFYOG-UHFFFAOYSA-N 441.465 2.498 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9448515 UFZNPJUDDKYVGL-FMBJTNBESA-N 426.560 2.347 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 16806106 XTGPBPKQVAWIGZ-MTWHIWOOSA-N 436.433 2.172 30 40 IEEB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccc(C#N)c3)cc2)[C@H]1CO 72321515 GWDOHABPFLKVFD-NFBKMPQASA-N 445.479 2.005 30 40 IEEB biogenic,in-vitro COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Cl)c1OCC(=O)O 409093003 XHMBFQBHCHWJGJ-LEYVDVQDSA-N 430.844 2.199 30 40 IEEB CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409405122 GLRHPJPYRNNTEL-DYFWIGMVSA-N 425.485 2.224 30 40 IEEB COc1ccccc1NC(=O)c1ccc(NC(=O)C(=O)Nc2ccn(CCC#N)n2)cc1 559844918 LTDIXZCUBYAFRJ-UHFFFAOYSA-N 432.440 2.635 30 40 IEEB Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 1409485 RFYOLCSIDWNRAA-OEAKJJBVSA-N 440.525 2.121 30 40 IEEB COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S 2255381 OTOAWCVUHAEFEH-WJDWOHSUSA-N 432.571 2.403 30 40 IEEB COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1 12558767 LDUAWRDQWRJJQC-BUVRLJJBSA-N 432.484 2.131 30 40 IEEB CC(C)C[C@H](NC(=O)CCCC(=O)Nc1ccccc1C#N)C(=O)N1CC[C@H](N(C)C)C1 590566165 UXILQICQCMPVMM-FPOVZHCZSA-N 441.576 2.360 30 40 IEEB COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@H]21 9451101 KTIFXPMXSGDWAX-KLIUQJDJSA-N 430.935 2.129 30 40 IEEB COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)cc1OC 13688789 DFOOBBUFFLXJIF-LJQANCHMSA-N 428.489 2.184 30 40 IEEB O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1 102691371 ZJQUMZQFHQLJBN-SZSNZJKVSA-N 432.885 2.344 30 40 IEEB CC(C)OC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409405594 HZZOHPARBCOYPW-KODHJQJWSA-N 427.413 2.066 30 40 IEEB C=CCNC(=O)NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 8881479 ZZZBWBJUTMLVEL-UHFFFAOYSA-N 428.562 2.416 30 40 IEEB COc1cccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 9187538 YZHLEDGTSBGAOD-ZPTLURPKSA-N 446.550 2.371 30 40 IEEB COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)c1 9457351 STDGQJIWIRGLTM-IBGZPJMESA-N 442.424 2.191 30 40 IEEB COc1c(O)ccc(/C=N/Nc2nc(=NCc3ccccc3)nc(N(C)C)[nH]2)c1[N+](=O)[O-] 408718487 RDGYWMZJXITHBU-WSDLNYQXSA-N 438.448 2.040 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](CC(C)C)N[C@@]21C(=O)Nc2ccc(Br)cc21 9129832 CYWYHXSWNLSWEA-ZFCANOHDSA-N 432.318 2.402 30 40 IEEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1 13687841 CXOHASDSSPQFQE-HXUWFJFHSA-N 441.459 2.140 30 40 IEEB CCN(CC)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 15894435 ZJROHENWEBCPKV-XONKTAOPSA-N 437.587 2.313 30 40 IEEB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1 19117503 NWUFGLDPGOLEFF-HSZRJFAPSA-N 449.555 2.411 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 9293175 LYBPPOZAYIRMDE-BCJLPTRNSA-N 437.326 2.460 30 40 IEEB CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)O[C@@H](C)C2)SC1=S 9463296 UFLBLSHMDVNUDM-SGEBQPRFSA-N 432.571 2.400 30 40 IEEB CN(CC(=O)Nc1cccc(-c2nnc3n2CCC3)c1)S(=O)(=O)c1ccc(C#N)cc1 24828423 WTXMFXUFFHIHBO-UHFFFAOYSA-N 436.497 2.022 30 40 IEEB O=C(/C(=C/N1CCOCC1)c1nnnn1-c1ccc(Br)cc1)C(F)(F)F 33600737 LCJJZCLQTZFCBV-XFXZXTDPSA-N 432.200 2.229 30 40 IEEB CC1(C)Cc2c(C#N)c(OCC(=O)Nc3nccs3)nc(N3CCOCC3)c2CO1 40287351 OGVHTGHLVMFYSY-UHFFFAOYSA-N 429.502 2.115 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 245229849 HFRKEIRSJBYMLJ-TVLKKCFZSA-N 443.588 2.323 30 40 IEEB C=CCn1c(SCC(=O)N([C@@H](C)CC)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 9666157 XOSQPFZFVQJPSG-JKSUJKDBSA-N 449.598 2.489 30 40 IEEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409353569 NNIKXISFPJUAQC-LBPRGKRZSA-N 426.385 2.223 30 40 IEEB COc1ccc(/N=C2\S[C@H](C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2C)cc1 8663717 AGVWTPKCAOPWPH-LWVPEANGSA-N 439.541 2.390 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(C)n1 13722910 IFKHNYYGODINCA-NRFANRHFSA-N 436.512 2.394 30 40 IEEB COc1ccccc1CN1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1 30874735 LIWFKNRPRYBUKM-UHFFFAOYSA-N 439.335 2.112 30 40 IEEB COc1cc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc(OC)c1OC 67320966 GWRQHZGYLBETQS-CJNGLKHVSA-N 439.472 2.010 30 40 IEEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@]12C(=O)N(C)c1ccccc12 9557498 QFVSVPWUQBQDEM-XMMPIXPASA-N 436.464 2.359 30 40 IEEB COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C 12559496 UXMNTIQAECHWQO-AWQFTUOYSA-N 449.309 2.232 30 40 IEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O 12907460 NVWJNZPWMDWTSF-UHFFFAOYSA-N 425.422 2.252 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 13684762 IUMOPESCVWHCFF-HXUWFJFHSA-N 442.491 2.087 30 40 IEEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1 102009376 DMQUVFSCTFXRJK-JLBUNGTFSA-N 429.469 2.195 30 40 IEEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 102716250 IAKXZFLSAKKFCH-AQJJMAKXSA-N 444.534 2.302 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1/C=N\Cc1ccco1 408530257 DPQXPCBFUGGBPU-ODGFMFMFSA-N 437.193 2.354 30 40 IEEB N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1 40133129 SWIDDCNZMASHOM-IBGZPJMESA-N 427.482 2.229 30 40 IEEB N#C[C@H](c1ccc(Br)cc1)N1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)CC1 95468665 VRMDVCJMQBSBDW-MRXNPFEDSA-N 445.277 2.238 30 40 IEEB C[C@H](Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409358069 KCDIYOZHVWVTLM-VIFPVBQESA-N 432.776 2.398 30 40 IEEB COC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-] 409409524 WBYXPXMAZGTFGA-OWWRBYITSA-N 447.831 2.330 30 40 IEEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(CNC(C)=O)o3)nnc12 3444851 FZNFAFYEFRCBAD-UHFFFAOYSA-N 437.481 2.434 30 40 IEEB COc1ccccc1[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1CCOCCO 9455931 NQVWTWNZPLSCDW-IBGZPJMESA-N 442.424 2.191 30 40 IEEB O=C(O)COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c1 27489563 IFMUMCVMJGQTKW-XYHOIZSOSA-N 426.454 2.100 30 40 IEEB C=CCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccc(OC)cc3O2)CC1 100181491 KTYJITJFVPFIDJ-NPGKMWDHSA-N 425.529 2.280 30 40 IEEB CN(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101299974 DLSFOPHBFKHDCH-NJOYMBDGSA-N 445.566 2.433 30 40 IEEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC 107734618 JNUDAZXSAZAFRU-KPKJPENVSA-N 425.235 2.088 30 40 IEEB COCCn1cc(C(=O)c2ccccc2OCC(=O)N2CCCCCC2)cc(C#N)c1=O 3323968 WNSAFBODKYUPKZ-UHFFFAOYSA-N 437.496 2.379 30 40 IEEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)s1 8837442 KZLCOIDYCYXCOF-QGZVFWFLSA-N 428.514 2.065 30 40 IEEB COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)cc1 9676395 SVLQMCWRZKUKCW-INIZCTEOSA-N 443.525 2.304 30 40 IEEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1ccc(=O)n(CCOc2ccccc2)n1 13592756 NDPBKFZVOHMJMI-ZHZULCJRSA-N 431.448 2.421 30 40 IEEB COC(=O)/C(=N/NC(C)(C)C)[C@@H](C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl 17214765 DNMHDDPDFHRGTO-IHYLXSPPSA-N 446.287 2.207 30 40 IEEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409356687 HCNOSFBBXILMJY-SNVBAGLBSA-N 446.803 2.486 30 40 IEEB CC(C)C[C@H](NC(=O)CCCC(=O)Nc1ccccc1C#N)C(=O)N1CC[C@@H](N(C)C)C1 590566164 UXILQICQCMPVMM-CTNGQTDRSA-N 441.576 2.360 30 40 IEEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 13625179 FJZXJAINKNIDOC-MRXNPFEDSA-N 425.441 2.194 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c(OC)c1 13722605 DIIDTIPLTDSEEU-HXUWFJFHSA-N 442.468 2.207 30 40 IEEB C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)CCC[C@@](C)(COC(C)=O)[C@H]1C[C@H]3O 95914879 ZVPVWNQCJBMJLV-VKIZWZQCSA-N 434.529 2.325 30 40 IEEB biogenic,in-vitro N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCCO3)CC1 12999901 GHZGKZYHRMLCAH-UHFFFAOYSA-N 441.509 2.047 30 40 IEEB COc1cc2c(C#N)c(N3CCOCC3)nc3c2c(n1)N[C@@]1(N3)C(=O)Nc2ccc(F)cc21 23983256 ZYJNNPPWJGDCQQ-QFIPXVFZSA-N 447.430 2.128 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 101314403 RQLVMMHWLSRYKP-APPTVTTBSA-N 437.326 2.460 30 40 IEEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3O)n2Cc2ccc(Cl)cc2)n(C)c1=O 9354205 LIRYOLRRNLXLCE-FOKLQQMPSA-N 438.875 2.287 30 40 IEEB C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 12907145 HJOYYGSWSGWLCV-WBVHZDCISA-N 432.571 2.478 30 40 IEEB CCOc1cc(/C=N/N=C(/N)c2nc3ccccc3[n+]([O-])c2N)cc(Br)c1O 16688236 DVCCHLVZGDXHND-LSFURLLWSA-N 445.277 2.057 30 40 IEEB CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 37263681 YNDXUCZADRHECN-YTEJHVNCSA-N 434.504 2.419 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1 102556802 PKDICXNFWSMQGB-LFVOPCPISA-N 442.424 2.034 30 40 IEEB N#C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCOCC1 2305119 FVWASYGMZWSUCZ-MRXNPFEDSA-N 431.452 2.119 30 40 IEEB Cc1nn(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c(C)c1[N+](=O)[O-] 9631162 ZFKRTMRQNKGUDA-UHFFFAOYSA-N 448.505 2.298 30 40 IEEB CN(C)CC(C)(C)CN/C(S)=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 13637629 DHLMQPVZVBKXKT-UHFFFAOYSA-N 449.042 2.456 30 40 IEEB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O 14186376 DDQQHTXAMRTSQT-FQEVSTJZSA-N 426.454 2.187 30 40 IEEB CN/C(=N/c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 8396314 BRAAOBUYJNEWEB-MRXNPFEDSA-N 427.438 2.386 30 40 IEEB COc1ccc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c(OC)c1OC 18201225 YPPDDFHVWYOIDX-AWEZNQCLSA-N 433.420 2.254 30 40 IEEB N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 49006188 IREZZDOTKKCZIS-UHFFFAOYSA-N 435.434 2.409 30 40 IEEB CN(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101299979 DLSFOPHBFKHDCH-QSDHIIRHSA-N 445.566 2.433 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 245230135 MDMFAGFHCFEVOC-VVDZRIMGSA-N 449.551 2.088 30 40 IEEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC 408801823 CBLGIOOCXCJUBT-SFQUDFHCSA-N 434.404 2.160 30 40 IEEB C=CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 3535027 RIRLRFJKQDFCJJ-CQSZACIVSA-N 426.951 2.180 30 40 IEEB COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OCC#N 96193341 QQRVXSJXJHMQQB-BOPFTXTBSA-N 426.454 2.051 30 40 IEEB CCOc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1O 869169 GKGZAYJEKFEKCU-KRWDZBQOSA-N 431.448 2.353 30 40 IEEB C[C@@H]1CCCCN1C(=O)CN1CCN(CC(=O)Nc2ccccc2SCC#N)CC1 22917112 AQZUYFVPTODKDE-GOSISDBHSA-N 429.590 2.259 30 40 IEEB CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1 40139049 DNOWCBKZXYGVQD-DYTRJAOYSA-N 435.527 2.155 30 40 IEEB CCOC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409404626 DYVVVZBXRFUFKK-TUEPYVCHSA-N 427.413 2.066 30 40 IEEB C=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 3518334 NQIILVPFPGCABZ-UHFFFAOYSA-N 441.827 2.309 30 40 IEEB O=C1CSC(N/N=C2\S[C@@H](CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)=N1 9914799 RIEKCVWRQKQMHX-RHNCAKJLSA-N 428.495 2.487 30 40 IEEB N#CCCN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1 36357682 OQPBDDDLRICFAV-GOSISDBHSA-N 449.305 2.145 30 40 IEEB Cc1c(/N=N\c2ccccc2)c(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N 104308838 UPWGPMLIPLXQSD-ICDOJJBISA-N 430.486 2.094 30 40 IEEB C=C(C)CNC(=S)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1 5127222 PHUSWOIDRQFBNP-UHFFFAOYSA-N 426.608 2.416 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 9291224 LYBPPOZAYIRMDE-YOSPKHMWSA-N 437.326 2.460 30 40 IEEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(N)cc3)NC2=O)cc1 32594671 IVPNUYDTIKZJHQ-FZJZADEZSA-N 439.497 2.396 30 40 IEEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C1=O 409131889 PHKPQAGTKFBRMZ-NTUHNPAUSA-N 439.262 2.478 30 40 IEEB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1 12687406 NJSOFTSRFUIZTB-UHFFFAOYSA-N 447.488 2.245 30 40 IEEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1OC 106711033 NRPHNQMKUPPFIM-ATVHPVEESA-N 432.498 2.327 30 40 IEEB CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 169682280 ZHKLYQHCORJNSY-LUGUNEQHSA-N 446.540 2.469 30 40 IEEB CC(=O)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-] 409403697 ARBGESBUYBHRCO-FCIDVOKBSA-N 448.229 2.424 30 40 IEEB C=CCNc1nc(C(=O)OCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cs1 10135866 QWHQINPIQALTCK-UHFFFAOYSA-N 433.442 2.110 30 40 IEEB CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@]3(C)[C@@]2(C(=O)CO)O1 504238864 BYWOITQBHUGMQO-AYIQJADVSA-N 432.488 2.435 30 40 IEEB CCCCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C 5220319 URASUWMEJXMINW-DJKKODMXSA-N 435.282 2.138 30 40 IEEB C=CCN1CCN([C@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 19211202 VHLKQBAYJGAVNV-HXUWFJFHSA-N 432.594 2.304 30 40 IEEB N#Cc1ccc(NC[C@H]2CC[C@@]3(COCCN(S(=O)(=O)c4ccccc4F)C3)O2)nc1 306131447 KEQRKVGYPDBBMZ-DYESRHJHSA-N 446.504 2.143 30 40 IEEB O=C(Cc1cccs1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 102714438 OYWBCXJSNRFLAO-HZXHBTMASA-N 436.536 2.321 30 40 IEEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 9926809 FUOLSLZCVNASOQ-MRXNPFEDSA-N 425.441 2.194 30 40 IEEB CC(C)NS(=O)(=O)c1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 14414960 BYPYYBPVAXRICX-UHFFFAOYSA-N 427.530 2.495 30 40 IEEB CCOC(=O)C1=C(C(C)=O)C(c2ccc(OC)c(OC)c2)C(C(C)=O)=C(C(=O)OCC)N1 1588857 ZDOAYQREWXCARP-UHFFFAOYSA-N 445.468 2.203 30 40 IEEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@]12C(=O)N(C)c1ccccc12 9557497 QFVSVPWUQBQDEM-DEOSSOPVSA-N 436.464 2.359 30 40 IEEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2cccnc2)cc1OC 18200551 KSJSTWDXZNPZAX-AUUYWEPGSA-N 446.463 2.434 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@]12C(=O)N(C)c1ccccc12 24147148 GBMLRWOSUNHAIZ-DEOSSOPVSA-N 437.471 2.486 30 40 IEEB CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1O)C1=NS(=O)(=O)c2ccccc21 27527421 ZAOGMDQYCJFTLM-HYARGMPZSA-N 428.514 2.482 30 40 IEEB Cc1nn(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(=O)c(C#N)c1C 12861311 PAIQMTXHAIJWJC-UHFFFAOYSA-N 429.480 2.343 30 40 IEEB C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3OCC)NC(=O)N2)CC1 67286870 LSTVNCLGXUNTBR-NRFANRHFSA-N 428.533 2.060 30 40 IEEB COc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101313406 UJLKFFCRCPIVFG-CQOSDQHZSA-N 432.523 2.376 30 40 IEEB COc1nc(N/N=C/c2cc(Cl)cc(Br)c2O)nc(N2CCOCC2)n1 408718314 JTOAVCHMFLRSEU-QGMBQPNBSA-N 443.689 2.284 30 40 IEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1 8741039 QYCLTJYZTXBGQR-OAQYLSRUSA-N 437.496 2.391 30 40 IEEB Cc1c(C#N)c(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)n(Cc2ccco2)c1C 9463979 RGEVESVGNIJKON-UHFFFAOYSA-N 445.439 2.389 30 40 IEEB NC(=O)c1cncc(C#CC2(NC(=O)CCn3c(=O)oc4ccccc43)CCCCC2)c1 12224514 NJRIBIAZHKVAHO-UHFFFAOYSA-N 432.480 2.349 30 40 IEEB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)cc1 13038280 NEEPMIKGFKGBAH-UHFFFAOYSA-N 426.542 2.248 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 100937628 VKIMBYGGLLRFME-MMTAYPJXSA-N 434.898 2.335 30 40 IEEB CC(=O)N1CCN(CC#CCOC2CCN(c3cc(C#N)c4ccccc4n3)CC2)CC1 1889151272 FCJYLLXZKDLRCL-UHFFFAOYSA-N 431.540 2.259 30 40 IEEB COc1nc(N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc(N2CCOCC2)n1 8829325 PIQGWKMAZBGVPA-UDWIEESQSA-N 425.405 2.331 30 40 IEEB COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)N2)cc1OC 71284172 UFDGPSFMOOAKHV-URMYYVDKSA-N 429.864 2.164 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 8997000 OUJQAAQCMDNVCP-NHFXJNLRSA-N 442.468 2.051 30 40 IEEB O=C([C@@H]1CCc2nnnn2CC1)N1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1648125881 TWOILCMEIQLTKK-IWSPIJDZSA-N 433.303 2.255 30 40 IEEB COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)cc1 30874605 UEOWYWDGIAEWIT-UHFFFAOYSA-N 439.335 2.112 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 102487717 KQHUKPXKCHZRFF-NHFXJNLRSA-N 437.452 2.349 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)[C@H]1CCCO1 105350943 CFVLYUWEGWPWNV-BOSFGOSBSA-N 434.461 2.486 30 40 IEEB O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 13138824 SUUHPIJYNGAWTG-UHFFFAOYSA-N 436.421 2.222 30 40 IEEB N#Cc1c(N2CCN(CC(=O)N3CCOCC3)CC2)nc(-c2ccccc2)c2c1CCC2 13609180 KHDIUWHAELVRBA-UHFFFAOYSA-N 431.540 2.090 30 40 IEEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1c(F)cccc1F 12564468 FLFSOLAPGIWENR-RGVLZGJSSA-N 426.401 2.340 30 40 IEEB C=C1[C@@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]12 68601857 ZVRWSEZXTHNRRP-HUJZLXDZSA-N 430.497 2.308 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O 230040587 CYWYHXSWNLSWEA-QCBUCWTNSA-N 432.318 2.402 30 40 IEEB CC(C)OCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3ccccc3nc21 9158644 VNAXPQIXIJDGNJ-SGWCAAJKSA-N 442.479 2.472 30 40 IEEB N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 14246527 CCRYWWLMEDZVCQ-GOSISDBHSA-N 441.509 2.362 30 40 IEEB C=CCN1CCN(C(=O)[C@H]2CC(=O)N(C)C2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19587299 UBAISPJVRRXDCT-YADHBBJMSA-N 446.551 2.242 30 40 IEEB COc1ccc2nc(NCCCNC(=S)NCCCN3CCOCC3)c(C#N)cc2c1 20151325 JAXANBPRNAVWLB-UHFFFAOYSA-N 442.589 2.103 30 40 IEEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCCN3CCCCC3)nnc12 22695703 ZBCVFJCBFSYKNR-UHFFFAOYSA-N 440.573 2.315 30 40 IEEB C/N=C1/S/C(=C\c2ccc(OCC(=O)O)c(I)c2)C(=O)N1C 59105082 KLCVBCQOJNVNHS-HKVQIXTNSA-N 432.239 2.287 30 40 IEEB COc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101306908 UPFYHTYAMDTRLR-IVLCKQPMSA-N 432.523 2.376 30 40 IEEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409406927 RRUFRMMYJXCYBJ-ZMPPFODHSA-N 432.860 2.430 30 40 IEEB CCOC(=O)C1(C(=O)OCC)c2ccccc2N(C(=O)OC)[C@H]1C#CC(OCC)OCC 988067 YXJCROKKJBPDND-SFHVURJKSA-N 447.484 2.408 30 40 IEEB CC(C)N(C(C)C)S(=O)(=O)c1ccc(NNS(=O)(=O)c2cccc(C#N)c2)nc1 12515814 MQNHWYQPNGATJB-UHFFFAOYSA-N 437.547 2.066 30 40 IEEB N#Cc1c2n(c(=O)n(Cc3nnc(-c4ccccc4Br)o3)c1=O)CCCCC2 9949125 SMBFNMCLRASCDP-UHFFFAOYSA-N 442.273 2.469 30 40 IEEB Cc1cc(C)n(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c(=O)c1C#N 12293922 KEGHXKZHEWUPOZ-UHFFFAOYSA-N 440.525 2.238 30 40 IEEB C=CCN(CCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1cccs1 12811967 UPVJRRFTICPGMR-UHFFFAOYSA-N 430.573 2.254 30 40 IEEB Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101305903 UMOQDGJZZPFBIL-SHAAHDTPSA-N 439.559 2.121 30 40 IEEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2cnccn2)CCO1 19016009 YYGBXVLNIHEQPS-VWLOTQADSA-N 443.507 2.295 30 40 IEEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(Br)c(O)c(OC)c1 102014228 NXSISCUBSDSTEL-OWCSCZDJSA-N 438.274 2.419 30 40 IEEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@H]1CCS(=O)(=O)C1 12761857 NACFNLMHPRGTRK-HIFRSBDPSA-N 431.543 2.357 30 40 IEEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1O 254396417 OCICAXZUBLGCBB-TXFQPVFDSA-N 438.221 2.146 30 40 IEEB N#Cc1ccc(OCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(Cl)c1 14253483 JMLPWIBLKICHKN-FQEVSTJZSA-N 441.871 2.101 30 40 IEEB CN(C)c1cc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 11851716 WFQQKRCRBASURR-UHFFFAOYSA-O 434.497 2.266 30 40 IEEB C=CCN1CCN(C(=O)C2=NNC(=O)CC2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19015591 KBKIPAISTUXHAA-HXUWFJFHSA-N 445.523 2.030 30 40 IEEB Cn1cc(-c2nc3c(c(NC4CC4)n2)CN(S(=O)(=O)c2ccc(C#N)cc2)CC3)cn1 96254222 FFJBMVFSAJORPF-UHFFFAOYSA-N 435.513 2.070 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 219436227 AULXRKLOOFZMPM-UHFFFAOYSA-N 427.482 2.166 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 102487726 KQHUKPXKCHZRFF-YDJIHCHBSA-N 437.452 2.349 30 40 IEEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(O)c(OCC)c1 245309437 CVDHRWKLIYGYRO-VAWZGJIGSA-N 432.469 2.289 30 40 IEEB CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 253697499 FPVRUILUEYSIMD-UAACKJFZSA-N 434.504 2.467 30 40 IEEB C=CCNC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12509399 HPWRGENPRJIUCZ-UHFFFAOYSA-N 425.894 2.280 30 40 IEEB C=CCOc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1OC 12618491 AQYSIEFKDPGIJN-UHFFFAOYSA-N 440.525 2.287 30 40 IEEB C=C(C)Cn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccncc1 16788616 VCVBYEIGJULDOT-UHFFFAOYSA-N 444.542 2.294 30 40 IEEB C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1\SC(=S)N(C)C1=O 100500057 KTNXMYHJIRKEBO-KSZVWNROSA-N 447.632 2.392 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1 104228711 STDJNMNWJFHIQK-YDJIHCHBSA-N 442.468 2.051 30 40 IEEB COc1ccc(Cl)cc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21 11907154 WLCRMXXTEKUURS-VJCCAIGVSA-N 446.934 2.205 30 40 IEEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nnc1[C@@H]1CCS(=O)(=O)C1 12775044 WQUMNQMBEQSGCI-UKRRQHHQSA-N 431.543 2.357 30 40 IEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1c2ccccc2NC(=O)C[C@H]1C 17224618 VAXHEYGURHCBJD-CYBMUJFWSA-N 436.468 2.103 30 40 IEEB C=CCN1CCN([C@@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 19211205 VHLKQBAYJGAVNV-FQEVSTJZSA-N 432.594 2.304 30 40 IEEB COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c1OC 19370159 DOUFKOMYJLCHRN-STZFKDTASA-N 440.496 2.136 30 40 IEEB biogenic O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 101315145 PKSUJAFQXSTLIR-IVHAYALXSA-N 434.898 2.335 30 40 IEEB COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2N)cc1OC 8942953 UGVITAPNRFBBPQ-UHFFFAOYSA-N 449.496 2.202 30 40 IEEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 9404571 KDEBKLXKQICKDV-UHFFFAOYSA-N 426.454 2.486 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988643 OXKWBXBSDQTPKR-HXUWFJFHSA-N 443.525 2.467 30 40 IEEB C=CCN1CCN(C(=O)CCn2ccn3nc(-c4ccc(OCC)cc4)cc3c2=O)CC1 67262531 YIIQXUBMVLBQDC-UHFFFAOYSA-N 435.528 2.282 30 40 IEEB COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)N1 71286895 FOSBZGYCFJNJCY-SWKNLOBNSA-N 449.389 2.401 30 40 IEEB CN(CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)S(=O)(=O)c1ccccc1C#N 25814455 RWMDHUCXXPEALU-UHFFFAOYSA-N 440.525 2.056 30 40 IEEB C#CCN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cccc(C)c21 95472506 DQSGFRFMQSKXTE-HSZRJFAPSA-N 438.451 2.413 30 40 IEEB C=C1C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C[C@@H]1n1[nH]c(=O)n(Cc2ccccc2)c1=O 100934335 NFPGEIZVAHSMNV-AABGKKOBSA-N 430.464 2.083 30 40 IEEB C=CCN1C(=O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C(C(=O)OC)=C1C 409020022 LNDFRKFXACWIGA-CPNJWEJPSA-N 449.463 2.393 30 40 IEEB COCc1c(Br)c(C)n(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)c1C#N 409368983 WDLRXOMMWUAZKL-UHFFFAOYSA-N 435.234 2.484 30 40 IEEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1 9283930 DMXCOXPOXPCCJW-LBPRGKRZSA-N 443.481 2.484 30 40 IEEB Cc1cccc(CCNC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 9860363 CZANLUOXKZPDEB-MOPGFXCFSA-N 429.567 2.457 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1 12416273 CVWQTUYJMCNYMP-NRFANRHFSA-N 437.496 2.391 30 40 IEEB CCCn1c(=O)n(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2ccccc21 12993421 JTHISHDDEKKRCS-UHFFFAOYSA-N 439.541 2.049 30 40 IEEB C=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19015631 SNZGLSHPSGWYDD-FQEVSTJZSA-N 443.507 2.161 30 40 IEEB COc1ccccc1[C@@H]1C(C(=O)c2ccncc2)=C(O)C(=O)N1CCCN1CCOCC1 20358384 IOBJOYZXXGVBML-OAQYLSRUSA-N 437.496 2.391 30 40 IEEB NC(=O)CN1C(C(=O)c2ccccc2)=C(N2CCCCC2)c2ccccc2S1(=O)=O 779488 QXFANVNAEKDBFY-UHFFFAOYSA-N 425.510 2.214 30 40 IEEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O 13527543 DWEMVKUDQCSHGT-HJTSIMOOSA-N 426.531 2.494 30 40 IEEB CN(C)S(=O)(=O)c1cccc(C(=O)/C=C2\NCCc3cc4c(cc32)OCCCO4)c1 13576438 FMSNEYQGUCAPAV-RGEXLXHISA-N 428.510 2.468 30 40 IEEB CCn1nc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c2ccccc2c1=O 35362455 OXOYDMUIMCQQTR-UHFFFAOYSA-N 439.497 2.139 30 40 IEEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 101311620 NSTYHAKSRXUGOL-GWCPFFAYSA-N 432.296 2.103 30 40 IEEB C=CCn1c(C)cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc12 9829529 ARAWJMDISRRNQD-UHFFFAOYSA-N 428.290 2.455 30 40 IEEB C[C@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 14043132 YUHGPAHCQUTLTJ-HXUWFJFHSA-N 440.569 2.469 30 40 IEEB CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1 6507140 XNWSRKMHOFTJDY-OAQYLSRUSA-N 437.496 2.391 30 40 IEEB COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(Br)c1O 9138544 BOTPULIKSUBSCC-REZTVBANSA-N 445.251 2.165 30 40 IEEB N#Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 9743053 WTEGRFBAMKZUIY-SFHVURJKSA-N 440.525 2.246 30 40 IEEB C=CCNS(=O)(=O)c1cccc(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1 12768747 KHDFSKQGFCEPLD-UHFFFAOYSA-N 439.419 2.142 30 40 IEEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NC3CCCC3)nnc12 3516441 BOXVCBGZAQTRNO-UHFFFAOYSA-N 426.502 2.091 30 40 IEEB COc1cccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 8901302 BMZAYSUMBLYOAK-JBCNATCCSA-N 437.496 2.234 30 40 IEEB FC(F)(F)c1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 9296573 YKAQLDSHBYDFBH-YDZHTSKRSA-N 437.426 2.010 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@H]2c2cccs2)CC1 12682025 NEUYQHWBXLJJAY-SFHVURJKSA-N 444.582 2.290 30 40 IEEB CSc1nc2nc(C)c(CC(=O)OCC(=O)N(CCC#N)c3ccccc3)c(C)n2n1 19614052 YRLSAKJDHQCZMH-UHFFFAOYSA-N 438.513 2.496 30 40 IEEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@H]3CCCO3)[C@@H]2SC)c(OC)c1 62716377 VWXPMHFFCNZSMA-LRTDBIEQSA-N 435.498 2.368 30 40 IEEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)cc2)cc1 102869184 PICTZUPABGHIER-YDJIHCHBSA-N 427.453 2.222 30 40 IEEB COC(=O)COc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1OC 409183790 SQYWDBWZKVETLK-XOBOPWFZSA-N 432.860 2.432 30 40 IEEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(C)C2=O)cc1OCC 409192034 SWINDBJVPREWSQ-XYOKQWHBSA-N 426.210 2.224 30 40 IEEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCCCN1CCOCC1 12421168 JFRNXAXZZHFDLE-UHFFFAOYSA-N 445.545 2.132 30 40 IEEB C=CCOc1c(I)cc([C@@H]2CC(=O)N=C3NC=NN32)cc1OCC 38198619 BXBMVTOUZGAZNQ-LBPRGKRZSA-N 440.241 2.431 30 40 IEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccc(O)c2)cc1 9424722 YUZICPGMOIKDBD-HXUWFJFHSA-N 427.453 2.378 30 40 IEEB C=CCNC(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 11771002 CERDAQHRVLJEHE-UHFFFAOYSA-N 435.933 2.436 30 40 IEEB Clc1cccc(Cl)c1/C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 13476384 QPBOLLHCHMZMMS-MTJSOVHGSA-N 438.319 2.298 30 40 IEEB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)NC1CC1 14246387 PBGCBAIKGHDXSE-CYBMUJFWSA-N 443.481 2.192 30 40 IEEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 85539575 HLQVODBTNRTSEF-VGHMCYQWSA-N 446.506 2.096 30 40 IEEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(N)=O)c1 3368195 WEQPILNEBIYURK-UHFFFAOYSA-N 438.889 2.372 30 40 IEEB CCn1c(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555709 KKXHWOHJPBCCJS-UHFFFAOYSA-N 445.479 2.022 30 40 IEEB Cc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 5956088 KCKSNTWIIVFYIL-ZSYZGHEHSA-N 438.505 2.190 30 40 IEEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 9450621 OHRGGHIRDVXVKE-YPEPJUIGSA-N 448.497 2.399 30 40 IEEB CC(=O)Nc1ccc(/C(C)=N/N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)cc1 408721307 OJISXSJRRQNIBI-DHRITJCHSA-N 431.460 2.399 30 40 IEEB COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1 9409582 PXFVBHGQEHITAO-RIFXBLHOSA-N 446.506 2.339 30 40 IEEB N#C/C(C(=O)NC1CC1)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccc(Cl)cc1 12653564 AEHMCKANWOKVCN-GPCTYAPCSA-N 427.938 2.396 30 40 IEEB COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 20082139 XMAPQOCYVLLQFZ-FQEVSTJZSA-N 442.468 2.294 30 40 IEEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O 409291536 QCLLAWCJTWIWMM-UHFFFAOYSA-N 445.273 2.222 30 40 IEEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCC(N)=O)cc1 409409717 WOLOXLCDDDOZHY-WWLNLUSPSA-N 432.480 2.099 30 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CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1 12851934 SUXWSPUYGWEZGR-BEFAXECRSA-N 429.498 2.432 30 40 IEEB C=CCN1CCN(C(=O)CCn2cnnn2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015418 DKGYHYXNRUZTJN-QHCPKHFHSA-N 444.539 2.446 30 40 IEEB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO 72321486 FDZZOQQEIYVUCK-NFBKMPQASA-N 445.479 2.005 30 40 IEEB biogenic,in-vitro CCCC1(CCC)NC(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1=O 13098914 LHYNJYQWIUQVNK-UHFFFAOYSA-N 425.533 2.093 30 40 IEEB C#CCNc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] 95950744 FXKFXHNRWPHNLQ-UHFFFAOYSA-N 441.469 2.239 30 40 IEEB N#CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-] 409409424 VEGDIRHZYQLFGX-FCIDVOKBSA-N 445.229 2.401 30 40 IEEB N#Cc1ccc(C[N+]2(C[C@@H](O)COC[C@@H]3COc4ccccc4O3)CCOCC2)cc1 3169751 RROUJLJBFJVDRL-FGZHOGPDSA-N 425.505 2.123 30 40 IEEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 12797378 MYXJATOUDAKXEG-UHFFFAOYSA-N 428.253 2.308 30 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C=CCSc1nnc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 225766265 LZQOGTCGLGCAKY-UHFFFAOYSA-N 443.532 2.438 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O 409127236 CSDZLRQVMWVLNL-OAHLLOKOSA-N 431.514 2.404 30 40 IEEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409347942 NTVFBFBKRSZHHX-UHFFFAOYSA-N 446.803 2.488 30 40 IEEB NC(=O)c1cncc(C#CC2(NC(=O)CN3C[C@H](c4ccccc4)CC3=O)CCCCC2)c1 12224561 CXQUMRIJBHCQSM-JOCHJYFZSA-N 444.535 2.367 30 40 IEEB C[C@@H](C(=O)NC[C@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 16635244 DZQIYFNRSCBVIO-OALUTQOASA-N 440.569 2.173 30 40 IEEB N#Cc1c(N)sc2c1CCN(c1ccc(S(=O)(=O)N3CCCC3)cc1[N+](=O)[O-])C2 18175306 URAUUQOXVUDVHS-UHFFFAOYSA-N 433.515 2.457 30 40 IEEB C[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 32818164 IDJJGXQZRZRINR-CYBMUJFWSA-N 425.470 2.335 30 40 IEEB CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118934908 PGNUSCYOMSFGDE-QQIMNDNASA-N 446.540 2.491 30 40 IEEB Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409212566 RAMGMRWWCKITOJ-UHFFFAOYSA-N 432.575 2.190 30 40 IEEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(N)=O)cc1 409360623 BJLONGHWBPKRMU-UHFFFAOYSA-N 431.452 2.256 30 40 IEEB N#Cc1ccc(N2C[C@@H]3CCN(C(=O)c4ccccc4S(=O)(=O)C(F)F)[C@H]3C2)nc1 1889179466 AHJIICKPGPULLM-HOCLYGCPSA-N 432.452 2.300 30 40 IEEB C=CCNc1nc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cs1 10132566 URBLHVVYSGBDHQ-OAHLLOKOSA-N 435.527 2.118 30 40 IEEB CS(=O)(=O)CC[C@@H](N/C=C1/C(=O)Oc2ccccc2C1=O)c1nc(-c2ccco2)no1 1547200778 FGICUDPRIVLLPW-YPDDLIOESA-N 443.437 2.081 30 40 IEEB C=CCNc1nc(C(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cs1 9882841 MFPWWZQCHJYMQL-OAHLLOKOSA-N 441.575 2.246 30 40 IEEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F 102749768 XSPBPGBDYAWMLU-YDJIHCHBSA-N 442.491 2.310 30 40 IEEB C=CCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)s1 223791731 AIUWEWKVVMODGM-UHFFFAOYSA-N 444.560 2.238 30 40 IEEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCC(=O)O 408695756 YHUJYPMKNRFPIJ-MHWRWJLKSA-N 428.441 2.292 30 40 IEEB CN(CC(=O)OCC(=O)Nc1sccc1C#N)S(=O)(=O)c1ccc(Cl)cc1 3279184 JPZZXVGPFBHGHI-UHFFFAOYSA-N 427.891 2.076 30 40 IEEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2cccnc2)cc1OC 18200554 KSJSTWDXZNPZAX-KUHUBIRLSA-N 446.463 2.434 30 40 IEEB COc1cc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1 19611461 NSTYOCVAZKOPML-YDZHTSKRSA-N 430.413 2.355 30 40 IEEB NC(N)=NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1 1893520 GKUMMAXHBYNJRT-UHFFFAOYSA-N 442.522 2.021 30 40 IEEB COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2ccc(OC)c(OC)c2)n2nnnc2N1 10232423 MAQGCJUVSFJHCP-MRXNPFEDSA-N 427.442 2.077 30 40 IEEB Cc1nc(SCC(=O)Nc2ccc(C#N)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525818 MWKKZQSXGWQSRZ-UHFFFAOYSA-N 438.513 2.057 30 40 IEEB C=C(C)CN(CC)C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 7989835 WPLPBFFKHIYBJD-MRXNPFEDSA-N 427.523 2.017 30 40 IEEB 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COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1 13690527 YLFZKROVDUNUJW-IBGZPJMESA-N 440.500 2.343 30 40 IEEB COc1ccc(/C(C)=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 13774959 HEQJTIYNLQXLNO-MYYYXRDXSA-N 432.484 2.327 30 40 IEEB C#CCOc1ccc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@H](C)C4)nc3C2)cc1OC 19497579 VJMUBPNLXFUPRA-CALCHBBNSA-N 438.528 2.375 30 40 IEEB N#Cc1ccc(CN2CCN(C(=O)NCc3ccc(CN4CCOCC4)cc3)CC2)cc1 22436413 OYAQWFQONXOCGT-UHFFFAOYSA-N 433.556 2.418 30 40 IEEB CCOC(=O)/C(=C\NC1CC1)C(=O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl 101437095 NKRFDPAZZBYLNF-QINSGFPZSA-N 436.896 2.382 30 40 IEEB Cc1cc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n2c(nc3ccccc32)c1C#N 9662217 MWYATASVDZBSDL-AWEZNQCLSA-N 428.539 2.405 30 40 IEEB N#Cc1c(CCCNC(=O)c2ccc(Cn3cncn3)cc2)nn(-c2ccc(F)cc2)c1N 31118451 HMJCSUGTGKZPJP-UHFFFAOYSA-N 444.474 2.468 30 40 IEEB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)C1 22789812 APAHUNSJKFSESO-CALCHBBNSA-N 443.617 2.169 30 40 IEEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccncc3)ccc2O1 703249 LDRDJMWJCWWXIL-ZHRRBRCNSA-N 449.507 2.316 30 40 IEEB O=C(NCc1cccnc1)c1ccc(Cl)c(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 2959201 ASHVJCCEMJHJEP-CVEARBPZSA-N 436.946 2.155 30 40 IEEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC2=O)c1 9631121 LAKGTUMBZPFVQI-UHFFFAOYSA-N 442.493 2.374 30 40 IEEB C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19015601 XARRLUXQZVFTRS-RBBKRZOGSA-N 432.524 2.043 30 40 IEEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 409130494 IDOLVAONUDPZNN-WUXMJOGZSA-N 425.235 2.088 30 40 IEEB N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 13115294 VCGTWNVUOGGSLB-UHFFFAOYSA-N 445.526 2.223 30 40 IEEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 32634892 NEIYGZHRUXQCBD-SHAAHDTPSA-N 439.559 2.203 30 40 IEEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)O 409404018 JQXCNBGJYZSWEG-CVSRONHPSA-N 449.257 2.062 30 40 IEEB CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 169682282 ZHKLYQHCORJNSY-NFYPLLOASA-N 446.540 2.469 30 40 IEEB Cc1ccc(N2C(=O)[C@@H](/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)NC2=S)cc1 408763730 UMDMJKWWCLBPCU-ATDWHHCWSA-N 442.413 2.273 30 40 IEEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C(=O)NC1=S 408903676 WBCKHDHGAZCDEY-BJMVGYQFSA-N 429.281 2.358 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F 13687775 OTFDUIKPLHJGMB-HXUWFJFHSA-N 442.491 2.466 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)[C@H]1CCCO1 105350542 WJGSJRXISYOYFK-IFMMWNIESA-N 445.360 2.230 30 40 IEEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)O 409347035 NDTIJEDPDWPVAI-UHFFFAOYSA-N 448.229 2.219 30 40 IEEB C=CCOc1ccc(C(=O)N2CCC[C@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)cc1 12158899 WYUSIUPVNBZOQL-INIZCTEOSA-N 441.513 2.112 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)n1 13730941 LXPFNFRDUDLKQN-FQEVSTJZSA-N 440.475 2.143 30 40 IEEB COc1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 15894577 UJLKFFCRCPIVFG-HFJCDAHVSA-N 432.523 2.376 30 40 IEEB CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCOCC3)ccc21 22734918 YIAXKSMSMUNPLI-HSZRJFAPSA-N 447.539 2.069 30 40 IEEB CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 254458873 XSFJVAJPIHIPKU-IEIXIPNZSA-N 434.504 2.275 30 40 IEEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C1=O 409140399 DJEZSEDFHWWYKT-MDWZMJQESA-N 439.262 2.478 30 40 IEEB Clc1cnc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)nc1 1889138763 DGZLXZMSQZAIDC-UHFFFAOYSA-N 426.952 2.336 30 40 IEEB C=CCNC(=O)NC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C 3523223 VMZDNZBZMGVHMM-UHFFFAOYSA-N 446.481 2.240 30 40 IEEB COc1cccc(CNC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 9529931 AHEAADBKVPQYCV-ZWKOTPCHSA-N 431.539 2.115 30 40 IEEB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1 13150525 NJRHZQWQNMGUAC-QHCPKHFHSA-N 449.555 2.411 30 40 IEEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 222996452 KJUUIIUPLWCVRX-UHFFFAOYSA-N 443.481 2.065 30 40 IEEB COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2N)cc1 9508961 OBPHKPAZBVHYTE-UHFFFAOYSA-N 425.430 2.178 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)[C@@H]1CCCO1 15894373 CFVLYUWEGWPWNV-KUWGAMMKSA-N 434.461 2.486 30 40 IEEB COc1ccc(C/C(=N\OC(=O)c2cc(OC)c3c(c2OC)OCO3)NC(C)=O)cc1 85408775 ZFISROCEMVLNTM-UHFFFAOYSA-N 430.413 2.290 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O 138008939 CYWYHXSWNLSWEA-ROYATCLZSA-N 432.318 2.402 30 40 IEEB CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(N)=O 1105168 XFPQVLQXRCEUPI-YSURURNPSA-N 426.498 2.482 30 40 IEEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 9581091 IAKXZFLSAKKFCH-ODKNCQNMSA-N 444.534 2.302 30 40 IEEB C=C(C)Cn1c(N2CCN(Cc3cccc4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C 20052269 FMSNXOABFCRVFQ-UHFFFAOYSA-N 444.539 2.475 30 40 IEEB N#Cc1cccnc1OC1CCN(C(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)CC1 96119271 ARFUKSHFJDWUDY-OAHLLOKOSA-N 437.525 2.106 30 40 IEEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1 102931940 XQYXANHVZBFSPN-MRJHHRETSA-N 437.496 2.234 30 40 IEEB COC(=O)[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409346190 LIAGPMRMQHPABN-JTQLQIEISA-N 446.803 2.486 30 40 IEEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccco1 20102536 OSWNHGHSTIBOEA-IBGZPJMESA-N 441.440 2.488 30 40 IEEB N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(F)ccc23)CC1 36359417 VHOJRUNHSXSJCE-FQEVSTJZSA-N 437.431 2.080 30 40 IEEB C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 4268240 GWDJUKOHZWNSBO-ZKIMVMNLSA-N 434.529 2.179 30 40 IEEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@@H]1CCS(=O)(=O)C1 12761851 NACFNLMHPRGTRK-DZGCQCFKSA-N 431.543 2.357 30 40 IEEB C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C#N 12879691 SWMGUMRRELLKTM-ZDUSSCGKSA-N 435.889 2.450 30 40 IEEB COC(=O)c1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CCN(C)C3)o1 20648124 LRRXRQFEIDEVOM-UHFFFAOYSA-N 428.514 2.450 30 40 IEEB C#CCN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(F)ccc21 95478139 MGCCXBBLOSVWDD-JOCHJYFZSA-N 442.414 2.244 30 40 IEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 226669005 BJUZHLVXPFXLHR-RCWXIOESSA-N 432.230 2.450 30 40 IEEB C[C@H](Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O 409409384 UYFZTBRYTXLNJD-SRLMGOEHSA-N 433.804 2.241 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)c1ccc2c(c1)OCO2 8990849 OXCLQDOIDOJOCU-PTKDIBRRSA-N 434.470 2.470 30 40 IEEB N#CC1(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CCCCC1 9054073 OLUYITJFAKNSKE-UHFFFAOYSA-N 436.490 2.101 30 40 IEEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc2c(c1)OCO2 20756363 MRWBGSBNINEVRF-DEDYPNTBSA-N 448.457 2.181 30 40 IEEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1[C@@H]1CCS(=O)(=O)C1 32777553 PGQCILDROCGEKO-LLVKDONJSA-N 428.486 2.375 30 40 IEEB CCc1c(C)sc(NC(=O)C2=CC(c3cnn(C)c3C)=NS(=O)(=O)N2C)c1C#N 57742077 AASRWLUFBIZLEX-UHFFFAOYSA-N 432.531 2.034 30 40 IEEB COc1ccccc1N1/C(=N/C(=O)c2ccc3c(c2)OCO3)S[C@@H]2CS(=O)(=O)C[C@H]21 9422779 VKCVQDZGGGLNHL-CDJIVFIRSA-N 446.506 2.339 30 40 IEEB Fc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(N3CCOCC3)cc2)cc1 408721483 RKJKGSGXONGQEM-QRVIBDJDSA-N 434.435 2.022 30 40 IEEB COc1ccc(/N=C2\S[C@@H](C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2C)cc1 8663716 AGVWTPKCAOPWPH-FNWSHLARSA-N 439.541 2.390 30 40 IEEB COc1ccc(N2C(=O)C[C@H](N3CCN(c4cccc(F)c4C#N)CC3)C2=O)c(OC)c1 30516931 DMCFIDMSXCFYJA-FQEVSTJZSA-N 438.459 2.169 30 40 IEEB COc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101306912 UPFYHTYAMDTRLR-MJJLBULHSA-N 432.523 2.376 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 9292179 RUBUSLNPLHEACF-YEOQKDGKSA-N 437.326 2.460 30 40 IEEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1OC 9424784 VLSUDMSVSMBDFT-GOSISDBHSA-N 433.482 2.353 30 40 IEEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(F)c(F)c1 12582452 ZQWJMISCARAUFO-RGVLZGJSSA-N 426.401 2.340 30 40 IEEB C=C1[C@@H]2CC[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@](O)(OC5)[C@@]3([C@@H]1OC(C)=O)[C@@H]2O 101135056 ZPDVFDNDMSYUSR-WLMSFTOLSA-N 434.529 2.338 30 40 IEEB biogenic,in-vitro COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1F 102752493 MVQYKWSTWXZAFC-WOOAAIBNSA-N 430.432 2.181 30 40 IEEB CC(C)CCn1c(N/N=C\c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C 39733477 AOHFYGDHOWHJLS-UKWGHVSLSA-N 449.309 2.384 30 40 IEEB CN1CCCc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)/N=C4/CCCN4)cc3)cc21 95466327 RBCKXHJQNXPHMX-UHFFFAOYSA-N 448.570 2.340 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(C)(=O)=O 409148576 YRKVCTHYCZUHDL-UHFFFAOYSA-N 431.514 2.406 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 8737839 VEDPXVPGSCTSMK-JBCNATCCSA-N 438.480 2.450 30 40 IEEB C=CCn1c(C)nnc1SCC(=O)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 12855344 SGVFYEXKSSLFKB-CQSZACIVSA-N 426.589 2.142 30 40 IEEB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NC3(C#N)CCCCCC3)CC2)cc1 12971549 UDKKSEDBRMISIF-UHFFFAOYSA-N 432.590 2.424 30 40 IEEB Cn1c(=O)c2c(nc(N/N=C\c3ccccc3O)n2Cc2ccccc2Cl)n(C)c1=O 57470399 MAZDZNVQLBTSHP-KSEXSDGBSA-N 438.875 2.287 30 40 IEEB Cc1cc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 585295015 YBWVRKRNNUTCJA-OAHLLOKOSA-N 441.561 2.285 30 40 IEEB N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)c1 15673963 OKYUWYVHPHRJSQ-MJGOQNOKSA-N 442.472 2.362 30 40 IEEB biogenic,in-vitro C=C(C)CN(CC)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 20889720 IVKWQVWMXJQLKV-UHFFFAOYSA-N 437.562 2.119 30 40 IEEB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2ccc(C#N)cc2)CC1 22926192 XVBQRJGOSISYCJ-OAHLLOKOSA-N 437.569 2.352 30 40 IEEB CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319308 FJYIXYFSMHGQTP-NNGLLJABSA-N 425.576 2.089 30 40 IEEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 13688188 WGABHHRCWHYRIQ-LJQANCHMSA-N 430.432 2.338 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1 38855808 XOJCHZRXCXKEID-LJQANCHMSA-N 429.498 2.158 30 40 IEEB O=C(ONCc1cnccc1C(F)(F)F)C(=O)ONCc1cnccc1C(F)(F)F 95917994 CGVNEMKIQXAZQQ-UHFFFAOYSA-N 438.284 2.310 30 40 IEEB C[C@H](Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)C(=O)O 409407343 TVFSVQXAGMYDRK-UKXMPADASA-N 433.258 2.442 30 40 IEEB N#Cc1ccnc(N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 24202253 ZXXQDYIJTNBMOL-UHFFFAOYSA-N 441.391 2.482 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 100430982 IEVGJJVXALPPKZ-SIGNIYTHSA-N 429.561 2.077 30 40 IEEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 11467787 ARVPISCTQUSXPP-LJQANCHMSA-N 441.937 2.336 30 40 IEEB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 24768245 JIPDHYIHPUWUMV-XMMPIXPASA-N 442.479 2.170 30 40 IEEB N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2ccncc2)c(=O)n1-c1ccccc1 105752690 TZJCXOSINXWQAP-BXIRLLFESA-N 440.532 2.163 30 40 IEEB C[C@@H](OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)C(=O)Nc1ccc(C(N)=O)cc1 21227248 KRICYFSQNDVKPH-JATZPVMKSA-N 441.406 2.013 30 40 IEEB CN(C1(C#N)CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1 95995629 QEJHAWLREWBVDD-UHFFFAOYSA-N 439.481 2.374 30 40 IEEB N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 226082494 GEAYTMYCVIXFAI-UHFFFAOYSA-N 449.916 2.444 30 40 IEEB CC(C)Cc1nc(N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1CCC2 6760698 KODYTEWIPLULQA-GOSISDBHSA-N 425.577 2.058 30 40 IEEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] 13009435 HEUDOKRADHVFFI-UHFFFAOYSA-N 425.488 2.226 30 40 IEEB CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O 13123458 REJUKMVQJLIIDK-IBGZPJMESA-N 435.440 2.411 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1 9464939 QUGDXNAJLHVLEE-GOSISDBHSA-N 430.388 2.321 30 40 IEEB Cc1ccc(CCNC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 9860351 ZGRIUUAWQWWHBS-MOPGFXCFSA-N 429.567 2.457 30 40 IEEB C=CCOc1ccc([C@@H]2[C@H](C(=O)OCC)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC)cc1OC 5541880 CRRWQWUFWSNPQG-URFJDIBFSA-N 434.485 2.426 30 40 IEEB CC(=O)/C(=C\NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccccc1C 17222302 ZNUSQIXRRJGIKL-LFIBNONCSA-N 432.527 2.040 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 101308687 BYGNTYNSYDLWQW-UOCPZWJTSA-N 437.326 2.460 30 40 IEEB COc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2CC2CCCCC2)cc1 8296094 WHGZVAODCFXNLJ-KMDCMAGVSA-N 433.574 2.276 30 40 IEEB biogenic,in-vitro C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 3938673 GGXMRPUKBWXVHE-MIHLVHIWSA-N 444.902 2.410 30 40 IEEB biogenic,investigational C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 12907150 HJOYYGSWSGWLCV-DOTOQJQBSA-N 432.571 2.478 30 40 IEEB C=CCn1c(SCC(=O)N(C)Cc2cccs2)nnc1[C@@H]1CCS(=O)(=O)C1 21740236 CTEGMDDOHBIEMG-CYBMUJFWSA-N 426.589 2.178 30 40 IEEB N#Cc1cccc(N2C(=O)[C@H]3C4C=CC([C@@H]3C2=O)[C@H]2C(=O)N(c3cccc(C#N)c3)C(=O)[C@H]42)c1 5892479 GZQWFNJRACDGTN-CLGXJXAXSA-N 448.438 2.157 30 40 IEEB COc1ccc(-c2csc(C3=C(N)N(CCCN4CCOCC4)CC3=O)n2)cc1OC 8991342 DNPILJLJMHSRKM-UHFFFAOYSA-N 444.557 2.062 30 40 IEEB N#Cc1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CCN(Cc1ccccc1)C2 14162785 APJJGHWFBSBTQS-UHFFFAOYSA-N 437.569 2.314 30 40 IEEB N#Cc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1 9743046 WTEGRFBAMKZUIY-GOSISDBHSA-N 440.525 2.246 30 40 IEEB C=CCn1c(N2CCN(S(=O)(=O)CCC)CC2)nc2sc3c(c2c1=O)CCCC3 12407389 SZXFRDDCKMZARO-UHFFFAOYSA-N 436.603 2.385 30 40 IEEB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 23146468 DOKXYLYROLSBIO-LJQANCHMSA-N 447.495 2.245 30 40 IEEB CCC(C)(C)NC(=O)CO/N=C(/N)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1 79013818 UPLVWMJALGXOKB-UHFFFAOYSA-N 442.539 2.489 30 40 IEEB O/N=C(Sc1nnnn1-c1ccccc1)/C(=N/O)Sc1nnnn1-c1ccccc1 100929521 VTBKUOJTCRJIRM-AXPXABNXSA-N 440.474 2.098 30 40 IEEB O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 15894533 ZLSCFQFTIAYTIY-ZPTLURPKSA-N 430.551 2.405 30 40 IEEB C=CCn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952548 HHQJCRXLACFPLC-UHFFFAOYSA-N 449.342 2.238 30 40 IEEB O=C1c2ccc(/C(O)=N/S(=O)(=O)c3cccnc3Cl)cc2C(=O)N1C[C@@H]1CCCO1 58161950 ALSSPXKYKGQBPW-LBPRGKRZSA-N 449.872 2.204 30 40 IEEB CC(CO)(CO)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 97959332 HLKKNWYZCPUDRP-UHFFFAOYSA-N 433.189 2.288 30 40 IEEB CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)CC1 9579792 YTEOLNYBQLLEBJ-QGZVFWFLSA-N 444.495 2.034 30 40 IEEB C=CCS(=O)(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1 19016121 VUWMNLQBJJDFHC-HNNXBMFYSA-N 434.587 2.085 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)cc1OC 102741018 LXTLCSAGVIJNRW-WOOAAIBNSA-N 428.489 2.027 30 40 IEEB C=CCN(c1ccc(C(=O)Nc2nnc(SCC(=O)OC)s2)cc1)S(C)(=O)=O 223017239 ZUFXGKIIAURNHY-UHFFFAOYSA-N 442.544 2.008 30 40 IEEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 408919218 UYRAFOGMMRAYLI-OOAGNDBOSA-N 432.230 2.450 30 40 IEEB CC(=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 1296471 PUWPWPPXPCHAKK-UHFFFAOYSA-N 447.455 2.226 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1OC 5799829 CMVBMKWWKNIIOC-NHFXJNLRSA-N 425.485 2.472 30 40 IEEB CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@@]3(C)[C@@]2(C(=O)CO)O1 504238865 BYWOITQBHUGMQO-HLTXVHQLSA-N 432.488 2.435 30 40 IEEB Cc1csc(CC(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)n1 35269225 STLPZWACANYWSM-UHFFFAOYSA-N 429.571 2.199 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 100937862 WSTCUESNIBAYAD-PKOXEUABSA-N 436.433 2.172 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 245230137 MDMFAGFHCFEVOC-XMLSHEPFSA-N 449.551 2.088 30 40 IEEB CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 5063282 PNBPHQHQWIKLKD-SDZDHKAXSA-N 434.466 2.124 30 40 IEEB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)/N=C1/NCCS1 9263958 XCVAHPZSMQTFCZ-UHFFFAOYSA-N 438.966 2.193 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 14155716 DOUDILPYIOLRNG-UHFFFAOYSA-N 429.498 2.210 30 40 IEEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 26080182 NKJIDKJMLIBNCM-GOSISDBHSA-N 425.510 2.089 30 40 IEEB N#Cc1ccc(CN2CCN(C(=O)CCCNC(=O)NC3CCCCC3)CC2=O)cc1 72297326 IJFRZTWOLBWZJD-UHFFFAOYSA-N 425.533 2.141 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101303658 WNRYBUBAUKUIEA-JUIQWEOTSA-N 437.326 2.460 30 40 IEEB COc1ccccc1N1CCN(CC(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)C1=O 575613721 SMFSCWUDHJAMOR-GOSISDBHSA-N 435.484 2.274 30 40 IEEB Cc1nnsc1CNC(=O)c1csc(Nc2nccc([C@@H]3CCCN3CC#N)n2)n1 585294703 UGWXTDMQZCEQNV-AWEZNQCLSA-N 441.546 2.427 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)nc4cc(F)ccc34)CC2)cc1 610037528 CWFKYGXZIFPNPL-UHFFFAOYSA-N 440.456 2.098 30 40 IEEB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3F)CC2)cc1 13038775 CHRZXAISFZXWJH-UHFFFAOYSA-N 444.532 2.387 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1C)S(C)(=O)=O 220029277 LMASDZVKWJNEDL-UHFFFAOYSA-N 446.485 2.224 30 40 IEEB NC(=O)COc1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 409200790 JNCRNCXQZXKGNF-IWIPYMOSSA-N 438.536 2.162 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19015599 XARRLUXQZVFTRS-UNMCSNQZSA-N 432.524 2.043 30 40 IEEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)c1C 13127326 NAYPBJDDECDHGK-GOSISDBHSA-N 429.473 2.459 30 40 IEEB N#Cc1c(N2CCN(C(=O)C(=O)N3CCCC3)CC2)nc(-c2ccccc2)c2c1CCC2 20646379 XTXORUGKMFJWGA-UHFFFAOYSA-N 429.524 2.380 30 40 IEEB COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccccc2OC(F)F)N1 71284363 CHPJPDBYYPSQCJ-BMYBCIMUSA-N 431.399 2.103 30 40 IEEB CN(C)S(=O)(=O)c1ccc(CO/N=C(/N)c2cccc(OCc3cccnc3)c2)o1 71842128 HPTQCTHNRPQKQY-UHFFFAOYSA-N 430.486 2.341 30 40 IEEB N#Cc1ccccc1Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2ccccc21 4118944 ZUPYFTSQVCHUGU-UHFFFAOYSA-N 428.448 2.383 30 40 IEEB CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCCOC)C1 4327569 ZGOMWXWJPHFVKE-HZPDHXFCSA-N 426.473 2.206 30 40 IEEB CCOC(=O)/C(=N\[C@H]1CCS(=O)(=O)C1)NNc1cc(C(F)(F)F)ccc1Cl 9090381 CMGZELOIYCTAOK-JTQLQIEISA-N 427.832 2.424 30 40 IEEB COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC)cc1)C1=C(N2)c2ccccc2C1=O 18219686 FSJQGJIXQNLOQX-KRWDZBQOSA-N 431.448 2.357 30 40 IEEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1OC 20673791 IXZFNLZNBXFUTG-SFHVURJKSA-N 437.500 2.477 30 40 IEEB Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)n(C[C@H]2CCCO2)c1C 36385108 IXDZJRREFLWQDM-GOSISDBHSA-N 439.516 2.145 30 40 IEEB C#CCN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21 100166488 NIBUEQGREKBPNM-ZHBILRMLSA-N 445.544 2.392 30 40 IEEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)O)ccc3C2=O)c1 8971288 NFWKXZQCBKYKSC-WDDBSPGISA-N 427.409 2.288 30 40 IEEB biogenic COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9267138 KUGUJRMVDRFOKL-DJCGZYENSA-N 440.587 2.389 30 40 IEEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(=O)O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102573262 AFTCQWMDAGOMEO-SELCWUDQSA-N 426.381 2.500 30 40 IEEB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O 58279964 BFEXWBYZAUUZKQ-HOYKHHGWSA-N 435.480 2.285 30 40 IEEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1 9593163 RBEFOSBCHMSNCI-UHFFFAOYSA-N 444.582 2.336 30 40 IEEB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)/N=C2/NCCS2)n1C 13568109 YPCKFZCSAKRPQR-JTQLQIEISA-N 438.966 2.271 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1F 13723977 NEMSXDMOLNMVAI-IBGZPJMESA-N 430.432 2.338 30 40 IEEB COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)c1OC 13724383 UFYGVMJAGQXQLJ-LJQANCHMSA-N 442.516 2.194 30 40 IEEB C[C@H](OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)C(=O)NC(=O)NC1CCCCC1 28847902 SIHKKEGGBDZRRY-SRXBQZRASA-N 447.454 2.434 30 40 IEEB C=C1[C@@H]2[C@H](O)[C@@H](OC(C)=O)C3=C(C(=O)[C@@H](OC(C)=O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C 68601776 ZVRWSEZXTHNRRP-ZTFIXHSISA-N 430.497 2.308 30 40 IEEB biogenic O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1 102700663 ZJQUMZQFHQLJBN-XFFRXGOTSA-N 432.885 2.344 30 40 IEEB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)CC1 2692883 ZSTKSCDNFZJUBX-UHFFFAOYSA-N 448.526 2.335 30 40 IEEB C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2OC)cc1 12765924 SEEMUKUCVVFRGI-UHFFFAOYSA-N 434.514 2.449 30 40 IEEB CN1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(C#N)cc4)c(=O)n2C3)CC1 4260320 QMUNSAQDCZKDAN-AZUAARDMSA-N 431.540 2.486 30 40 IEEB biogenic,in-vitro Cc1cnc2c(S(=O)(=O)N3CCN(c4ncc([N+](=O)[O-])cc4C#N)CC3)cccc2c1 32830026 UTDRXGDNJNWFFH-UHFFFAOYSA-N 438.469 2.229 30 40 IEEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1F 24147307 YLAUPUVTAPHFAC-XMMPIXPASA-N 437.471 2.405 30 40 IEEB COc1ccccc1[C@H]1/C(=C(\O)c2c(C)nn(C)c2C)C(=O)C(=O)N1CCCN(C)C 102752684 VELKAUBCTFNVNE-NHFXJNLRSA-N 426.517 2.419 30 40 IEEB C=CCN1C(=O)/C(=C/c2cc(Cl)cc(I)c2O)C(=O)NC1=S 408964756 RYMXKZQOIXRRPK-WEVVVXLNSA-N 448.669 2.463 30 40 IEEB CCCCOc1cccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9421913 HYSBNZPIZJDCSW-HCKAZOGZSA-N 440.543 2.332 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2c[nH]nc2-c2ccc(F)cc2)CC1 12559479 XGFWLFHCVCOSEX-UHFFFAOYSA-N 439.472 2.234 30 40 IEEB Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1 5956429 JYJLAZOWRAUFBK-REXSUWBRSA-N 444.513 2.402 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN([C@H](C(=O)N2CCCC2)c2ccccc2)CC1 35388247 DPUFESPWQIIPKM-QFIPXVFZSA-N 438.553 2.228 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1 102483058 BPHSBXKFVTWSRF-WOOAAIBNSA-N 427.888 2.489 30 40 IEEB Cc1ccc(Cn2c(N/N=C/c3cccc([N+](=O)[O-])c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9069062 WFAMSKOXXAFASQ-FSJBWODESA-N 447.455 2.145 30 40 IEEB Cn1c(=O)c2c(nc(N/N=C/c3ccnc4ccccc34)n2Cc2ccccc2)n(C)c1=O 9354855 BCKUNDMWRUMOAG-VULFUBBASA-N 439.479 2.476 30 40 IEEB N#CCn1c(CSc2nc3ccccc3c(=O)n2CCCO)nc2ccccc2c1=O 9491796 MATCTMPVIDEEGU-UHFFFAOYSA-N 433.493 2.305 30 40 IEEB O=C(CSc1nnc2n1CCCCC2)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 9619477 HMBGKTAGXGUFLZ-UHFFFAOYSA-N 448.574 2.206 30 40 IEEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 12995852 LZHFBEUXFRRAHF-IBGZPJMESA-N 426.494 2.347 30 40 IEEB CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)ccc1O 19923500 LXWCNVKXZFIYBZ-GOSISDBHSA-N 433.482 2.440 30 40 IEEB Cc1ccc(S(=O)(=O)N/N=C/C(Br)=C(\Br)C(=O)O)cc1 2025142 MWDQHNYDQHYRKE-AUWUINOXSA-N 426.086 2.345 30 40 IEEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 4291643 XIAIRLNRUFPYKM-QGZVFWFLSA-N 425.485 2.302 30 40 IEEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nnc1[C@H]1CCS(=O)(=O)C1 12775057 WQUMNQMBEQSGCI-HIFRSBDPSA-N 431.543 2.357 30 40 IEEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)O 409358019 JRAYYSPRNAQOII-UHFFFAOYSA-N 448.229 2.219 30 40 IEEB C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc(OC)c1O 19549383 PSWHWLVBRXIFIX-LJQANCHMSA-N 440.544 2.429 30 40 IEEB CCNC(=S)N/N=C/c1ccc(OCC(=O)OCC)c(I)c1 35074262 UIZWUHPCGJZCES-CAOOACKPSA-N 435.287 2.051 30 40 IEEB N#Cc1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc2c1CCC2 9987737 ICJVLWXOJIBHTI-UHFFFAOYSA-N 425.388 2.471 30 40 IEEB C=CCN1C(=O)[C@]2(C(C(=O)OC(C)C)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21 1302485 NZXSIDGBLBYRFR-QHCPKHFHSA-N 426.469 2.446 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 9293183 RQLVMMHWLSRYKP-KCSHYBADSA-N 437.326 2.460 30 40 IEEB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCCOc1ccc(C#N)cc1 25702614 ROBFRVRVAVMWME-UHFFFAOYSA-N 442.468 2.374 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C 33939954 HFRKEIRSJBYMLJ-ZNUPKAMDSA-N 443.588 2.323 30 40 IEEB C=CC(C)(C)[C@@]12C=C(OC)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)N[C@]31N(OC)c1ccccc12 43509670 SOHAVULMGIITDH-ZXPSTKSJSA-N 447.495 2.438 30 40 IEEB C[C@H]1CN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)[C@H](C)CN1C(=O)OC(C)(C)C 95459270 VGRHDEWUPJAWOQ-CVEARBPZSA-N 435.546 2.329 30 40 IEEB COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101318721 RFONJIXBOMSLBV-XJUSPUEMSA-N 432.523 2.376 30 40 IEEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)O 409359556 OVFMXSFQQNPZQO-UHFFFAOYSA-N 448.229 2.219 30 40 IEEB N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NC[C@@H]4COCCO4)cs3)n2)C1 585294116 OBPYVXGUJHAIFS-JKSUJKDBSA-N 442.545 2.130 30 40 IEEB COc1cc2c(C#N)c(N3CCOCC3)nc3c2c(n1)N[C@]1(N3)C(=O)Nc2ccc(F)cc21 23983254 ZYJNNPPWJGDCQQ-JOCHJYFZSA-N 447.430 2.128 30 40 IEEB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1 33562848 IUUMZDBFMMUVCI-LJQANCHMSA-N 429.429 2.476 30 40 IEEB N#Cc1cccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)c1 97112663 MVPZCHMQBZCBQN-NRFANRHFSA-N 442.479 2.019 30 40 IEEB CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 4097306 XSFJVAJPIHIPKU-RUSRKCQRSA-N 434.504 2.275 30 40 IEEB biogenic N=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 19228184 WZBYGFUKZSVZSY-LKKXKRCMSA-N 441.425 2.217 30 40 IEEB CCOc1cc(C#N)ccc1OCC(=O)NCc1cccc(S(=O)(=O)NC(C)C)c1 23111711 BNMNTIBTFGCADH-UHFFFAOYSA-N 431.514 2.339 30 40 IEEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1 101288098 COJZTGBEKIEWQX-HOGKFDNTSA-N 449.507 2.400 30 40 IEEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 9425071 XNGSMRVCBRNQCC-KRWDZBQOSA-N 431.466 2.122 30 40 IEEB COc1cccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)n2)c1 12930583 KIPSWZWEIWZFBT-GOSISDBHSA-N 435.488 2.456 30 40 IEEB COCc1cc(C)nc(N/N=C/c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)c1C#N 16267705 SFBIDTKQKIHGSG-NUGSKGIGSA-N 440.847 2.052 30 40 IEEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 13688190 WGABHHRCWHYRIQ-IBGZPJMESA-N 430.432 2.338 30 40 IEEB N#Cc1c(COC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cn2ccccc12 32898992 LMBYFEKHENEJKB-IBGZPJMESA-N 434.477 2.468 30 40 IEEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 85539577 OHRGGHIRDVXVKE-GREVDYEHSA-N 448.497 2.399 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 13692690 RTGPEFJRKUZOJS-SFHVURJKSA-N 430.530 2.389 30 40 IEEB C#Cc1cccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C#C)c3)C(=O)[C@H]42)c1 17196094 FQMQJOTYMKWZHX-BCSMNWKXSA-N 446.462 2.376 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccco1 20676835 QYTNAIOYLUPUOY-SFHVURJKSA-N 425.441 2.255 30 40 IEEB C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@H]12 68601764 ZVRWSEZXTHNRRP-AGNJZYBXSA-N 430.497 2.308 30 40 IEEB CN(C)c1cc(N(C2CC2)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)ncn1 1775975395 GEXVFOCMCGQMQL-UHFFFAOYSA-N 426.546 2.236 30 40 IEEB C#CCOc1c(Cl)cc(/C=N/n2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC 9509049 FMTYZESQAFRWLW-FOKLQQMPSA-N 443.843 2.263 30 40 IEEB N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 18188223 ZUDINHUNMBVKCJ-UHFFFAOYSA-N 439.537 2.349 30 40 IEEB COc1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 105349375 DSHDCRRFFWBCGC-ACAJAVPFSA-N 430.935 2.129 30 40 IEEB CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCCOC)CC1 4326556 AWLYQSFQMMAEBO-MRXNPFEDSA-N 426.473 2.206 30 40 IEEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2cccnc2)cc1OC 18200550 KSJSTWDXZNPZAX-IFXJQAMLSA-N 446.463 2.434 30 40 IEEB N#Cc1cc2c(nc1N1CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC1)CCOC2 1775972681 QWUHYDIGHWTXTB-UHFFFAOYSA-N 444.421 2.199 30 40 IEEB Cc1cc(C)n2nc(CCCNC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)c(C#N)c2n1 32913230 HQOATDIICPUMLM-UHFFFAOYSA-N 431.500 2.076 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9425233 HPLGLOSRHIOYMA-GOSISDBHSA-N 430.388 2.321 30 40 IEEB C=C(C)Cn1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C 33725048 YONHMUOLPVHXNV-UKWGHVSLSA-N 431.294 2.218 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101303665 WNRYBUBAUKUIEA-PSZSPSSTSA-N 437.326 2.460 30 40 IEEB COc1cc(OC)c(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310146 KTQVUMHQQVFYFY-CWHBOQEOSA-N 430.935 2.369 30 40 IEEB COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-] 408735574 SXRIDAOCUDWFHP-KGENOOAVSA-N 442.480 2.061 30 40 IEEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OC 409141223 HVTQMKKMVGUVGR-UKTHLTGXSA-N 438.221 2.391 30 40 IEEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1 102739831 WVNJQHOFJVFLTN-WOOAAIBNSA-N 444.919 2.434 30 40 IEEB CC[C@@H](C)Oc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 408600926 HHMGWWPSFBNPQX-BXDFRRGMSA-N 441.536 2.168 30 40 IEEB C=CCOC(=O)c1c(C)n(S(=O)(=O)CC)c2cc(OC)c(NS(=O)(=O)CC)cc12 6142921 KOXHJBUKBXFYQN-UHFFFAOYSA-N 444.531 2.261 30 40 IEEB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)c1 12792666 MIDOVAXJTSMQBK-MRXNPFEDSA-N 429.498 2.414 30 40 IEEB O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20083714 KOQNZIOCWMPSSF-INIZCTEOSA-N 427.325 2.166 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c(O)c1 20309636 VJIQMIYJLYSTED-LJQANCHMSA-N 441.440 2.449 30 40 IEEB O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 9237830 IPIQRDFSBBIIRR-SGOHWPKCSA-N 430.935 2.192 30 40 IEEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)Cc3ccccc3)nnc12 9367979 IKNFFTOWZFNWHX-UHFFFAOYSA-N 433.493 2.208 30 40 IEEB COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 9375028 JTXUFUZEQUDQGB-LJQANCHMSA-N 442.424 2.191 30 40 IEEB COc1cccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)c1 102891376 WTNSIKILKBJQKG-WOOAAIBNSA-N 442.424 2.034 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1C 102703378 NSOTXTOELDMVAY-JBCNATCCSA-N 437.496 2.153 30 40 IEEB CS(=O)(=O)CC[C@@H](N/C=C1/C(=O)Oc2ccccc2C1=O)c1nc(C2CCCC2)no1 1547200741 BUGQEEXWBDNUQR-ASNKMWSDSA-N 445.497 2.478 30 40 IEEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccncc3)ccc2O1 703250 LDRDJMWJCWWXIL-KSFYIVLOSA-N 449.507 2.316 30 40 IEEB Cc1n[nH]c(=S)n(/N=C/c2cc(Br)c(O)c(Br)c2O)c1=O 8763725 ICCUQTAAGJHIJK-LZWSPWQCSA-N 436.085 2.428 30 40 IEEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)c2ccccc2)cc1 8969144 PXZRFMBAMVKKRV-VQXFCIMOSA-N 448.483 2.002 30 40 IEEB C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19015597 XARRLUXQZVFTRS-IFMALSPDSA-N 432.524 2.043 30 40 IEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 100237593 BJUZHLVXPFXLHR-ALRJMIQYSA-N 432.230 2.450 30 40 IEEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)c1ccccc1 13623730 RXCMKUGVRHFVTE-MSBDTBHYSA-N 430.507 2.326 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1F 13685957 AQKWJVGXUSNFMA-FQEVSTJZSA-N 441.459 2.140 30 40 IEEB C/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)c(OC)c1OC 21334066 DXYIHNKNBGHIII-MRDJGTGFSA-N 442.497 2.460 30 40 IEEB COc1ccc(/C(O)=N/S(=O)(=O)c2ccc(C)cc2C)cc1S(=O)(=O)NC1CC1 40129771 SKKYHXWMBKREQM-UHFFFAOYSA-N 438.527 2.446 30 40 IEEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccc2c(c1)OCCO2 96930534 VVOMJEZLOYLYNZ-SCBLEUPXSA-N 447.516 2.183 30 40 IEEB COC(=O)COc1cc(Br)c(/C=N\N2C(=O)CSC2=S)cc1OC 409330289 KNVYNSQGYNDVJE-BNCCVWRVSA-N 433.305 2.204 30 40 IEEB CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S 2247453 ZVGIFTBMAZNHPQ-YUSFRKCESA-N 432.571 2.402 30 40 IEEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 3450130 MTIIQQXQFXQDOP-UHFFFAOYSA-N 438.465 2.392 30 40 IEEB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2ccc(C#N)cc2)CC1 22804246 XVBQRJGOSISYCJ-HNNXBMFYSA-N 437.569 2.352 30 40 IEEB N=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 100496370 WZBYGFUKZSVZSY-SBUZPKSBSA-N 441.425 2.217 30 40 IEEB C=CCN(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1 224484664 LQWGOWWMLOFOIH-UHFFFAOYSA-N 443.569 2.460 30 40 IEEB CCOC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409404321 KKVVNWRNIKSDMD-DSIZOQBWSA-N 432.860 2.432 30 40 IEEB N#Cc1cc(N2CCN(c3cc(C#N)c(C#N)cc3[N+](=O)[O-])CC2)c([N+](=O)[O-])cc1C#N 8857493 SRSYLIGGUCSGKP-UHFFFAOYSA-N 428.368 2.316 30 40 IEEB C=CCNc1nc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cs1 10136219 VMBNSSHNYBYYJA-UHFFFAOYSA-N 428.392 2.070 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)[C@@H]1CCCO1 15894372 CFVLYUWEGWPWNV-AARORCSWSA-N 434.461 2.486 30 40 IEEB CCN1CCN(c2ncc(Cl)c(C(=O)[C@H](C#N)c3nc(O)c4ccccc4n3)n2)CC1 36413069 OBFJKSVZAZRHSL-AWEZNQCLSA-N 437.891 2.411 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 100937449 IPIQRDFSBBIIRR-OTSFIGDKSA-N 430.935 2.192 30 40 IEEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)c1 102740875 DSICMSDCDKFJBU-LFVOPCPISA-N 428.489 2.027 30 40 IEEB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)c(Cl)c1 226082821 MPZCDWAMJPWSHF-UHFFFAOYSA-N 437.905 2.348 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2nc(-c3ccco3)oc2=S)CC1 23385134 NYAVJDSYWQZNCV-UHFFFAOYSA-N 431.499 2.301 30 40 IEEB C=CCOc1ccc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1OC 41083972 GHMVKGMJYQVTSS-DTPIYVASSA-N 434.499 2.271 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1 102483068 BPHSBXKFVTWSRF-LFVOPCPISA-N 427.888 2.489 30 40 IEEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OC 409211712 NZAPBURYGHNULZ-JQFNYASXSA-N 430.482 2.039 30 40 IEEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409349110 RHQBTLKLOPBBON-LLVKDONJSA-N 442.384 2.143 30 40 IEEB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1 3306808 OAAXVOJKADJMFM-UHFFFAOYSA-N 434.568 2.486 30 40 IEEB CCCN1C(=O)[C@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)c2ccccc21 9374080 OAXQWHICLPJRLM-BOAGOGTPSA-N 437.496 2.482 30 40 IEEB CC(=O)Nc1cccc(NC(=O)C[C@@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)c1 71284617 ZLJLCPSIXSXUOS-CBVHTYNASA-N 426.864 2.105 30 40 IEEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 85539573 HLQVODBTNRTSEF-FXENKHCOSA-N 446.506 2.096 30 40 IEEB C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccnn2C)C1 19289078 UJDVIFCQKICIDM-VWLOTQADSA-N 427.508 2.307 30 40 IEEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2cccc(O)c2)cc1 102884701 FQWWWTGZUZQDJN-NHFXJNLRSA-N 427.453 2.222 30 40 IEEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1 9427824 GHOONZZHYLTRQF-UHFFFAOYSA-N 440.441 2.400 30 40 IEEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1 59302490 RZVQSEXGLLSUFO-WOJGMQOQSA-N 428.308 2.500 30 40 IEEB N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 14246528 CCRYWWLMEDZVCQ-SFHVURJKSA-N 441.509 2.362 30 40 IEEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC(C)C 409365540 YFXRXTDXKYZGSC-UHFFFAOYSA-N 441.440 2.332 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccccn1 20677620 LNUHMZQFMUANRZ-LJQANCHMSA-N 436.468 2.057 30 40 IEEB N#C[C@@H](c1ccc(Br)cc1)N1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)CC1 95468666 VRMDVCJMQBSBDW-INIZCTEOSA-N 445.277 2.238 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1OC 102746414 HBZIAYRICOFCSG-YDJIHCHBSA-N 440.500 2.094 30 40 IEEB O=C(O)c1cc2ccccc2c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1O 1461828 LPIUTCXGSKIJID-WSDLNYQXSA-N 439.449 2.021 30 40 IEEB COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 9460823 VYPGRJMEHYBHPR-LJQANCHMSA-N 442.424 2.191 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(C)n1 13732423 LXKWVOXWYKDXLK-HXUWFJFHSA-N 440.475 2.143 30 40 IEEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 19368564 QLFDSRWNXKEOAX-OAQYLSRUSA-N 436.464 2.326 30 40 IEEB C=CCn1c(SCC(=O)N([C@H]2CCS(=O)(=O)C2)[C@H](C)CC)nc2ccccc2c1=O 9666158 XOSQPFZFVQJPSG-CVEARBPZSA-N 449.598 2.489 30 40 IEEB Cc1cccc(COC[C@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc(C#N)c2)C3)n1 306129673 IJFXYXBFEBJXJQ-LJQANCHMSA-N 425.510 2.108 30 40 IEEB O=S(=O)(N/N=C\c1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 34171920 RXDKVYZMLCDVMV-BMJUYKDLSA-N 442.522 2.311 30 40 IEEB CC1(C)Cc2cccc(OCCNC(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)c2O1 40133620 BPKOMFUJDXQJNN-UHFFFAOYSA-N 428.510 2.382 30 40 IEEB C=CCSc1nnc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)s1 222947978 NNOLOXMNNKWOCG-UHFFFAOYSA-N 442.544 2.340 30 40 IEEB CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 24192975 WZPQMIAYVFWQQL-RUZDIDTESA-N 449.507 2.356 30 40 IEEB CSCC[C@H](NS(=O)(=O)c1ccccc1)/C(O)=N/S(=O)(=O)c1ccccc1 79052217 LWUFPLBZFQHWKC-INIZCTEOSA-N 428.557 2.432 30 40 IEEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 102738671 VYVSYGUCFFQLNG-WOOAAIBNSA-N 444.557 2.242 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)cc1OC 102741021 LXTLCSAGVIJNRW-LFVOPCPISA-N 428.489 2.027 30 40 IEEB CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 254458877 XSFJVAJPIHIPKU-LODQKYFWSA-N 434.504 2.275 30 40 IEEB CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4683008 PGNUSCYOMSFGDE-TVWUHQBQSA-N 446.540 2.491 30 40 IEEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccccc1[N+](=O)[O-] 9427244 KCMGSEWCCJOALS-MRXNPFEDSA-N 445.457 2.470 30 40 IEEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@@H](C)CO)ccc2C1=O 12900476 ISDMRJLFXUEZDQ-RSZRJMOXSA-N 443.452 2.204 30 40 IEEB biogenic CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1 32905036 NVJAOGSTRWXMJN-GOSISDBHSA-N 444.557 2.422 30 40 IEEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1 102716140 HITKLSXATNTMCT-NHFXJNLRSA-N 438.480 2.465 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCC3(CC2)CN(c2ccc4c(c2)OCO4)C3=O)cc1 96202980 AGAXAODHKIZRBZ-UHFFFAOYSA-N 425.466 2.105 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccs1 102526260 IQNFDILSXQNFSS-GHNGSUTGSA-N 443.481 2.410 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102550445 KSSLBOCODHHZDI-SELCWUDQSA-N 430.388 2.165 30 40 IEEB N=C(N/N=C/c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 4017550 BFJZKGUURAWRPN-HGFPGGDJSA-N 440.437 2.037 30 40 IEEB N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc2c1CCCC2 103067538 KIOXOKUPQDBKEQ-KBPBESRZSA-N 429.498 2.155 30 40 IEEB C=CC(C)(C)[C@]12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)N[C@]31N(OC)c1ccccc12 33953697 JTJJJLSLKZFEPJ-BDVIMKIYSA-N 433.468 2.350 30 40 IEEB in-vitro COc1cccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 8901307 BMZAYSUMBLYOAK-MRJHHRETSA-N 437.496 2.234 30 40 IEEB COc1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 9580183 RFONJIXBOMSLBV-HFJCDAHVSA-N 432.523 2.376 30 40 IEEB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 9671858 YYNZTUITZBYOBE-UHFFFAOYSA-N 431.426 2.121 30 40 IEEB C=CCOc1ccc(C(=O)N2CCC[C@@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)cc1 12158897 WYUSIUPVNBZOQL-MRXNPFEDSA-N 441.513 2.112 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cccc(OC)c1)S(C)(=O)=O 220169659 VGTPKRFVYCKXSO-HNNXBMFYSA-N 431.514 2.404 30 40 IEEB CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3284388 KLXGLCWVVREJNA-UHFFFAOYSA-N 441.937 2.434 30 40 IEEB C=CCNc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)s1 11393343 JPTFVUMINHPKNK-UHFFFAOYSA-N 427.577 2.426 30 40 IEEB Cc1cc(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1C 16700328 PFMVEAOPOISSIW-ULRLVEHFSA-N 442.537 2.157 30 40 IEEB C=CCN1CCN(C(=O)CCn2cnnn2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015415 DKGYHYXNRUZTJN-HSZRJFAPSA-N 444.539 2.446 30 40 IEEB C#CCOc1ccc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@@H](C)C4)nc3C2)cc1OC 19497580 VJMUBPNLXFUPRA-IRXDYDNUSA-N 438.528 2.375 30 40 IEEB C=CCOc1ccccc1/C=c1/sc2nc(=O)c(Cc3ccc(OC)cc3)nn2c1=O 27021396 NGOODEGGXASQEI-XSFVSMFZSA-N 433.489 2.223 30 40 IEEB CSCC[C@@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O 9540240 WAEDPRVCOYLWBO-SFHVURJKSA-N 437.477 2.458 30 40 IEEB CNC(=O)c1cc(C(=O)CSc2nc(O)c(C#N)c(-c3ccc(OC)cc3)n2)cn1C 32815471 QHYXYOKMTBPMHR-UHFFFAOYSA-N 437.481 2.403 30 40 IEEB C#CCNC(=O)c1ccccc1NCC(=O)Nc1cccc(S(=O)(=O)N(CC)CC)c1 40149502 LGTTVEIFQIQXNY-UHFFFAOYSA-N 442.541 2.131 30 40 IEEB N#CCC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 195999721 RFTABJIVTIKRTN-UHFFFAOYSA-M 434.083 2.110 30 40 IEEB COc1cc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccccc1 66087616 VZONORFCTJTQEP-UHFFFAOYSA-N 443.463 2.341 30 40 IEEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 102010083 ZMAOUEHDBVEGOX-ORPRQENYSA-N 443.496 2.498 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1OC 102880754 SPZRAXXXIHUDLE-YDJIHCHBSA-N 442.468 2.051 30 40 IEEB COc1cccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)c1 102894916 UKNLCPFHLKURGV-LFVOPCPISA-N 442.424 2.034 30 40 IEEB N=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 3013168 UNDMBZIRTJDQMO-SBUZPKSBSA-N 441.425 2.217 30 40 IEEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 102736497 UWCFIGCVNQJRRU-WOOAAIBNSA-N 444.919 2.434 30 40 IEEB COc1ccccc1[C@H]1/C(=C(\O)c2ccco2)C(=O)C(=O)N1CCCN1CCOCC1 102859512 DTFNFPKFMPJLJM-NHFXJNLRSA-N 426.469 2.432 30 40 IEEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 408919216 UYRAFOGMMRAYLI-FCNPYSRZSA-N 432.230 2.450 30 40 IEEB CC1(C)Cc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCNCC3)c2CO1 9048288 GOWJZOZWKANCAB-UHFFFAOYSA-N 444.586 2.401 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 9448505 UFZNPJUDDKYVGL-CLOLTHTBSA-N 426.560 2.347 30 40 IEEB CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C#N)c(C)nn2-c2nc(C)cc(C)n2)cc1 14608430 LARBRTLHXVMHMF-UHFFFAOYSA-N 425.474 2.218 30 40 IEEB CCN(CC)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(O)c1 59514410 ZXUGLGZMXFKIHR-XQNSMLJCSA-N 440.552 2.306 30 40 IEEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 85539571 HLQVODBTNRTSEF-MSBDTBHYSA-N 446.506 2.096 30 40 IEEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1 102739835 WVNJQHOFJVFLTN-LFVOPCPISA-N 444.919 2.434 30 40 IEEB C[C@H](C(=O)Nc1sccc1C#N)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 8940402 KHEFVBDYJIZIOZ-CQSZACIVSA-N 436.534 2.482 30 40 IEEB O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 9450923 OYWBCXJSNRFLAO-APQWFKGBSA-N 436.536 2.321 30 40 IEEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc1 11916958 TZPQPZYHYQFRCB-LJQANCHMSA-N 441.436 2.061 30 40 IEEB COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)N1 71286898 FOSBZGYCFJNJCY-OWLNGIFZSA-N 449.389 2.401 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102891916 RHDCMFAMVLFTLG-SELCWUDQSA-N 430.388 2.165 30 40 IEEB N#Cc1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1 409387795 BNJWZVXLKOTGRK-UHFFFAOYSA-N 447.524 2.476 30 40 IEEB C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N(CCC#N)c2ccc(F)cc2)C1=O 31633105 CPCJRZKCKPULIE-NRFANRHFSA-N 439.403 2.448 30 40 IEEB COc1ccc(OC)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1 59514422 PAKHJNVCTCPGEM-PXLXIMEGSA-N 427.509 2.162 30 40 IEEB N#Cc1c2c(n(C[C@H]3CCCO3)c1NC(=O)Cn1cnc3cnccc3c1=O)CCCC2 96003394 HDPSYWJQKSPMCM-OAHLLOKOSA-N 432.484 2.161 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 100937443 IPIQRDFSBBIIRR-JOUJLLDFSA-N 430.935 2.192 30 40 IEEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)c1 102735860 YTJKWDBXXUPMNZ-NHFXJNLRSA-N 442.516 2.417 30 40 IEEB CCOc1cc(/C=N/n2c(S)nnc2CC)cc(Br)c1OCC(N)=O 408853122 LTNXGVUBPZFMDE-CNHKJKLMSA-N 428.312 2.037 30 40 IEEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 14671983 KDNTZJLTYXIADO-OAHLLOKOSA-N 431.286 2.412 30 40 IEEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 57063753 IJOKBTCBEZRHSW-KRWDZBQOSA-N 445.479 2.461 30 40 IEEB C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1 8739953 FGPLXMGYPPHNRR-UHFFFAOYSA-N 444.539 2.323 30 40 IEEB COc1cc(Cl)ccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21 9234380 LATCWRORISOGNE-VJCCAIGVSA-N 446.934 2.205 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F 13718579 CXMFWXVICQVHQD-HXUWFJFHSA-N 442.491 2.087 30 40 IEEB C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1 16008451 ZJHWRRZFQPGZMD-UHFFFAOYSA-N 440.572 2.398 30 40 IEEB C=C1C(=O)[C@@]23[C@@H](O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 100359311 GWDJUKOHZWNSBO-YKVAGJDDSA-N 434.529 2.179 30 40 IEEB O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 1626687 UNVGZMGBVIZMOB-DZGCQCFKSA-N 442.365 2.269 30 40 IEEB N#CC1(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)CCCC1 9112667 GOTSARIWBOGATA-UHFFFAOYSA-N 429.498 2.004 30 40 IEEB COCCn1/c(=N/C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9210134 CMJOIVBVLOKRPT-SZXQPVLSSA-N 443.463 2.225 30 40 IEEB COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1 13690528 YLFZKROVDUNUJW-LJQANCHMSA-N 440.500 2.343 30 40 IEEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccco1 102752348 GHMQEGOILWXBOC-SELCWUDQSA-N 425.441 2.098 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)[C@H]1CCCO1 105349299 RMOXPADIDZBKBE-QDSYXMFVSA-N 434.461 2.486 30 40 IEEB Cn1c(=O)c2c(nc(N/N=C/c3cccc(O)c3)n2Cc2ccccc2Cl)n(C)c1=O 9057690 GPRCRKHZUVYCHI-FOKLQQMPSA-N 438.875 2.287 30 40 IEEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(C[C@@H]4CCCO4)c3nc12 9184939 CIMGORAANATHHE-WTCKEEEWSA-N 440.463 2.144 30 40 IEEB COCCCNC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C 71889520 WAYUBRVCLJQCNK-UHFFFAOYSA-N 431.500 2.171 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)[C@H]1CCCO1 105350537 WJGSJRXISYOYFK-FXGRJCKZSA-N 445.360 2.230 30 40 IEEB CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 3882066 AKUJBENLRBOFTD-HRUDOODVSA-N 434.504 2.467 30 40 IEEB C[C@H](O)CN(/N=C/c1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21 9851459 LCRVXDFKPVPIEC-LOMXTUQMSA-N 438.303 2.321 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3C)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 100431432 VCFKDZZQTQOSSR-OAIJQJBHSA-N 435.524 2.329 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)c(OC)c1 102737111 MSLOUULXIIYXAJ-NHFXJNLRSA-N 425.485 2.472 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 11907297 WSTCUESNIBAYAD-RAKMVQGUSA-N 436.433 2.172 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3C)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 35314467 VCFKDZZQTQOSSR-ZJTKBAOVSA-N 435.524 2.329 30 40 IEEB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)C1 96126941 APAHUNSJKFSESO-IAGOWNOFSA-N 443.617 2.169 30 40 IEEB C=CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(S(N)(=O)=O)ccc21 100874751 LTYJWRIBOIHXSS-VZCXRCSSSA-N 431.495 2.064 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 100937636 VKIMBYGGLLRFME-IVHAYALXSA-N 434.898 2.335 30 40 IEEB NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1ccc(I)cc1 939951 YOVDHTLPDJHNQY-UHFFFAOYSA-N 444.232 2.244 30 40 IEEB N#Cc1c(CCCNC(=O)c2ccc(-n3ccnc3)nc2)nn(-c2ccc(F)cc2)c1N 25166112 AAWBYNKBJCZTCY-UHFFFAOYSA-N 430.447 2.409 30 40 IEEB N#Cc1nc(-c2ccco2)oc1N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 26820616 ZUQMEUGWXPNWKO-UHFFFAOYSA-N 429.414 2.225 30 40 IEEB COc1cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)ccc1OC(C)=O 408720620 AJKHIYKMKSRXOQ-YVNNLAQVSA-N 437.391 2.119 30 40 IEEB C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCCC)[C@]12C(=O)N(C)c1ccccc12 2363383 DRTCLMXIZUIJDT-HSZRJFAPSA-N 426.469 2.448 30 40 IEEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)s1 225504504 JKKISTLAPWRWIU-CYBMUJFWSA-N 426.545 2.290 30 40 IEEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1[C@H]1CCS(=O)(=O)C1 12899077 LTCYFTUXYLPOES-HIFRSBDPSA-N 431.543 2.357 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(F)cc1 8836224 ONFWRAKJUXXFLK-NHFXJNLRSA-N 425.460 2.365 30 40 IEEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@H]1CCS(=O)(=O)C1 12761863 NACFNLMHPRGTRK-ZFWWWQNUSA-N 431.543 2.357 30 40 IEEB CCn1c(=O)/c(=C/c2ccc(N(C)C)cc2)s/c1=C(\C#N)C(=O)Nc1ccc(C)cc1 13208448 SNSXJZSFCVMENQ-MYQHPHAUSA-N 432.549 2.446 30 40 IEEB CN1CCN(C[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)c2ccccc2)CC1 95455041 QFCADELXHHLMNN-HXUWFJFHSA-N 425.920 2.255 30 40 IEEB COCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12 2247768 XDYNVDKNWDUGTQ-VULFUBBASA-N 431.500 2.491 30 40 IEEB C=CCN1C(=O)NC(=O)/C(=C2\C[C@H](c3ccc4c(c3)OCO4)N(c3ccccc3)N2)C1=O 9446544 KRSGXIFCLIMEBA-XUMLYMLNSA-N 432.436 2.390 30 40 IEEB COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316260 UAAJFDRVYVETRU-VQQBODKTSA-N 446.934 2.205 30 40 IEEB O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 8974450 HLQVODBTNRTSEF-RIFXBLHOSA-N 446.506 2.096 30 40 IEEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(Br)c(O)c(OC)c1 9559961 NXSISCUBSDSTEL-UYNUJQBQSA-N 438.274 2.419 30 40 IEEB CC(=O)c1ccc(N2CCN(C(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)CC2)cc1 40129385 WLGLNFAVGQIPHO-UHFFFAOYSA-N 425.510 2.024 30 40 IEEB CCCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 58209302 OZLOLILGISDPOB-SJLPKXTDSA-N 434.562 2.036 30 40 IEEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1 409292900 GBGYGQHEHGSJSG-UHFFFAOYSA-N 429.274 2.468 30 40 IEEB C[C@H](C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)(C)C2)n1cnc(C#N)n1 543650604 DJKMBKMVLPFVDJ-CYBMUJFWSA-N 442.545 2.398 30 40 IEEB COc1cccc(CNC(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 2688788 AHEAADBKVPQYCV-QZTJIDSGSA-N 431.539 2.115 30 40 IEEB CN(C)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 9140342 KBHPPIQJGJIOIR-XSFVSMFZSA-N 433.490 2.128 30 40 IEEB N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)sc2c1CCCCC2 13134226 NUCGURZPRZYDBF-HUUCEWRRSA-N 441.509 2.322 30 40 IEEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 13483069 XYVVKMQJERFTOD-OYYNGEPBSA-N 429.469 2.195 30 40 IEEB COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 13635493 KUGUJRMVDRFOKL-BSJFBBQISA-N 440.587 2.389 30 40 IEEB C=CCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C[C@]32NC(=O)c3ccc(OC)cc3O2)CC1 100181484 KTYJITJFVPFIDJ-SKYHNFRHSA-N 425.529 2.280 30 40 IEEB N#Cc1cccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 9476982 IICOVQFTLOGMGX-UHFFFAOYSA-N 441.447 2.479 30 40 IEEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1 101288261 LMINHNQJGXSZNW-MOBKVPTQSA-N 449.507 2.400 30 40 IEEB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 12809431 FVOTXCOVCOYTTD-HXUWFJFHSA-N 426.454 2.202 30 40 IEEB N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(Cl)c1 12885923 TXLPUXBQSWEMAD-UHFFFAOYSA-N 437.880 2.263 30 40 IEEB Cc1[nH]c(=O)nc(SCC(=O)Nc2ccccc2I)c1C#N 32776410 JLKUKGFYNLRWFB-UHFFFAOYSA-N 426.239 2.285 30 40 IEEB C=CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(S(N)(=O)=O)ccc21 100874665 ISQIVAQFAHFEMO-VZCXRCSSSA-N 433.511 2.295 30 40 IEEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 102751775 ZETOWEXRFHRACD-NHFXJNLRSA-N 442.491 2.310 30 40 IEEB C=CCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC)cc1OC 20206773 MONHVRNMZWKNRE-DTPIYVASSA-N 434.499 2.271 30 40 IEEB C=CCNC(=O)CN1CCN(CC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)CC1 27559790 VZJMZRCUWQJZQY-UHFFFAOYSA-N 449.555 2.106 30 40 IEEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 85539580 OHRGGHIRDVXVKE-XJGHBGDUSA-N 448.497 2.399 30 40 IEEB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2C#N)c1 9807203 MHTUWPXHYPQGIP-SFHVURJKSA-N 440.525 2.083 30 40 IEEB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1sccc1C#N 21603951 SFJOEGKGTHYKJR-CJNGLKHVSA-N 435.527 2.493 30 40 IEEB C=CCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(S(N)(=O)=O)ccc21 100874727 JKENLVVQCPXFRX-XDOYNYLZSA-N 441.490 2.384 30 40 IEEB C=CCSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)s1 223221317 PAXIBRDUFVSFJM-UHFFFAOYSA-N 431.540 2.207 30 40 IEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1 8741038 QYCLTJYZTXBGQR-NRFANRHFSA-N 437.496 2.391 30 40 IEEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 26080187 NKJIDKJMLIBNCM-SFHVURJKSA-N 425.510 2.089 30 40 IEEB CC(C)C[C@@H](C(=O)OCC(=O)NC1(C#N)CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 96503679 YWYARSAMBINDBC-KSZLIROESA-N 429.517 2.238 30 40 IEEB CCOC(=O)C[C@@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc(OC)cc1 98087228 ZTLZEBKMDNWGMV-QGZVFWFLSA-N 439.497 2.319 30 40 IEEB COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O 58279958 BFEXWBYZAUUZKQ-UUOWRZLLSA-N 435.480 2.285 30 40 IEEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)c1 102751799 FJDLDDGPYCZDBQ-YDJIHCHBSA-N 442.516 2.037 30 40 IEEB CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@]2(O)C1 118913466 ZHKLYQHCORJNSY-KMVKGXBRSA-N 446.540 2.469 30 40 IEEB NC(=O)COc1ccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)cc1 409202427 QMZQCGOOYAOTAR-MYYYXRDXSA-N 446.515 2.338 30 40 IEEB CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CC)CC2)SC1=S 2255905 IWLPHXNGRGBGJQ-ATVHPVEESA-N 445.614 2.319 30 40 IEEB C=CCN1C(=O)[C@@]2(C(C(=O)OC(C)(C)C)=C(C)OC(N)=C2C(=O)OC)c2ccccc21 2260024 HTPHQNKNJDJHME-HSZRJFAPSA-N 426.469 2.446 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38754774 OKDLSHARHDXCSA-SFHVURJKSA-N 449.916 2.422 30 40 IEEB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCOC[C@H]2C#N)c1 78899360 XNVBYSDGHGMZFF-MRXNPFEDSA-N 429.498 2.193 30 40 IEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 100237590 BJUZHLVXPFXLHR-YJEUBPTNSA-N 432.230 2.450 30 40 IEEB COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1OC 408864460 VZUKIMZYLLDXKY-GIJQJNRQSA-N 445.291 2.493 30 40 IEEB Cc1ccc(S(=O)(=O)N/N=C\C(Br)=C(\Br)C(=O)O)cc1 5493426 MWDQHNYDQHYRKE-ZPLQSWHESA-N 426.086 2.345 30 40 IEEB C=CCNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)s1 11393838 KACSPPJJCYOSCO-UHFFFAOYSA-N 443.576 2.126 30 40 IEEB C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccccc2OC)c2nccn2C)cc1 32905111 DMYBGVZDUOTMJQ-FQEVSTJZSA-N 440.525 2.412 30 40 IEEB COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)Nc3cccc(SC)c3)N2)cc1OC 71282241 GYSUUWZQJCJINA-LTNVFZTJSA-N 441.513 2.232 30 40 IEEB N#Cc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1 71328409 RHNNOHZHLWKZHR-UHFFFAOYSA-N 444.407 2.302 30 40 IEEB C=CCN(c1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1)S(C)(=O)=O 224722653 KWKKJXSJWSBQGU-UHFFFAOYSA-N 443.569 2.401 30 40 IEEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)NC2CC2)c1 3552597 FUAKAIKYQXXCSK-UHFFFAOYSA-N 448.504 2.448 30 40 IEEB CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCCOC)CC1 4326557 AWLYQSFQMMAEBO-INIZCTEOSA-N 426.473 2.206 30 40 IEEB CN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 8995896 DLSFOPHBFKHDCH-DBWZVEGISA-N 445.566 2.433 30 40 IEEB C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc1 14227092 YEOJVEGESZABCR-HXUWFJFHSA-N 441.509 2.146 30 40 IEEB COc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 95543849 UJLKFFCRCPIVFG-XJUSPUEMSA-N 432.523 2.376 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 13718598 NLUQICGPXCWECC-LJQANCHMSA-N 444.557 2.399 30 40 IEEB CC(C)S(=O)(=O)c1ccc(CC(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1 90730886 UKMKRZVSKAJAHU-UHFFFAOYSA-N 429.494 2.339 30 40 IEEB C=CCSc1nnc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)s1 225574712 QAHLDEBWZYYXKL-UHFFFAOYSA-N 444.560 2.238 30 40 IEEB C=CCn1c(SCC2=C(C(=O)OCC)CNC(=O)N2)nnc1-c1ccc(OC)cc1 21337171 IWDKRTOXWBQTHU-UHFFFAOYSA-N 429.502 2.362 30 40 IEEB CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 32745462 UMPZBTUHLZBVIT-UHFFFAOYSA-N 439.468 2.117 30 40 IEEB CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N(C)C)cc2)CC1 35128464 VBJPZHQSZMIYPU-RCCKNPSSSA-N 446.533 2.043 30 40 IEEB COC(=O)C(=O)N[C@@H](n1nnc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)F 101673072 MQWIHJGWZLDZND-NSHDSACASA-N 434.243 2.390 30 40 IEEB CCOC(=O)[C@](C#N)(CN1CCCCC1)C[C@](C#N)(CN1CCCCC1)C(=O)OCC 4778106 XKQGEXLNTGCZQY-ZRZAMGCNSA-N 432.565 2.494 30 40 IEEB COc1ccccc1N1/C(=N/C(=O)c2ccc3c(c2)OCO3)S[C@@H]2CS(=O)(=O)C[C@@H]21 9422780 VKCVQDZGGGLNHL-LIJJDDRGSA-N 446.506 2.339 30 40 IEEB Cc1nnc(N2CCN(c3nn4c(=O)cc(-c5ccccc5)nc4s3)CC2)c(C#N)c1C 58178797 ZARXPMMFWDHISJ-UHFFFAOYSA-N 444.524 2.423 30 40 IEEB COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(=O)O)cc1)C1=C(N2)c2ccccc2C1=O 3646355 IMDDNNHYGVSKBQ-INIZCTEOSA-N 445.431 2.046 30 40 IEEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 9014717 GERHWCJSZRVCRO-UYTDBDHRSA-N 427.325 2.009 30 40 IEEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(OC)c(OC)c1 9556731 FYTVLKXIRDHQFJ-VAWZGJIGSA-N 432.469 2.202 30 40 IEEB C=CCOc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1OC 13108945 GUEPKIMCOIPLKD-UHFFFAOYSA-N 444.509 2.463 30 40 IEEB C=CCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(N)(=O)=O)ccc21 100874616 XDAWZNZPMOXTTI-VZCXRCSSSA-N 433.511 2.295 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 100937634 VKIMBYGGLLRFME-IEFMBFDVSA-N 434.898 2.335 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccncc1 102882606 ZWTSGWGUBRXJQX-YDJIHCHBSA-N 425.460 2.365 30 40 IEEB COCc1c(Br)c(C)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1C#N 409367484 BIDDQFIMXPBYHE-UHFFFAOYSA-N 434.246 2.305 30 40 IEEB Cc1nc(N2CCOCC2)sc1-c1nnc(N2CCC(C#N)CC2)n1C[C@@H]1CCOC1 549600049 ONROTWZKAQDFLN-KRWDZBQOSA-N 443.577 2.323 30 40 IEEB COCc1cc(C)n(CC(=O)Nc2ccc(I)cc2)c(=O)c1C#N 409372770 QHCSYYVKFZXFEG-UHFFFAOYSA-N 437.237 2.418 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)c1ccc2c(c1)OCO2 8990848 OXCLQDOIDOJOCU-AHRHJZQMSA-N 434.470 2.470 30 40 IEEB O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 8996035 VKIMBYGGLLRFME-NDALVIQVSA-N 434.898 2.335 30 40 IEEB CCCCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C 12551621 WZMXYCQBNRWPJC-KEBDBYFISA-N 449.309 2.441 30 40 IEEB C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(N)cc1 16769893 JEEVRNDBNBWZDJ-UHFFFAOYSA-N 444.542 2.092 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(F)cc1 102707419 ZQGMLLVMRUONCE-NHFXJNLRSA-N 425.460 2.365 30 40 IEEB C=CC[C@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1[C@H]1C(/C=C/C)=C[C@@]2(OC)C(=O)C1(OC)OC 153840535 JSAXPXNTZVWWDV-QBSOYJBMSA-N 448.512 2.357 30 40 IEEB biogenic,in-vitro Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1C 16145532 HLPZDTCIRVHYCK-UHFFFAOYSA-N 430.530 2.302 30 40 IEEB C[C@@H](Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409358067 KCDIYOZHVWVTLM-SECBINFHSA-N 432.776 2.398 30 40 IEEB O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 9128896 IMIXBZXDLDWLCQ-ORQRPPJRSA-N 430.935 2.192 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccncc1 408537675 WPKUHENQMITWQH-ZDUSSCGKSA-N 434.193 2.288 30 40 IEEB COC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409402445 FGELJAJMQQIXPE-MWDDYTRKSA-N 433.258 2.142 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 9510667 AKMAJOSUUWJUBO-DBWZVEGISA-N 446.550 2.371 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)[C@@H]1CCCO1 9581044 WJGSJRXISYOYFK-MIXPVSJYSA-N 445.360 2.230 30 40 IEEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 101317921 YZWCKPQXDRTWHX-MSBDTBHYSA-N 430.507 2.259 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 245229950 ISEBNPVAKKZAKL-ZJTKBAOVSA-N 441.572 2.221 30 40 IEEB C#Cc1cccc(NCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 12607654 UMGZITLOOBRWTL-UHFFFAOYSA-N 445.523 2.250 30 40 IEEB CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC(C)(C)N1 12933214 JJUXVRSNACIDPC-UHFFFAOYSA-N 432.590 2.384 30 40 IEEB C[C@@H]1[C@@H](NC(=O)c2cncnc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@@H]12 20467258 LASZHOMWXMJRPL-ILRDCQBQSA-N 441.576 2.406 30 40 IEEB biogenic,in-vitro COc1ccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)cc1OC 102753042 CECOLDDMQOYYJH-YDJIHCHBSA-N 442.516 2.417 30 40 IEEB CC(C)c1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 20647401 SSWVLEDZHCBNAN-UHFFFAOYSA-N 439.560 2.199 30 40 IEEB O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1 102710346 ULXRTPPRKWAGNZ-ACOYQDLFSA-N 432.885 2.344 30 40 IEEB Cc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101312183 HWCIOUZDWTUTJA-SHAAHDTPSA-N 439.559 2.121 30 40 IEEB CC(=O)N1CC[C@@H]2[C@@H](C1)C(=Nc1ccc(-c3cnn(C)c3)cc1F)NN2[C@H]1CCOC1 725236976 SLSBVDFGZBSEDR-WAOWUJCRSA-N 426.496 2.102 30 40 IEEB COCCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2257932 RRUKQPBGKSZXRN-LGJNPRDNSA-N 448.483 2.442 30 40 IEEB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1 8707208 LIAVYICWVWDINJ-XMMPIXPASA-N 447.495 2.446 30 40 IEEB O=C(O)CCCNC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O 8790033 GNDVNOHAIYLOQR-OCKHKDLRSA-N 425.393 2.391 30 40 IEEB biogenic C#CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 22761692 BMTNKDVKEFRTNH-UHFFFAOYSA-N 435.908 2.353 30 40 IEEB Cc1cccc(CCNC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 9860364 CZANLUOXKZPDEB-OALUTQOASA-N 429.567 2.457 30 40 IEEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1 17251522 CEMKKXYPSZJDSX-IBGZPJMESA-N 444.509 2.162 30 40 IEEB CN(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101299976 DLSFOPHBFKHDCH-YTCPRFGJSA-N 445.566 2.433 30 40 IEEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C 101313236 VYISHGSMMNOYHR-USHDUVECSA-N 447.376 2.314 30 40 IEEB Cc1nc(N2CCN(C(=O)C(=O)NCCc3ccccc3)CC2)c(C#N)c2c1CCCC2 13629421 MDIVPDUBPQASDW-UHFFFAOYSA-N 431.540 2.148 30 40 IEEB COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21 15894513 KTIFXPMXSGDWAX-ISXLYWAISA-N 430.935 2.129 30 40 IEEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O 409139023 LIFPGLLVZKUNHX-NTUHNPAUSA-N 439.262 2.478 30 40 IEEB CC(C)S(=O)(=O)c1ccc(CC(=O)N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)cc1 1889184624 NBKODTDHPIMKAY-WOJBJXKFSA-N 438.553 2.273 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1 59327228 PIMFYKHZEJXIFE-HKOYGPOVSA-N 445.545 2.451 30 40 IEEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1 101288094 COJZTGBEKIEWQX-MOBKVPTQSA-N 449.507 2.400 30 40 IEEB N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)sc2c1CCCCC2 102377547 NUCGURZPRZYDBF-GJZGRUSLSA-N 441.509 2.322 30 40 IEEB COc1ccccc1[C@H]1/C(=C(\O)c2ccncc2)C(=O)C(=O)N1CCCN1CCOCC1 102543776 VEYXOCNRPUAVSS-MRJHHRETSA-N 437.496 2.234 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1 102690122 WPEHRIYYUULCFZ-JBCNATCCSA-N 437.496 2.234 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(Cl)cc1 102714120 FTLAPWGSXZKGEK-WOOAAIBNSA-N 427.888 2.489 30 40 IEEB CO[C@]12[C@@H](O)C[C@@]3(C)[C@@H](CC[C@@]3(O)C(=O)COC(C)=O)[C@@H]1CCC1=CC(=O)CC[C@@]12C 11612676 ZFYLDNFHXRPUCP-KUDOVOOCSA-N 434.529 2.121 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NCCCOC2CCCCC2)CC1 27362133 RPQHCUVPUJOMNX-UHFFFAOYSA-N 434.562 2.314 30 40 IEEB Cc1ccc(S(N)(=O)=O)c(C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)c1 89611968 IRGNWQLLTHCINN-UHFFFAOYSA-N 435.889 2.400 30 40 IEEB CCOC(=O)/C(C(=O)c1ccccc1)=C(N)/N=C(\N)Nc1nc(C)c2cc(OC)ccc2n1 100130418 YMYPMFGCIALMTL-CZIZESTLSA-N 448.483 2.290 30 40 IEEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1 102931944 XQYXANHVZBFSPN-JBCNATCCSA-N 437.496 2.234 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1 102556809 PKDICXNFWSMQGB-WOOAAIBNSA-N 442.424 2.034 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 8974707 RMOXPADIDZBKBE-QSNOUOESSA-N 434.461 2.486 30 40 IEEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 13691360 PQJDRDOSMHZRMK-FQEVSTJZSA-N 441.459 2.140 30 40 IEEB COc1ccccc1N1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 15894514 UPFYHTYAMDTRLR-XANXLALBSA-N 432.523 2.376 30 40 IEEB C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 95459269 VGRHDEWUPJAWOQ-HZPDHXFCSA-N 435.546 2.329 30 40 IEEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(Br)c1 9489366 QXRCBTJNRHMFDZ-OAHLLOKOSA-N 446.301 2.407 30 40 IEEB C=CCNc1nc(C(=O)OCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cs1 9882843 MFPWWZQCHJYMQL-HNNXBMFYSA-N 441.575 2.246 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(O)nc3ccc(F)cc23)CC1 609966187 NQKJBDOYUMJRGG-UHFFFAOYSA-N 440.456 2.098 30 40 IEEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1C 4039387 WWGCOWUUSPGSLG-LJQANCHMSA-N 440.500 2.343 30 40 IEEB CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)ccc1Cl 12892816 MCVNCLMIOUWOLA-UHFFFAOYSA-N 446.960 2.420 30 40 IEEB CC(C)(C)NC(=O)CCN(/N=C/c1cccc(O)c1)C1=NS(=O)(=O)c2ccccc21 9905648 YFFWFJNJESRGKG-HYARGMPZSA-N 428.514 2.482 30 40 IEEB CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 263591372 YNDXUCZADRHECN-SKGSCGBUSA-N 434.504 2.419 30 40 IEEB N#Cc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1 9746669 BDFMMWBKHPCKAQ-MRXNPFEDSA-N 446.554 2.308 30 40 IEEB CC(=O)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409409915 XTQXUKYZRZOBNM-LWWSYDQCSA-N 448.229 2.424 30 40 IEEB COc1ccc(/C=C2\Oc3cc(OCC(=O)NCCC(=O)O)ccc3C2=O)cc1OC 8995628 BTQLMXTYDJKMAL-GRSHGNNSSA-N 427.409 2.290 30 40 IEEB biogenic O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 13591172 IMIXBZXDLDWLCQ-BAEHRGANSA-N 430.935 2.192 30 40 IEEB COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1OC)C1=C(N2)c2ccccc2C1=O 18219683 ZZGVTNYGVISCGO-KRWDZBQOSA-N 431.448 2.357 30 40 IEEB COc1cc(OC)c(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310145 KTQVUMHQQVFYFY-XJMNHYTNSA-N 430.935 2.369 30 40 IEEB CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC 409362315 UCCWASISFCUYBR-ZDUSSCGKSA-N 441.440 2.332 30 40 IEEB CS(=O)(=O)CC[C@H](N/C=C1\C(=O)Oc2ccccc2C1=O)c1nc(C2CCCC2)no1 1547212321 BUGQEEXWBDNUQR-IRVMHKCDSA-N 445.497 2.478 30 40 IEEB COc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c(OC)c1OC 18201227 YPPDDFHVWYOIDX-CQSZACIVSA-N 433.420 2.254 30 40 IEEB CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OCC#N 96193327 RNIRUKAHGRCETF-PDGQHHTCSA-N 440.481 2.441 30 40 IEEB Cc1ccc(N2C(=O)[C@H](/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)NC2=S)cc1 408763733 UMDMJKWWCLBPCU-JFPGXGMNSA-N 442.413 2.273 30 40 IEEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)O 409401671 BRROZPILDMUZIJ-KUDNYVPYSA-N 449.257 2.062 30 40 IEEB CC1=CCC(C)(C)C=CC[C@]2(C)O[C@H]3O[C@@]4(C(=O)O)O[C@@](C[C@@H]2C[C@@H]1O)(C3=O)[C@@]1(C)O[C@H]41 1772591139 INBKHVOJSUKTRK-DNAHAZPJSA-N 448.512 2.488 30 40 IEEB COCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 31936861 HJFFZGUYMUWPSQ-NHFJDJAPSA-N 428.452 2.002 30 40 IEEB CSCC[C@@H](NS(=O)(=O)c1ccccc1)/C(O)=N/S(=O)(=O)c1ccccc1 79052223 LWUFPLBZFQHWKC-MRXNPFEDSA-N 428.557 2.432 30 40 IEEB C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccoc1C 21925207 LXQIBVRAWUHWHZ-UHFFFAOYSA-N 433.515 2.411 30 40 IEEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409406925 RRUFRMMYJXCYBJ-KMNSEVKQSA-N 432.860 2.430 30 40 IEEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1 8666056 YBMABPQXZVNTTH-OAQYLSRUSA-N 437.496 2.391 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)c1ccc2c(c1)OCO2 9486232 XMYMFOZSIAVORK-RIFXBLHOSA-N 430.507 2.326 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c1C 102859843 GKYVWSTVHQVPLG-BDBAMQCISA-N 429.473 2.385 30 40 IEEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC)C2=O)cc1OC 409171733 GCDOQYMVXFVKCU-XYOKQWHBSA-N 426.210 2.224 30 40 IEEB Cc1c(NC(=S)N/N=C\c2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C 9446105 FRJRBJBDBBYDHS-JAIQZWGSSA-N 426.458 2.419 30 40 IEEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1O 408863837 UWLVJTRIXZOAIO-LZYBPNLTSA-N 430.236 2.384 30 40 IEEB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccc(C#N)cc1 8751069 OORUQCLCTCPJHJ-GFCCVEGCSA-N 437.424 2.075 30 40 IEEB CCOc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)ccc1O[C@@H](C)C(=O)N(C)C 13113217 UKHIOBAGNHBUAP-KOUDTOEKSA-N 434.518 2.034 30 40 IEEB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)/N=C2/NCCS2)n1C 13568108 YPCKFZCSAKRPQR-SNVBAGLBSA-N 438.966 2.271 30 40 IEEB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)C1 96126940 APAHUNSJKFSESO-IRXDYDNUSA-N 443.617 2.169 30 40 IEEB COc1cccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 102670893 YZHLEDGTSBGAOD-QZDOXPCSSA-N 446.550 2.371 30 40 IEEB COCCn1/c(=N\C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919235 CMJOIVBVLOKRPT-MEFGMAGPSA-N 443.463 2.225 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccncc1 408537672 WPKUHENQMITWQH-CYBMUJFWSA-N 434.193 2.288 30 40 IEEB C#CCn1/c(=N\C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc3c(cc21)OCO3 12311179 GLQMDDXXYSNXSC-QURGRASLSA-N 442.518 2.497 30 40 IEEB CC(=O)c1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)oc1C 26943452 SDXYLZDHBWYXBB-UHFFFAOYSA-N 429.498 2.128 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1 102690119 WPEHRIYYUULCFZ-MRJHHRETSA-N 437.496 2.234 30 40 IEEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccc(O)c2)cc1 102884702 FQWWWTGZUZQDJN-YDJIHCHBSA-N 427.453 2.222 30 40 IEEB Clc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1Cl 8872343 GBBHGGGGKYSGAY-CIAFOILYSA-N 438.319 2.298 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)c(C)n1 13732426 LXKWVOXWYKDXLK-FQEVSTJZSA-N 440.475 2.143 30 40 IEEB C=CCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc21 13776315 OBVTWLLDFGSCHA-UHFFFAOYSA-N 429.480 2.296 30 40 IEEB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccc(NC(=O)C2CC2)cc1 23103105 AXEWDRDBIXTPNT-OAHLLOKOSA-N 440.525 2.405 30 40 IEEB C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1\SC(=S)N(C)C1=O 100702242 SVBXELVKEPIHII-IDLVQZBLSA-N 425.626 2.080 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccco1 102498253 UHOHETUAPRQXIK-LFVOPCPISA-N 441.440 2.332 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c(OC)c1 102746095 XJIBWJJCYQBYAE-YDJIHCHBSA-N 442.468 2.051 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c1C 102877701 XIBWHNFFLBYBGX-PQMNFKMDSA-N 431.514 2.463 30 40 IEEB C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21 2366988 JGIKIMREPVGMJT-HNENSFHCSA-N 446.488 2.286 30 40 IEEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(\C)Cl)cc1OC 8816610 YIGNKAHPQQXKBV-KXOILSGTSA-N 432.868 2.029 30 40 IEEB COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)CO)ccc3C2=O)cc(OC)c1OC 12901207 JBNWJKQQRJXENN-CZVDMKNNSA-N 443.452 2.204 30 40 IEEB biogenic CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC#N 59139800 PBVTWKCEHUNRBB-UHFFFAOYSA-N 438.303 2.349 30 40 IEEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 5220290 ZQIFJVLALMSVMO-ZMOGYAJESA-N 433.428 2.216 30 40 IEEB COc1nc(N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc(N2CCOCC2)n1 8691408 AAMYPSGMIHVGNJ-UDWIEESQSA-N 425.405 2.331 30 40 IEEB C=CCn1c(=O)c2c(nc3n(CCc4ccc(OC)c(OC)c4)c(C)c(C)n23)n(C)c1=O 9124486 LAVQHFLPLIAVLD-UHFFFAOYSA-N 437.500 2.212 30 40 IEEB C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCC(=O)O)C1=O 13427246 XOEKQMYQRMRSCF-RAXLEYEMSA-N 430.511 2.277 30 40 IEEB Cc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)n(C[C@H]2CCCO2)c1C 35362500 FJEJMOAGUVKPLP-CTNGQTDRSA-N 435.528 2.006 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 95116734 DYYCHIKWQGTUOP-HXUWFJFHSA-N 442.491 2.466 30 40 IEEB N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)sc2c1CCCCC2 97569683 NUCGURZPRZYDBF-GASCZTMLSA-N 441.509 2.322 30 40 IEEB O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCN([C@@H]2OC(=O)c3ccccc32)CC1 100429843 GVCULQOOIRDWHS-FZYLFJGDSA-N 449.507 2.256 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 9243846 WNRYBUBAUKUIEA-YEOQKDGKSA-N 437.326 2.460 30 40 IEEB C[C@@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)N1CCOCC1 19079809 SURPQOVCDSMFBR-FQEVSTJZSA-N 438.572 2.209 30 40 IEEB COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 20029252 PDVBAHUICDNXET-GOSISDBHSA-N 430.457 2.445 30 40 IEEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409354523 GYUNORZYRHORBU-GFCCVEGCSA-N 426.385 2.223 30 40 IEEB COCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)cc2C1=O 9700743 QGSQZDMJUXWIJT-CQSZACIVSA-N 435.436 2.375 30 40 IEEB COCC/N=C(/S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 13637357 QXCXXQQJEPRBCG-UHFFFAOYSA-N 442.607 2.042 30 40 IEEB COCCn1/c(=N\C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919558 IDNOOSXEOROUOU-MEFGMAGPSA-N 443.463 2.225 30 40 IEEB Cc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)o1 8464085 MENAMCGIAKXJGD-HVESIFNPSA-N 431.514 2.415 30 40 IEEB CCOCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222343 ZKLVVCCTCLUYDA-SGWCAAJKSA-N 442.479 2.392 30 40 IEEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1 13735306 VZJOTNGNSRHIMA-HXUWFJFHSA-N 440.500 2.251 30 40 IEEB O=C1c2ccc(/C(O)=N/S(=O)(=O)c3cccnc3Cl)cc2C(=O)N1C[C@H]1CCCO1 58161951 ALSSPXKYKGQBPW-GFCCVEGCSA-N 449.872 2.204 30 40 IEEB C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@@]12C(=O)Nc1ccc(Br)cc12 8767543 VDURBAZJARKANE-LJQANCHMSA-N 449.257 2.016 30 40 IEEB N#Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 9508174 KNQGKYGQSQRZDV-UHFFFAOYSA-N 439.449 2.425 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(C)n1 13722907 IFKHNYYGODINCA-OAQYLSRUSA-N 436.512 2.394 30 40 IEEB CCOCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3ccccc3nc21 9210640 FMVQGPDWPUDQMB-NHFJDJAPSA-N 428.452 2.084 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 9510666 AKMAJOSUUWJUBO-ZSBAHVMLSA-N 446.550 2.371 30 40 IEEB CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12992308 XQSGIUGPGFIYRD-LJQANCHMSA-N 428.558 2.472 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1 24147678 MSWCRLNLNLQQRU-RUZDIDTESA-N 449.507 2.356 30 40 IEEB O=S(=O)(N=C1NCN(CCc2cccs2)CN1)c1ccc(Br)cc1 30874646 MLIZUFMREIVCHL-UHFFFAOYSA-N 429.365 2.208 30 40 IEEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 102890272 QHXDWCUTRDCIPI-IBOXJLQUSA-N 427.325 2.009 30 40 IEEB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1 408766351 CGCAVSZUSWNWBY-CIAFOILYSA-N 433.511 2.465 30 40 IEEB CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12992310 XQSGIUGPGFIYRD-IBGZPJMESA-N 428.558 2.472 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 33939816 ISEBNPVAKKZAKL-JFHULYJISA-N 441.572 2.221 30 40 IEEB COC(=O)/C(=N\NC(C)(C)C)[C@H](C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl 102958518 DNMHDDPDFHRGTO-CJVAQADSSA-N 446.287 2.207 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1/C=N\Cc1ccccn1 408532485 IGTYHNBYCCVXTA-SAGYFLTASA-N 448.220 2.156 30 40 IEEB CCn1c(SCC(=O)/N=C2/NCCS2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9263911 OGCPZTJRLDKYNM-LLVKDONJSA-N 436.538 2.239 30 40 IEEB CN1CCN(c2nc(N/N=C/c3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 21964849 FNMQBSMEERWBNR-HYARGMPZSA-N 449.475 2.427 30 40 IEEB COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1 12437112 YAUKQBTUZFRWLF-ZMOGYAJESA-N 432.484 2.245 30 40 IEEB N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 36387034 VARIIUVZFUNXGB-UHFFFAOYSA-N 430.555 2.053 30 40 IEEB C=CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(S(N)(=O)=O)ccc21 100874772 OHMZCYPPHCWELT-VZCXRCSSSA-N 431.495 2.049 30 40 IEEB CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)O[C@@H]1CC(=O)C(C(C)=O)=C(O)[C@]21C 1563325 CFUOSEIBRPBZQW-PEBXRYMYSA-N 430.409 2.441 30 40 IEEB Cc1cc(/C=N/NC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1cccc2ccccc12 20507320 ZAWBPETZNACRKX-CRDVGCOJSA-N 443.511 2.349 30 40 IEEB CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)C=O)O1 1570001131 RMBAHNFRPVNIHT-RUSRKCQRSA-N 432.488 2.481 30 40 IEEB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1 9439714 WLYSXZHVIGJHGK-UHFFFAOYSA-N 429.498 2.106 30 40 IEEB CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)CC1 9579795 YTEOLNYBQLLEBJ-KRWDZBQOSA-N 444.495 2.034 30 40 IEEB Cc1c(CCN2CCN(C)CC2)c(N2CCN(C)CC2)n2c(nc3ccccc32)c1C#N 36646025 MTBJAWOAGMUOQW-UHFFFAOYSA-N 431.588 2.209 30 40 IEEB COc1cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)cc(OC)c1OC 408721680 WXQXVXXQTYPZHV-YVNNLAQVSA-N 439.407 2.211 30 40 IEEB COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1OC)C1=C(N2)c2ccccc2C1=O 18219681 ZZGVTNYGVISCGO-QGZVFWFLSA-N 431.448 2.357 30 40 IEEB C=CCN1C(=O)[C@]2(C(C(=O)OC(C)(C)C)=C(C)OC(N)=C2C(=O)OC)c2ccccc21 9695314 HTPHQNKNJDJHME-QHCPKHFHSA-N 426.469 2.446 30 40 IEEB Cc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1C 9351632 VHTBIAFJCQAYRD-INIZCTEOSA-N 429.498 2.414 30 40 IEEB C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1 16557433 PUBWHEDDFTYSCY-UHFFFAOYSA-N 440.399 2.412 30 40 IEEB Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)CC2)no1 22789804 KKEPJNYXPZBUAN-HXUWFJFHSA-N 440.548 2.208 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 9292180 RUBUSLNPLHEACF-DTGMCDEASA-N 437.326 2.460 30 40 IEEB C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc1 14227095 YEOJVEGESZABCR-FQEVSTJZSA-N 441.509 2.146 30 40 IEEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@H]3CCCO3)[C@H]2SC)cc1OC 62716398 LANOMKXHHFGGHX-ASSNKEHSSA-N 435.498 2.368 30 40 IEEB O=C(C[C@@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 71288922 LCVAPUUSWRTVAT-WUJFOHIQSA-N 435.362 2.098 30 40 IEEB C=C1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@H]1n1[nH]c(=O)n(Cc2ccccc2)c1=O 105507483 NFPGEIZVAHSMNV-XUVXKRRUSA-N 430.464 2.083 30 40 IEEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC 408549153 PZALSFLUPHWVBZ-WUXMJOGZSA-N 425.235 2.088 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102869714 PTWBOWCHRFVEOJ-GHNGSUTGSA-N 430.388 2.165 30 40 IEEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccccc2OC)c2nccn2C)c1 12520039 UQERWPKJDAUOLT-FQEVSTJZSA-N 440.525 2.412 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1 13689305 NEBZNEPCOQMQSW-LJQANCHMSA-N 428.464 2.076 30 40 IEEB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 14242541 GTHDIKLGFKPVBQ-UHFFFAOYSA-N 427.482 2.384 30 40 IEEB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)N[C@H](C)c1ccccc1 23297648 BDYJSKFBPSXJTA-HZPDHXFCSA-N 429.498 2.301 30 40 IEEB COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O 58279962 BFEXWBYZAUUZKQ-KOSHJBKYSA-N 435.480 2.285 30 40 IEEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 9581093 IAKXZFLSAKKFCH-KJODZNIWSA-N 444.534 2.302 30 40 IEEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1 102861841 HADGZAKNKJHDMS-JBCNATCCSA-N 437.496 2.234 30 40 IEEB Cc1cc(Nc2nc(C(=O)NCc3ccnnc3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 585294859 VPKZYNLMTJRJDT-MRXNPFEDSA-N 449.544 2.408 30 40 IEEB CCCCN1C(=O)C(=O)C2=C(c3ccc(Cl)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 9972058 FSFJSHVOCARFOJ-GMAHTHKFSA-N 441.867 2.028 30 40 IEEB CCCCOc1cccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101310384 HYSBNZPIZJDCSW-ZUIHOSHSSA-N 440.543 2.332 30 40 IEEB COc1ccc(-c2nn(CCC#N)cc2/C=c2\s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)cc1 105741134 KEVCESBRGNNPOK-KCAJXKFRSA-N 436.537 2.447 30 40 IEEB COc1ccc(N2C(=O)C[C@@H](S/C(N)=N\N=C\c3ccccc3[N+](=O)[O-])C2=O)cc1 2071372 HQSPBTHWVZAJRU-BTZNOAQDSA-N 427.442 2.317 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1 12323994 YTODGMHFQPTCQR-HXUWFJFHSA-N 442.491 2.087 30 40 IEEB Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)CC2=O)cc1 13075233 ZCBHNNFZDXOHFW-INIZCTEOSA-N 440.525 2.457 30 40 IEEB CCCCN1C(=O)C(=O)C2=C(c3ccc(Cl)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213 8856573 FSFJSHVOCARFOJ-FYYLOGMGSA-N 441.867 2.028 30 40 IEEB COc1ccccc1/C(C)=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 9140335 NANMYVSQLFWYLX-XSFVSMFZSA-N 434.474 2.460 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c(C)n1 13692783 NDOIYTICOTWBKZ-FQEVSTJZSA-N 440.475 2.143 30 40 IEEB COc1cc(NC(=O)C[C@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)cc(OC)c1 71283230 RKXHPSJDXHQCGG-ZTBJCTOSSA-N 429.864 2.164 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 245229947 ISEBNPVAKKZAKL-BHQAQYLNSA-N 441.572 2.221 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 245230136 MDMFAGFHCFEVOC-XGVVWFOMSA-N 449.551 2.088 30 40 IEEB CC(=O)N1CC[C@H]2[C@H](C1)C(=Nc1ccc(-c3cnn(C)c3)cc1F)NN2[C@H]1CCOC1 725236977 SLSBVDFGZBSEDR-WFXMLNOXSA-N 426.496 2.102 30 40 IEEB COc1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 9580186 RFONJIXBOMSLBV-HTSCIXTASA-N 432.523 2.376 30 40 IEEB Cc1cccc(CCNC(=O)Cc2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 9860545 ZEYZMLCTOSPPRN-WOJBJXKFSA-N 443.594 2.386 30 40 IEEB CCCCOc1cccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101310394 HYSBNZPIZJDCSW-KZLHXAFESA-N 440.543 2.332 30 40 IEEB C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 103214253 GWDJUKOHZWNSBO-LFYHTSSFSA-N 434.529 2.179 30 40 IEEB CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@@]3(C)[C@@]2(C(=O)CO)O1 504238866 BYWOITQBHUGMQO-OPVMFGFVSA-N 432.488 2.435 30 40 IEEB Cc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)CC2=O)cc1 13075235 ZCBHNNFZDXOHFW-MRXNPFEDSA-N 440.525 2.457 30 40 IEEB CCOC(=O)c1ccc(NC(=O)CSc2sc3c(O)nc(=O)[nH]c3c2C#N)cc1 13568739 ZNWSNMCXLAZTJD-UHFFFAOYSA-N 430.467 2.469 30 40 IEEB O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 15894532 ZLSCFQFTIAYTIY-DBWZVEGISA-N 430.551 2.405 30 40 IEEB O=S(=O)(N/N=C/c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 1617217 RXDKVYZMLCDVMV-YHARCJFQSA-N 442.522 2.311 30 40 IEEB COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC)cc1)C1=C(CC(C)(C)CC1=O)N2 6936940 PTKNJWJBRRRZKY-QGZVFWFLSA-N 425.485 2.392 30 40 IEEB CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCCCC1 12813940 JAFZRBGTONEABR-UHFFFAOYSA-N 432.590 2.340 30 40 IEEB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1 12846504 YYKNVHDQZQRLIW-UHFFFAOYSA-N 449.555 2.141 30 40 IEEB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1cccs1 12892774 XTEVFRUJOHFIGN-LJQANCHMSA-N 446.598 2.440 30 40 IEEB C[C@H](OC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)C(=O)N(CCC#N)c1ccccc1 14076185 HRLANAQNEKYNDO-HKARXFIJSA-N 440.500 2.366 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19015595 XARRLUXQZVFTRS-IRLDBZIGSA-N 432.524 2.043 30 40 IEEB N#Cc1ccccc1OCc1ccc(C(=O)N2CCC(O)(CN3CCOCC3)CC2)o1 95458548 WBUYLDMFTRFBEF-UHFFFAOYSA-N 425.485 2.030 30 40 IEEB CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c2ccccc21 100260660 SNLKNCJNTIUOMW-UZYVYHOESA-N 429.458 2.172 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C 33939950 HFRKEIRSJBYMLJ-VTSIRCTQSA-N 443.588 2.323 30 40 IEEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)cc1 96306599 SHDUFEVTZZPLBG-WYMPLXKRSA-N 436.447 2.455 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 220410051 GFFMKUPJIJZQSP-AWEZNQCLSA-N 446.485 2.304 30 40 IEEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C1=O 409129426 GBVLQORGUFQSIT-WUXMJOGZSA-N 425.235 2.390 30 40 IEEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nnc1[C@@H]1CCS(=O)(=O)C1 12775051 WQUMNQMBEQSGCI-DZGCQCFKSA-N 431.543 2.357 30 40 IEEB C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OCC)cc3)NC(=O)N2)CC1 67287721 FWJKOHWJTUSYMW-NRFANRHFSA-N 428.533 2.060 30 40 IEEB CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 5268884 FJYIXYFSMHGQTP-GPASRXLFSA-N 425.576 2.089 30 40 IEEB COc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)c1 9425175 PAJBWYUJTFGFRS-LJQANCHMSA-N 442.424 2.191 30 40 IEEB C[C@H](OC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)C(=O)N(CCC#N)c1ccccc1 14076183 HRLANAQNEKYNDO-SAHWJRBASA-N 440.500 2.366 30 40 IEEB O=C1CS/C(=N\c2cnn(Cc3ccccc3F)c2)N1CCn1cc([N+](=O)[O-])cn1 17096421 ZDZWSLIIAVKAAL-PYCFMQQDSA-N 429.437 2.438 30 40 IEEB N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4Br)C[C@@H]3C2)nc1 1888897858 QOSGMDSAQIQYSW-GJZGRUSLSA-N 433.331 2.473 30 40 IEEB CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C(=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 5063284 PNBPHQHQWIKLKD-KPACCLEDSA-N 434.466 2.124 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 13728366 VJKCBAAEOVQXSK-OAQYLSRUSA-N 438.528 2.338 30 40 IEEB C[C@H](NC(=O)c1cccs1)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 32818166 IDJJGXQZRZRINR-ZDUSSCGKSA-N 425.470 2.335 30 40 IEEB C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](OC(C)=O)[C@@H]4C(C)(C)C=CC5=O)[C@]3(C2)[C@@H]1OC(C)=O 95913979 VIZWMBLJPXPZSQ-CMJIRCKQSA-N 430.497 2.322 30 40 IEEB biogenic,in-vitro COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c(C)c1 102898994 BRLFIYYZQUXWEU-MRJHHRETSA-N 437.496 2.153 30 40 IEEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCC(=O)O 408902743 QVNXWZUYOKFMDB-XNTDXEJSSA-N 430.482 2.090 30 40 IEEB C/C(=N\OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(S(=O)(=O)N(C)C)cc1 9442856 MDXWKSHGKBZQCI-PTGBLXJZSA-N 444.557 2.026 30 40 IEEB O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21 13372210 FBKNLCBRBAGIAI-PFONDFGASA-N 444.450 2.007 30 40 IEEB CCOC(=O)c1cc(C#N)c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc1C 23077199 HPACDLQGSOETAD-UHFFFAOYSA-N 431.495 2.375 30 40 IEEB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCCC#N)nnc23)cc1 32911172 URGIEVFEHGBDOH-UHFFFAOYSA-N 434.481 2.164 30 40 IEEB C#CCN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(C)ccc21 95475611 BFDBFKWPOVNVDY-HSZRJFAPSA-N 438.451 2.413 30 40 IEEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 96005375 HJNGYOJXAFFKMT-LJQANCHMSA-N 435.594 2.199 30 40 IEEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(OC)c21 100910011 QBSVBPWAWMMYAT-MRCUWXFGSA-N 429.523 2.336 30 40 IEEB COc1cccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)c1OC 102742196 CFOVIXIDBJMZOK-LFVOPCPISA-N 442.516 2.037 30 40 IEEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1C 102862612 FPAWBGGEXJFZQJ-ZMESVYRVSA-N 440.500 2.187 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cccc(OC)c1)S(C)(=O)=O 220169585 VGTPKRFVYCKXSO-OAHLLOKOSA-N 431.514 2.404 30 40 IEEB Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCCCN4)cc3)nc2n1 3360226 JPJQPQZMKVIZPA-UHFFFAOYSA-N 441.517 2.244 30 40 IEEB CCCCn1c(N)c(N(C)C(=O)/C=C/c2cn(CCC#N)c3ccccc23)c(=O)[nH]c1=O 9647962 RNOGFQXIPIKZSA-ZHACJKMWSA-N 434.500 2.463 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 20064483 AWAXCNPZQVOJCD-OAQYLSRUSA-N 438.480 2.311 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 101304031 IMIXBZXDLDWLCQ-JOUJLLDFSA-N 430.935 2.192 30 40 IEEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 101311622 NSTYHAKSRXUGOL-CGXJIKNUSA-N 432.296 2.103 30 40 IEEB CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@]2(O)C1 118913467 ZHKLYQHCORJNSY-KPYWCFQOSA-N 446.540 2.469 30 40 IEEB COC(=O)COc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1OC 409183771 SQYWDBWZKVETLK-CYJLPUAWSA-N 432.860 2.432 30 40 IEEB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1 13565692 ZKCVUTLDDYSHCM-QFIPXVFZSA-N 449.555 2.411 30 40 IEEB COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)c1 13685885 BDGGRGWPZWPFPY-HXUWFJFHSA-N 442.516 2.194 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c(C)n1 13691111 UNYLQKBXCIGUHO-IBGZPJMESA-N 442.541 2.456 30 40 IEEB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 24768227 JIPDHYIHPUWUMV-DEOSSOPVSA-N 442.479 2.170 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3=CCCCC3)C3CC3)CC2)cc1 36384486 ATMSCWGANHPCRP-UHFFFAOYSA-N 428.558 2.313 30 40 IEEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCC(C(N)=O)CC1 12421081 YVBAACLEVDSDAW-UHFFFAOYSA-N 443.529 2.090 30 40 IEEB CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 263591373 YNDXUCZADRHECN-YDCBSZKSSA-N 434.504 2.419 30 40 IEEB COc1cc(/C=N/N=C(/S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1O 8688002 VEVVVECBGNJWDH-YBFXNURJSA-N 438.531 2.392 30 40 IEEB CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 10452731 HPSUUDXPVXZTBY-UHFFFAOYSA-N 443.525 2.259 30 40 IEEB COc1cc(C#N)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 3428639 IRVGPOBMSHMQST-UHFFFAOYSA-N 449.916 2.132 30 40 IEEB COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 9460824 VYPGRJMEHYBHPR-IBGZPJMESA-N 442.424 2.191 30 40 IEEB COc1ccc(-c2csc(C3=C(N)N(c4ccc(S(N)(=O)=O)cc4)CC3=O)n2)cc1 13550638 KUHPRLUPRNWTAP-UHFFFAOYSA-N 442.522 2.183 30 40 IEEB Cc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101312178 HWCIOUZDWTUTJA-RYQOADHGSA-N 439.559 2.121 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 101314392 RQLVMMHWLSRYKP-NMYYYKRWSA-N 437.326 2.460 30 40 IEEB O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 1626685 UNVGZMGBVIZMOB-UKRRQHHQSA-N 442.365 2.269 30 40 IEEB N#CCCN/N=C/c1cc(I)c(O)c(I)c1 9090257 VRDWEYRBEWIWGM-GIDUJCDVSA-N 441.010 2.439 30 40 IEEB C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccc(O)cc1O 16136743 KVZXXDUUTHDMCR-CPHRPENTSA-N 443.441 2.346 30 40 IEEB CCOC(=O)c1sc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C(=O)OCC)c1C 19299333 YEQFWDJXJBPJHR-UHFFFAOYSA-N 446.485 2.094 30 40 IEEB C=CCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 23081800 GAHBQOSIPWYDJD-UHFFFAOYSA-N 431.470 2.306 30 40 IEEB C=CCn1c(SCC(=O)N[C@@H]2CCOc3ccccc32)nnc1[C@@H]1CCS(=O)(=O)C1 24712404 GRZJQJSUKZFKKD-GDBMZVCRSA-N 448.570 2.098 30 40 IEEB CCOc1ccccc1N1CCN(C/C(O)=N/CCc2ccc(S(N)(=O)=O)cc2)CC1 58448434 VVPRNUBLKGEKHW-UHFFFAOYSA-N 446.573 2.054 30 40 IEEB C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1 225924534 GVSUOWWKGAGLQR-UHFFFAOYSA-N 439.589 2.112 30 40 IEEB C=CCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)NCCCC 33597121 GOOVQIOXYRHRDE-LJXPKCHNSA-N 433.480 2.117 30 40 IEEB COC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@H]1c1cccc(Cl)c1Cl 35999970 YVKGSHONDCACAF-DKYLXPRQSA-N 434.279 2.341 30 40 IEEB COc1cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O 59436999 VACSUTLPOUNQIL-GIJQJNRQSA-N 443.275 2.247 30 40 IEEB NS(=O)(=O)c1ccc(N/N=C/c2ccccc2I)c([N+](=O)[O-])c1 12648950 ZMOVYCWXIMXDSU-LZYBPNLTSA-N 446.226 2.293 30 40 IEEB COc1ccc2ccccc2c1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 8427031 SURMMVPRNKBVLF-LFVJCYFKSA-N 449.515 2.153 30 40 IEEB Cc1ccc(CCNC(=O)c2cccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 9860353 ZGRIUUAWQWWHBS-RTBURBONSA-N 429.567 2.457 30 40 IEEB Cc1c(NC(=O)[C@H](C)OC(=O)COc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C 15223331 SIBXPLLWKVRAJW-INIZCTEOSA-N 434.452 2.305 30 40 IEEB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1 19117507 NWUFGLDPGOLEFF-QHCPKHFHSA-N 449.555 2.411 30 40 IEEB COc1ccc2nc(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1 35313916 LIOWMGASPZMQOD-UHFFFAOYSA-N 440.481 2.277 30 40 IEEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 48341715 UXJLBTXTTQLGQZ-UHFFFAOYSA-N 442.435 2.252 30 40 IEEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C 101313228 VYISHGSMMNOYHR-ZZJCVSNXSA-N 447.376 2.314 30 40 IEEB COCc1cc(C)nc(N/N=C/c2c(O)[nH]c(=O)n(-c3ccc(C)c(C)c3)c2=O)c1C#N 101350924 NPSFBQVIOSSRGM-YSURURNPSA-N 434.456 2.016 30 40 IEEB C(#CCN1CCN(c2ccccn2)CC1)COC1CCN(c2ncnc3ncccc23)CC1 1889227614 GXXZHZIMXTXXOG-UHFFFAOYSA-N 443.555 2.231 30 40 IEEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(C)ccc21 95475612 BFDBFKWPOVNVDY-QHCPKHFHSA-N 438.451 2.413 30 40 IEEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 9077094 VARMIWMFWUWZJZ-GOSISDBHSA-N 426.256 2.187 30 40 IEEB CCNC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 12895543 CZYRJVLSJLSSEB-UHFFFAOYSA-N 440.525 2.347 30 40 IEEB Cn1cccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 14359300 RTGSYUIQTKBVTM-UHFFFAOYSA-N 432.502 2.071 30 40 IEEB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 9012311 KIQPNKOJBQMEPX-ZDUSSCGKSA-N 435.889 2.450 30 40 IEEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cc(Br)c(O)c(OC)c1 9559962 NXSISCUBSDSTEL-KPWYMIHSSA-N 438.274 2.419 30 40 IEEB C=CCN(Cc1ccc(Cl)s1)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 32503607 QAMAFDTWRWMVEO-GFCCVEGCSA-N 429.951 2.082 30 40 IEEB N#Cc1c(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)nc(-c2ccco2)c2c1CCC2 13623457 UUCBCHLGIUXAPC-KRWDZBQOSA-N 435.528 2.119 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3C)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 100431436 VCFKDZZQTQOSSR-KHMSYKNRSA-N 435.524 2.329 30 40 IEEB COC(=O)c1ccc(/C=N/OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9713895 ZKTLNXKOSRYKAW-HYARGMPZSA-N 445.497 2.247 30 40 IEEB N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CCCC2 13108941 KIOXOKUPQDBKEQ-ZIAGYGMSSA-N 429.498 2.155 30 40 IEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1 14197227 SSPJDEVBSXVCNU-MGPUTAFESA-N 426.904 2.350 30 40 IEEB COc1ccc(S(=O)(=O)/N=C(\N)NCCc2c(C)[nH]c3ccc(F)cc23)cc1OC 22625375 GDXHQCSKTSVGRK-UHFFFAOYSA-N 434.493 2.468 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C 35314555 IEVGJJVXALPPKZ-GKLLFLKISA-N 429.561 2.077 30 40 IEEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409346196 LIAGPMRMQHPABN-SNVBAGLBSA-N 446.803 2.486 30 40 IEEB N#CCOc1ccccc1C1=NO[C@@H]2[C@@H]3C[C@@H]([C@H]4C(=O)N(Cc5cccnc5)C(=O)[C@@H]34)[C@H]12 9446860 ZJVAWWXWSPYHTM-BIPLRESBSA-N 428.448 2.154 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1C 103583110 BKIKDJROLDTUGR-ZMESVYRVSA-N 440.500 2.187 30 40 IEEB COc1ccccc1N1CCN(CC(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)C1=O 575613722 SMFSCWUDHJAMOR-SFHVURJKSA-N 435.484 2.274 30 40 IEEB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)N[C@H](C)c1ccccc1 23297654 BDYJSKFBPSXJTA-CVEARBPZSA-N 429.498 2.301 30 40 IEEB C=C1C(=O)[C@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O 226340954 GWDJUKOHZWNSBO-KBPAQGOXSA-N 434.529 2.179 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 38855800 HZNFDSQBXFXHFQ-LJQANCHMSA-N 429.498 2.077 30 40 IEEB C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@]12C(=O)Nc1ccc(Br)cc12 8767541 VDURBAZJARKANE-IBGZPJMESA-N 449.257 2.016 30 40 IEEB O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 13140262 RQWZKJNWURCKRY-UHFFFAOYSA-N 445.497 2.439 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 13693414 NZWZAEGYJQBHTR-FQEVSTJZSA-N 442.491 2.466 30 40 IEEB N#Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14255408 UKLZYEZWJPMTGN-UHFFFAOYSA-N 427.482 2.369 30 40 IEEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 32634895 NEIYGZHRUXQCBD-RSFRFDCHSA-N 439.559 2.203 30 40 IEEB COc1ccc(OC)c(NC(=O)C[C@@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)c1 71280096 VXBSZTOOZCJKRC-RSFOSLOZSA-N 429.864 2.164 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 9292182 RUBUSLNPLHEACF-GUOPMMFYSA-N 437.326 2.460 30 40 IEEB O=C(COC(=O)c1ccccc1O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 13140020 XJYVKYUBJIFBLM-UHFFFAOYSA-N 445.497 2.439 30 40 IEEB COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OCC(=O)N1CCOCC1 13286400 VGOQZEKCBWYYJN-HYARGMPZSA-N 428.514 2.253 30 40 IEEB CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 34850699 PPQOOYHXJPXIIR-SFHVURJKSA-N 432.502 2.143 30 40 IEEB CC(C)OC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-] 409409197 UJWQTFPMGVBKQV-DSIZOQBWSA-N 427.413 2.066 30 40 IEEB CS(=O)(=O)CC[C@@H](N/C=C1\C(=O)Oc2ccccc2C1=O)c1nc(C2CCCC2)no1 1547212322 BUGQEEXWBDNUQR-RTYFKUQISA-N 445.497 2.478 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 8974705 RMOXPADIDZBKBE-AARORCSWSA-N 434.461 2.486 30 40 IEEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 9427090 GJDKXIJEUZKTKX-MRXNPFEDSA-N 445.457 2.470 30 40 IEEB Cc1sc2nc(CN3CCOCC3)nc(NCCCc3n[nH]c(N)c3C#N)c2c1C 23296126 JUEWUACEIKMFBV-UHFFFAOYSA-N 426.550 2.362 30 40 IEEB C#CCSc1nc2ccccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889139450 NELLABASUINMLR-QGZVFWFLSA-N 432.505 2.241 30 40 IEEB N#Cc1c(N2CCN(C(=O)C(=O)N3CCCCC3)CC2)nc(-c2ccco2)c2c1CCC2 13626670 JHKFIQMSOINUQT-UHFFFAOYSA-N 433.512 2.363 30 40 IEEB COc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)cc1N1CCCC1=O 40134016 MHTMGUQGJITQPN-UHFFFAOYSA-N 427.482 2.247 30 40 IEEB COc1cccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 102598561 YZHLEDGTSBGAOD-YTCPRFGJSA-N 446.550 2.371 30 40 IEEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 12551641 GZAHIAQOZLWZOF-ZVHZXABRSA-N 432.484 2.327 30 40 IEEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2cccnc2)cc1OC 18200553 KSJSTWDXZNPZAX-LIRRHRJNSA-N 446.463 2.434 30 40 IEEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)OC 409407545 UMLYTABGAXPOGN-DSIZOQBWSA-N 432.860 2.432 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)[C@@H]1CCCO1 8994940 ZQQMDVTXFHNMRT-PIHVTJDLSA-N 445.360 2.230 30 40 IEEB N#Cc1ccsc1NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1 9361483 FXSWNCDFTLOJOF-UHFFFAOYSA-N 427.891 2.123 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1 8438658 ZZTJHJODWKZQHM-OAQYLSRUSA-N 437.496 2.391 30 40 IEEB CCCCN1C(=O)C(=O)C2=C(c3ccc(Cl)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 8856572 FSFJSHVOCARFOJ-GGAORHGYSA-N 441.867 2.028 30 40 IEEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nnc1[C@H]1CCS(=O)(=O)C1 12775062 WQUMNQMBEQSGCI-ZFWWWQNUSA-N 431.543 2.357 30 40 IEEB CN(C)c1ccc(/C=N/NC(=N)S[C@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1 22612123 KXMOXSOZVRRMQX-FZJZADEZSA-N 439.497 2.374 30 40 IEEB Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 102746226 SSHFZSQJHRTPIO-MRJHHRETSA-N 438.528 2.181 30 40 IEEB Cc1c(NC(=O)[C@@H](C)OC(=O)COc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C 15223329 SIBXPLLWKVRAJW-MRXNPFEDSA-N 434.452 2.305 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1C 103583122 BKIKDJROLDTUGR-WENBPLFZSA-N 440.500 2.187 30 40 IEEB Cc1cc(Nc2nc(C(=O)NCc3ccnnc3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 585294857 VPKZYNLMTJRJDT-INIZCTEOSA-N 449.544 2.408 30 40 IEEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(C(=O)OC)Nc3nnnn32)cc1 10231908 ZRNGQLBABCHYGI-IBGZPJMESA-N 435.440 2.405 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@@H]2c2cccs2)CC1 12682019 NEUYQHWBXLJJAY-GOSISDBHSA-N 444.582 2.290 30 40 IEEB COc1cc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc(Br)c1OCC(=O)O 34138317 GMVGCXJGJYMQTA-VZUCSPMQSA-N 429.248 2.028 30 40 IEEB O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 8996033 VKIMBYGGLLRFME-CSYCWZJQSA-N 434.898 2.335 30 40 IEEB COc1cc(OC)c(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 9187281 KTQVUMHQQVFYFY-IGSOFXLDSA-N 430.935 2.369 30 40 IEEB N#C[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCOCC1 2305120 FVWASYGMZWSUCZ-INIZCTEOSA-N 431.452 2.119 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1C 102857631 NDJKSXUAQBCRIF-JBCNATCCSA-N 437.496 2.153 30 40 IEEB N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 206606293 QGNLZCOTOZOSAE-UHFFFAOYSA-N 442.364 2.367 30 40 IEEB Cc1nnsc1CNC(=O)c1csc(Nc2nccc([C@H]3CCCN3CC#N)n2)n1 585294704 UGWXTDMQZCEQNV-CQSZACIVSA-N 441.546 2.427 30 40 IEEB COc1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc1 9471084 ILKLWEBJEUZIGW-WYMPLXKRSA-N 436.447 2.076 30 40 IEEB O=C(CCN1CCOCC1)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1 19291919 JYGIZGYEQVNUAF-UHFFFAOYSA-N 438.572 2.211 30 40 IEEB Cn1c(=O)c2c(nc(/N=C/C=C/c3ccc([N+](=O)[O-])o3)n2Cc2ccccc2)n(C)c1=O 101210762 YSSAKFBWZDCTLQ-OGMQXUJQSA-N 434.412 2.399 30 40 IEEB Cc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(C)CC2)cc1 104254333 ALCNBCPGLYHWEN-NMWGTECJSA-N 425.510 2.495 30 40 IEEB C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OC 13450223 SQTYMEXLHWQARM-PDGQHHTCSA-N 425.466 2.161 30 40 IEEB C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015450 WZLSYPGFJNQOHA-FCHUYYIVSA-N 432.524 2.043 30 40 IEEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1 102559643 VDDZWWJCBWYEOA-ORPRQENYSA-N 443.496 2.498 30 40 IEEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)c1 102707247 KNMSHEPRTPTVOO-MRJHHRETSA-N 437.496 2.234 30 40 IEEB COc1cccc(CNC(=O)c2ccc(C)c(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 9860691 CLTKAVROGPMJGJ-RTBURBONSA-N 445.566 2.423 30 40 IEEB NC(=S)N/N=C(CC(=O)c1ccc([N+](=O)[O-])cc1)\C(O)=N\c1ncc([N+](=O)[O-])s1 17195671 PCMUBDCHCBHFNF-NVMNQCDNSA-N 437.419 2.010 30 40 IEEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 102742148 FIRKZUAQQCXIJW-WOOAAIBNSA-N 430.432 2.181 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102884547 KAMGIXZVNZWDHB-GHNGSUTGSA-N 430.388 2.165 30 40 IEEB Cc1nc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 585293731 LIFIJKHFZZQMTD-OAHLLOKOSA-N 441.561 2.285 30 40 IEEB C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12C(=O)Nc1ccc(Br)cc12 1746856 UNUQXRQUSAUIBP-IBGZPJMESA-N 449.257 2.016 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)CC)c2ccccc2O1 13681959 HLFCXIOUSZVHGS-IBGZPJMESA-N 429.498 2.158 30 40 IEEB O=c1c2cc3c(cc2nc(SC/C(O)=N/c2ncn[nH]2)n1Cc1ccco1)OCO3 33175281 LPCDRIRAOVUUKL-UHFFFAOYSA-N 426.414 2.265 30 40 IEEB N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 40133556 ZBOYFMDSQNVTND-UHFFFAOYSA-N 425.510 2.277 30 40 IEEB C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 9827531 LEKZQRHGJXBLAH-UHFFFAOYSA-N 444.435 2.307 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988644 OXKWBXBSDQTPKR-FQEVSTJZSA-N 443.525 2.467 30 40 IEEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223467728 UUXWZXAAHNXXPD-OAQYLSRUSA-N 447.532 2.089 30 40 IEEB COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)OC(C)C 408605251 XXOQDVBFLHJRGF-BHGWPJFGSA-N 447.467 2.237 30 40 IEEB COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 8871159 RZJIJURKLMHKKZ-FQEVSTJZSA-N 437.525 2.429 30 40 IEEB COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 9375030 JTXUFUZEQUDQGB-IBGZPJMESA-N 442.424 2.191 30 40 IEEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 9926808 FUOLSLZCVNASOQ-INIZCTEOSA-N 425.441 2.194 30 40 IEEB Cc1cc(C)nc(N/C(=N\C(=O)CSc2nc(C)cc(C)n2)NCCc2c[nH]cn2)n1 14729882 FQUOGJGDBPGQEG-UHFFFAOYSA-N 439.549 2.142 30 40 IEEB C=CCn1c(SCC(=O)N[C@@H]2CCOc3ccccc32)nnc1[C@H]1CCS(=O)(=O)C1 24712412 GRZJQJSUKZFKKD-GOEBONIOSA-N 448.570 2.098 30 40 IEEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(N)cc3)NC2=O)cc1 32594672 IVPNUYDTIKZJHQ-UXHMZNKVSA-N 439.497 2.396 30 40 IEEB C#CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21 100875609 SJUJMUSJMNNCPA-UZYVYHOESA-N 428.520 2.334 30 40 IEEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O 3522619 BBHHSLNPFKBHPV-ZDUSSCGKSA-N 436.420 2.059 30 40 IEEB COc1ccccc1CN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 102673743 QDAWNXMJVRJHHS-AEZKDZDTSA-N 446.550 2.371 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@@H](c2cccc(F)c2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102898046 OUDJQVDXHIZPDA-GHNGSUTGSA-N 430.388 2.165 30 40 IEEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H]3CSC[C@@H]3O)C[C@H]1C)C2=O 604404367 FPYUQGZUQAFNTJ-MHJHPAKNSA-N 439.917 2.230 30 40 IEEB biogenic C=C(C)CN(CC)C(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1 10718441 AUEVJTVAZDXZOZ-QHCPKHFHSA-N 425.485 2.096 30 40 IEEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 17096450 DMQUVFSCTFXRJK-OYYNGEPBSA-N 429.469 2.195 30 40 IEEB O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 20081386 NYXZMTIWFBSAPU-MRXNPFEDSA-N 427.325 2.166 30 40 IEEB Cc1c(/N=N/c2ccccc2)c(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N 5956419 UPWGPMLIPLXQSD-PYSPBMNBSA-N 430.486 2.094 30 40 IEEB O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 8854757 SSSDNLJIGXAAPT-QGZVFWFLSA-N 427.369 2.464 30 40 IEEB COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(OC)c1)C1=C(N2)c2ccccc2C1=O 8994153 DUQKTQLONSFLBV-QGZVFWFLSA-N 431.448 2.357 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 22523578 XVKPXQWFQLEACO-UHFFFAOYSA-N 443.525 2.017 30 40 IEEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1OC 22785353 SRWQNXBPRSHUDR-HMAPJEAMSA-N 440.496 2.136 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102891918 RHDCMFAMVLFTLG-GHNGSUTGSA-N 430.388 2.165 30 40 IEEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C1=O 2278175 BMJHXVKQZWGFME-PDGQHHTCSA-N 445.431 2.139 30 40 IEEB C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 20467256 LASZHOMWXMJRPL-WLULSOSOSA-N 441.576 2.406 30 40 IEEB biogenic,in-vitro Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 8754570 PMQAOTSWGMFTTI-UHFFFAOYSA-N 435.509 2.199 30 40 IEEB C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(C)CC4)o3)cc2)C1 36627965 QOMVQRHCIUQJGN-INIZCTEOSA-N 429.546 2.386 30 40 IEEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 9427089 GJDKXIJEUZKTKX-INIZCTEOSA-N 445.457 2.470 30 40 IEEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCNCCO)cc1 15022665 HKYURVAQELAYPI-HXUWFJFHSA-N 428.460 2.385 30 40 IEEB CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)O)c(Br)c1 35402426 DUVZRQHPQXZHJR-FZSIALSZSA-N 439.129 2.493 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)cc1OC 102753040 CECOLDDMQOYYJH-NHFXJNLRSA-N 442.516 2.417 30 40 IEEB C=C1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C[C@@H]1n1nc(O)n(Cc2ccccc2)c1=O 5842623 NFPGEIZVAHSMNV-UFYCRDLUSA-N 430.464 2.496 30 40 IEEB C=C(C)Cn1c(=O)c2c(nc3n(CCc4ccc(OC)c(OC)c4)c(C)cn23)n(C)c1=O 9124586 UCYHNUDYFXBOEN-UHFFFAOYSA-N 437.500 2.294 30 40 IEEB CN/C(=N/c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 13370841 BRAAOBUYJNEWEB-INIZCTEOSA-N 427.438 2.386 30 40 IEEB COc1cc(Br)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1O 98087034 GJQXIZDYQWOCKF-ZBKNUEDVSA-N 426.246 2.375 30 40 IEEB COc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1O 408827134 GAYKUNSRKBFSIP-GIJQJNRQSA-N 442.291 2.434 30 40 IEEB C=CC(C)(C)[C@]12C=C(O)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@@]31N(OC)c1ccccc12 100092376 JTJJJLSLKZFEPJ-WSHSOXHMSA-N 433.468 2.350 30 40 IEEB in-vitro C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C 100430979 IEVGJJVXALPPKZ-DANUBOESSA-N 429.561 2.077 30 40 IEEB COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21 8717779 WXIAPMVGZLNEON-HNENSFHCSA-N 438.436 2.376 30 40 IEEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 19638133 ZMAOUEHDBVEGOX-YHJVDBJQSA-N 443.496 2.498 30 40 IEEB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 23075655 GQJNEWGTJRNLQK-CYBMUJFWSA-N 447.455 2.125 30 40 IEEB CC(=O)Nc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1 33493140 SYBOIIILYUMIDY-KQRVFROYSA-N 433.445 2.388 30 40 IEEB C[C@@H]1CN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@@H](C)O1 100870775 KKZSFDBVMYHTQI-CHWSQXEVSA-N 432.523 2.426 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102706841 OFPOLQKZYPIAOS-WOOAAIBNSA-N 443.452 2.135 30 40 IEEB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1)C2=O 108848513 HRLANAQNEKYNDO-MFEFFIJZSA-N 440.500 2.366 30 40 IEEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)c1ccccc1 13623732 RXCMKUGVRHFVTE-FXENKHCOSA-N 430.507 2.326 30 40 IEEB Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccccn3)CC2)n(C[C@@H]2CCCO2)c1C 22800958 TVXQHZRXFMQLDL-NRFANRHFSA-N 436.560 2.307 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@@H](CC(C)C)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 101232408 CYWYHXSWNLSWEA-DICRZQGBSA-N 432.318 2.402 30 40 IEEB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2 27500503 OHVRVIIIZZEKPV-UHFFFAOYSA-N 438.871 2.400 30 40 IEEB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O 8751204 FOXGAURFEBLENV-HSZRJFAPSA-N 434.452 2.320 30 40 IEEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)O)ccc3C2=O)cc1OC 8791131 PLCWAURDNJOWHU-WDDBSPGISA-N 427.409 2.288 30 40 IEEB biogenic C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCC)c(OC)c1 12080317 GTPQQCMIGHOVKJ-GOSISDBHSA-N 441.484 2.052 30 40 IEEB C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCc2ccccc2)C1=O 13736283 FTQMJFHLNSITIC-UHFFFAOYSA-N 429.498 2.471 30 40 IEEB Cc1c(-c2ccccc2)sc(NC(=O)Cn2cnc(C#N)n2)c1C(=O)N1CCOCC1 14144237 OWQXRBZMMQHOKZ-UHFFFAOYSA-N 436.497 2.298 30 40 IEEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2SC)c(OC)c1 62716375 VWXPMHFFCNZSMA-YEJXKQKISA-N 435.498 2.368 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c(C)c1 102898997 BRLFIYYZQUXWEU-JBCNATCCSA-N 437.496 2.153 30 40 IEEB C[C@H](C#N)CSc1ccccc1NC(=O)C(=O)N[C@H]1CCN(C2CCN(C)CC2)C1 615311149 IBQIDRMETKYIED-SJORKVTESA-N 429.590 2.162 30 40 IEEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)O)ccc3C2=O)c(OC)c1 8790968 DPQRMPYBGMXGEK-ZUWLAJTLSA-N 427.409 2.288 30 40 IEEB biogenic Cc1cc(C(F)(F)F)n2ncc(/C(N)=N/OC(=O)c3nn(C)cc3Br)c2n1 13644933 AHHSMCGAVAMMAQ-UHFFFAOYSA-N 446.187 2.030 30 40 IEEB COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101318724 RFONJIXBOMSLBV-CQOSDQHZSA-N 432.523 2.376 30 40 IEEB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccccc2OC)cc1 10232100 BNYHOWOQSXKMHI-IBGZPJMESA-N 435.440 2.405 30 40 IEEB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2sccc2C#N)c1 13128878 YCPCLRQYFSLFOM-UHFFFAOYSA-N 427.891 2.319 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1cccnc1 13691272 JBWROLBQKOSEDU-IBGZPJMESA-N 436.468 2.057 30 40 IEEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14158207 CMFGSIFUCCDPKS-HSZRJFAPSA-N 431.452 2.091 30 40 IEEB CCOC(=O)C[C@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc(OC)cc1 98087227 ZTLZEBKMDNWGMV-KRWDZBQOSA-N 439.497 2.319 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1 8742914 CVWQTUYJMCNYMP-OAQYLSRUSA-N 437.496 2.391 30 40 IEEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cc(Br)c(O)c(OC)c1 9559963 NXSISCUBSDSTEL-FFTROKDMSA-N 438.274 2.419 30 40 IEEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 12877120 DZPROHKVTKFBQP-IVQPPXCTSA-N 448.560 2.244 30 40 IEEB Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccccn3)CC2)n(C[C@H]2CCCO2)c1C 22800964 TVXQHZRXFMQLDL-OAQYLSRUSA-N 436.560 2.307 30 40 IEEB O=C(O)CNC(=O)C[C@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O 1797450 GFPAMSMSSWZPFE-SCWWFSKWSA-N 449.492 2.347 30 40 IEEB C=CCNC(=O)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1C 2618395 PPUIKTFNQHQVGR-UHFFFAOYSA-N 449.460 2.104 30 40 IEEB COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 5358525 SNVRDSXVERPRIT-UHFFFAOYSA-N 436.447 2.076 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9448508 UFZNPJUDDKYVGL-HTZASDLASA-N 426.560 2.347 30 40 IEEB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N 9561784 QTPUDKHFICGLLO-IBGZPJMESA-N 441.509 2.357 30 40 IEEB C=CCn1c(SCC(=O)N(CCC)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 10093504 YDEGDIKHTSLZQD-HNNXBMFYSA-N 435.571 2.100 30 40 IEEB C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 19852528 DDZAYKKJBDDMRO-UHFFFAOYSA-N 432.506 2.244 30 40 IEEB CC(C)OC(=O)COc1cc(N(C)C)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409404061 BQNSFVUCOUZJQG-LATRNWQMSA-N 425.485 2.224 30 40 IEEB Cc1ccc(-n2c(=O)/c(=C/c3c(F)cccc3Cl)s/c2=C(/C#N)C(N)=O)c(C)c1 96793719 ODUIAXWYJLPOAQ-HNFHLHTCSA-N 427.888 2.297 30 40 IEEB CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 254458869 XSFJVAJPIHIPKU-GHMUIRBKSA-N 434.504 2.275 30 40 IEEB Cn1cnc2c(N3CCC(OCC#CCN4CCN(c5ccccc5)CC4)CC3)ncnc21 1889214354 WSODHVKSSLAVKU-UHFFFAOYSA-N 445.571 2.174 30 40 IEEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23107299 ZVMAKOUCDUZUAM-IBGZPJMESA-N 430.867 2.479 30 40 IEEB C=CCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O 19015306 FVYQMMMVBVGYMF-QGZVFWFLSA-N 437.525 2.156 30 40 IEEB COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1[N+](=O)[O-] 102959740 PFCBOSDQXLMOSM-ZCMVEBIOSA-N 441.469 2.359 30 40 IEEB Cc1sc2nc(CN3CCN(C(=O)COc4ccc(C#N)cc4)CC3)[nH]c(=O)c2c1C 16680308 ANEAJJNUZYHGLD-UHFFFAOYSA-N 437.525 2.196 30 40 IEEB O=c1cc(/C(O)=N/c2ncn[nH]2)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2[nH]1 23142410 SRDTZCPRLVSCFQ-UHFFFAOYSA-N 428.405 2.222 30 40 IEEB COc1ccc(/N=C(\O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1 82062756 MHWIZQCALYWNIJ-UHFFFAOYSA-N 445.541 2.362 30 40 IEEB COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 2285247 GEYRYXFGXRVKNK-IBGZPJMESA-N 448.502 2.465 30 40 IEEB COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(=O)O)cc1)C1=C(N2)c2ccccc2C1=O 3646357 IMDDNNHYGVSKBQ-MRXNPFEDSA-N 445.431 2.046 30 40 IEEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)cc1 102737871 ZULSJJIJRIHOCA-LFVOPCPISA-N 440.500 2.187 30 40 IEEB O=C(C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 36619677 HGGRCKTYFLTTIN-LJQANCHMSA-N 425.441 2.145 30 40 IEEB C=CCOc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC 98087071 XYGXXCBBNLNNHK-UHFFFAOYSA-N 442.209 2.004 30 40 IEEB CC(=O)/C(=C/NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccccc1C 103869047 ZNUSQIXRRJGIKL-WJDWOHSUSA-N 432.527 2.040 30 40 IEEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1 408967438 RKQRSXKSNUYVPN-LPYMAVHISA-N 446.554 2.362 30 40 IEEB CC(C)N(C(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 13039123 DMIVNYSOWLYFAL-UHFFFAOYSA-N 426.542 2.306 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 33939865 MDMFAGFHCFEVOC-IPPNUHETSA-N 449.551 2.088 30 40 IEEB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)c3ncccc3C#N)CC2)cc1 40157936 ZIERYUIGWFNKEK-UHFFFAOYSA-N 428.514 2.416 30 40 IEEB COC(=O)c1cc(C)nc2nc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c(=O)c12 48355192 PIPOAJMSVWCUFF-GFCCVEGCSA-N 429.502 2.236 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 101315140 PKSUJAFQXSTLIR-MMTAYPJXSA-N 434.898 2.335 30 40 IEEB O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1 102710348 ULXRTPPRKWAGNZ-XFFRXGOTSA-N 432.885 2.344 30 40 IEEB N#Cc1c(C(Cl)(Cl)Cl)nc(=O)n2nc(N3CCOCC3)n(-c3ccccc3)c12 3226855 NOCGSKDXNXOSHH-UHFFFAOYSA-N 439.690 2.415 30 40 IEEB C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(CC(=O)NC2CC2)CC1 22775896 UJUBMLAUXNGUFN-OAHLLOKOSA-N 429.590 2.112 30 40 IEEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 96005374 HJNGYOJXAFFKMT-IBGZPJMESA-N 435.594 2.199 30 40 IEEB N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4Br)C[C@H]3C2)nc1 1888897857 QOSGMDSAQIQYSW-GASCZTMLSA-N 433.331 2.473 30 40 IEEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 13625177 FJZXJAINKNIDOC-INIZCTEOSA-N 425.441 2.194 30 40 IEEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23105393 TYNPKBZBGWFSIE-UHFFFAOYSA-N 426.860 2.223 30 40 IEEB N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 206608010 JESPQXXQAKDIIN-UHFFFAOYSA-N 448.405 2.218 30 40 IEEB COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21 1889151 ADQNKOMEZZAFFN-MSUUIHNZSA-N 438.352 2.166 30 40 IEEB C#CCn1/c(=N\C(=O)c2cccc(OC)c2OC)sc2cc(S(C)(=O)=O)ccc21 101034620 CWUSQBZIVPGZQU-QZQOTICOSA-N 430.507 2.498 30 40 IEEB C[C@H](Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])C(=O)O 409408420 QMEGAWAZWWDCAI-TVXZTZGSSA-N 433.804 2.241 30 40 IEEB COc1ccccc1N1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 9451051 UPFYHTYAMDTRLR-WLOXRLQYSA-N 432.523 2.376 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccn2)/C1=C(\O)c1ccc(Cl)cc1 102714117 FTLAPWGSXZKGEK-LFVOPCPISA-N 427.888 2.489 30 40 IEEB C=CCn1c(SCC(=O)N(CCOC)CCOC)nc2sc(C)c(C)c2c1=O 3326985 WAQBIAUMHDVRKG-UHFFFAOYSA-N 425.576 2.474 30 40 IEEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 8826938 LGJAAVHENHFMSX-HXUWFJFHSA-N 436.468 2.146 30 40 IEEB Cc1sc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(C#N)c1C 21588008 XQZTVBZYGREVJS-INIZCTEOSA-N 445.522 2.275 30 40 IEEB C=C/C=C\SCC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCOC 31936264 LAHYBDPCBYITAK-KBJXGQGDSA-N 435.509 2.336 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(C)n1 13731944 ZIAKAQNTMYNMED-SFHVURJKSA-N 428.514 2.065 30 40 IEEB C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 57986447 KSWRLENQMWWLFX-UHFFFAOYSA-N 434.464 2.261 30 40 IEEB O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 8996036 VKIMBYGGLLRFME-FNLIHQSHSA-N 434.898 2.335 30 40 IEEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1 409284245 UUGGGNJJMBVHKH-UHFFFAOYSA-N 429.274 2.468 30 40 IEEB Cc1c(C#N)c(NC(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)n(Cc2ccco2)c1C 12561226 LHUFMEGTYLDAQP-HXUWFJFHSA-N 433.468 2.309 30 40 IEEB COc1cccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 102670891 YZHLEDGTSBGAOD-QSDHIIRHSA-N 446.550 2.371 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1F 13693371 ORYNFNPLNOQPIO-HXUWFJFHSA-N 441.459 2.140 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccco1 20676839 QYTNAIOYLUPUOY-GOSISDBHSA-N 425.441 2.255 30 40 IEEB N#Cc1c2c(c3nncn3c1NCCCN1CCOCC1)CN(Cc1ccccc1)CC2 20677872 ZHGNUGDWTCKISA-UHFFFAOYSA-N 431.544 2.293 30 40 IEEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1529454295 UYRAFOGMMRAYLI-YQPHBCJOSA-N 432.230 2.450 30 40 IEEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(N(CC)CC)cc1 9489362 IWVDHLURKJFMSA-IBGZPJMESA-N 438.528 2.491 30 40 IEEB C[C@@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(C#N)cc2)CC1 27538224 AIDPSWNUGHFCGV-KRWDZBQOSA-N 449.511 2.184 30 40 IEEB COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)O 409408661 YZPJLFCKPBKJDO-VUKUWZNJSA-N 449.257 2.062 30 40 IEEB C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3OCC)NC(=O)N2)CC1 67286868 LSTVNCLGXUNTBR-OAQYLSRUSA-N 428.533 2.060 30 40 IEEB Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101305893 UMOQDGJZZPFBIL-RSFRFDCHSA-N 439.559 2.121 30 40 IEEB COc1cccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)c1OC 6024773 YLVGBXTXPQJODZ-WOOAAIBNSA-N 425.485 2.472 30 40 IEEB NC(=O)c1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 9247966 HKFWBMDSYDEHEX-UHFFFAOYSA-N 444.513 2.054 30 40 IEEB COc1cccc([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)N2CCOCC2)c1 23107115 YWPIWWMJWODZDP-HXUWFJFHSA-N 442.903 2.348 30 40 IEEB C=CCN(Cc1ccc(Cl)s1)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 32503609 QAMAFDTWRWMVEO-LBPRGKRZSA-N 429.951 2.082 30 40 IEEB C=CCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O 19015251 ZKWNFFYLXXTLIV-SFHVURJKSA-N 449.486 2.233 30 40 IEEB Cc1ccc(/N=N\c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1 104308849 JYJLAZOWRAUFBK-RZSRVZAHSA-N 444.513 2.402 30 40 IEEB CC(=O)Nc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1 9403094 QUIOORUYGGUGNR-DEDYPNTBSA-N 447.473 2.020 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)c1ccc2c(c1)OCO2 9486237 XMYMFOZSIAVORK-DJCGZYENSA-N 430.507 2.326 30 40 IEEB O=C(O)CNC(=O)C[C@@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O 8763531 GFPAMSMSSWZPFE-PKOLSWDWSA-N 449.492 2.347 30 40 IEEB CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)O[C@H](C)C2)SC1=S 12938817 UFLBLSHMDVNUDM-DWGRIRGQSA-N 432.571 2.400 30 40 IEEB CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCC#N 59139840 DLSKSKWSXOCBJZ-UHFFFAOYSA-N 438.303 2.349 30 40 IEEB C=CCN(c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)S(C)(=O)=O 224557029 UZFZSWDWQHHYJX-UHFFFAOYSA-N 443.569 2.401 30 40 IEEB O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 8974451 HLQVODBTNRTSEF-BSJFBBQISA-N 446.506 2.096 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 100937631 VKIMBYGGLLRFME-YMGJWICHSA-N 434.898 2.335 30 40 IEEB N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 9500033 NWYNILCNNOXKHY-UHFFFAOYSA-N 425.919 2.185 30 40 IEEB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccc(O)c(OC)c2)N2NN=NC2=N1 10231901 CMCVEKAUBMHXLQ-GOSISDBHSA-N 437.412 2.318 30 40 IEEB CC1=CCC(C)(C)C=CC[C@]2(C)O[C@H]3O[C@@]4(C(=O)O)O[C@@](C[C@@H]2C[C@@H]1O)(C3=O)[C@]1(C)O[C@H]41 1772591142 INBKHVOJSUKTRK-TXSVKVRLSA-N 448.512 2.488 30 40 IEEB N#Cc1cccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(C4CCOCC4)[C@@H]3CO)cc2)c1 72321549 FEYRUJBJFCDPQC-FYYLOGMGSA-N 435.480 2.250 30 40 IEEB biogenic,in-vitro CS(=O)(=O)CC[C@H](N/C=C1/C(=O)Oc2ccccc2C1=O)c1nc(-c2ccco2)no1 1547200777 FGICUDPRIVLLPW-CMPYXILNSA-N 443.437 2.081 30 40 IEEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21 101307273 WLCRMXXTEKUURS-VQQBODKTSA-N 446.934 2.205 30 40 IEEB O=C(COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)N1CCOCC1 409016119 UPWYXRVDIODDFP-NDENLUEZSA-N 429.389 2.187 30 40 IEEB CCOC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409346315 JZSURBLUTOYVDR-UHFFFAOYSA-N 446.803 2.488 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1OC 102505188 XMCVEFJSELXDDQ-NHFXJNLRSA-N 425.485 2.472 30 40 IEEB COc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)cc1 261508480 TUACEEUEOQUMSU-OAHLLOKOSA-N 438.502 2.429 30 40 IEEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 9580233 OYWBCXJSNRFLAO-KXUCEINESA-N 436.536 2.321 30 40 IEEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCC(=O)O)C(=O)[C@@]12C 103147037 GRSFRYUXQZOMIM-NCSHYYEOSA-N 429.425 2.023 30 40 IEEB biogenic C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1)C2=O 108848517 HRLANAQNEKYNDO-YGKZAACZSA-N 440.500 2.366 30 40 IEEB Cc1cc(C)n(-c2ccc(=O)n(C3CCN(c4nc5c(cc4C#N)COCC5)CC3)n2)n1 1775970718 PZYDVUWBSTZCMU-UHFFFAOYSA-N 431.500 2.227 30 40 IEEB Cc1noc(C)c1S(=O)(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 12541577 UWDVFCQNWCKNRF-UHFFFAOYSA-N 426.520 2.343 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)c1ccc2c(c1)OCO2 8990850 OXCLQDOIDOJOCU-LDWQBRBQSA-N 434.470 2.470 30 40 IEEB COc1cc(Cl)ccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21 9234377 LATCWRORISOGNE-YSNXJGNNSA-N 446.934 2.205 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 101315793 ZPFSHESKWVZYMK-APPTVTTBSA-N 437.326 2.460 30 40 IEEB C[C@H](c1ccc(F)cc1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 12768892 FANLFZDXOZZTGM-QGZVFWFLSA-N 444.532 2.223 30 40 IEEB C=CCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccc(C)cn3c2=O)SC1=S 16734532 RNAKHKDGHLTHOA-VBKFSLOCSA-N 441.582 2.142 30 40 IEEB Cc1sc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(C#N)c1C 21588004 XQZTVBZYGREVJS-MRXNPFEDSA-N 445.522 2.275 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCCN(c3nc4cc([N+](=O)[O-])ccc4[nH]3)CC2)cc1 97163896 QYKVFWIOZAVPDE-UHFFFAOYSA-N 426.458 2.244 30 40 IEEB O=C(ONCc1ncccc1C(F)(F)F)C(=O)ONCc1ncccc1C(F)(F)F 95917993 ALDIYSDCOPKAGS-UHFFFAOYSA-N 438.284 2.310 30 40 IEEB CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCNC=C2C(=O)CC(C)(C)CC2=O)CC1 102437657 IRBLVIKOYLQEOW-UHFFFAOYSA-N 449.551 2.389 30 40 IEEB COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1 8817731 ZZQDMYOSCYDGJN-YDJIHCHBSA-N 426.469 2.432 30 40 IEEB C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 8920658 PUWPWPPXPCHAKK-OYKKKHCWSA-N 447.455 2.226 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 225600665 IUTWLUHLINNGCR-UHFFFAOYSA-N 445.541 2.433 30 40 IEEB CCOC(=O)[C@@](C#N)(CN1CCCCC1)C[C@](C#N)(CN1CCCCC1)C(=O)OCC 4778107 XKQGEXLNTGCZQY-GOTSBHOMSA-N 432.565 2.494 30 40 IEEB O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OCC(=O)N3CCC[C@H]3C(=O)O)ccc21 8789939 YOWHBXKWZNEWRN-DMOKECBHSA-N 437.404 2.486 30 40 IEEB biogenic Cc1nc(SCC(=O)Nc2cccc(C#N)c2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525764 DEMXCMNAINSSIG-UHFFFAOYSA-N 438.513 2.057 30 40 IEEB COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1 21334083 VLJVEODFXIERRF-KRJGEVQMSA-N 426.498 2.459 30 40 IEEB Cc1c(C(=O)N2CCOC[C@H]2C)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 69840663 APSJQVBWMZZHJA-MRXNPFEDSA-N 443.511 2.266 30 40 IEEB C[C@@H](Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O 409404131 CIXCUQNSWHQMDV-OWWRBYITSA-N 433.258 2.442 30 40 IEEB CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409410161 ZSRMVJBFGFLEIO-BIPCEHGGSA-N 427.413 2.066 30 40 IEEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1 9185020 WCBKJTAHTMNAPA-NHFXJNLRSA-N 442.468 2.051 30 40 IEEB O=C(N[C@H](COCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 213882311 FENPPJIIQWZISH-GOSISDBHSA-N 426.425 2.105 30 40 IEEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1C 4039384 WWGCOWUUSPGSLG-IBGZPJMESA-N 440.500 2.343 30 40 IEEB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccccc1C(=O)N1CCOCC1 13896996 LJBAANIZQDFYPB-FCDQGJHFSA-N 436.428 2.258 30 40 IEEB C=CCS(=O)(=O)N1CCC[C@@H]1c1nc(O)c2c(n1)CCN(Cc1ccc(OC)cc1)C2 19555540 ZLRQDAMOTHVNOM-HXUWFJFHSA-N 444.557 2.402 30 40 IEEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)s1 224424301 ALFKCVDWVAOLDJ-CYBMUJFWSA-N 426.545 2.372 30 40 IEEB C[C@@H](C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)(C)C2)n1cnc(C#N)n1 543650606 DJKMBKMVLPFVDJ-ZDUSSCGKSA-N 442.545 2.398 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 9291304 RQLVMMHWLSRYKP-ZJVHTTKQSA-N 437.326 2.460 30 40 IEEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 9926609 IVGIXOJIXGNNIV-GOSISDBHSA-N 440.496 2.303 30 40 IEEB C=C1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 12524206 GZZOIUXAOCRHRR-PSWAGMNNSA-N 430.552 2.486 30 40 IEEB COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1[N+](=O)[O-] 21334076 PFCBOSDQXLMOSM-KXYWVBGFSA-N 441.469 2.359 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCO)cc1OC 100302927 CPGGYKLXJDZCLC-GHNGSUTGSA-N 428.397 2.026 30 40 IEEB N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 3267792 SUQAPMQAFSXFIK-GOSISDBHSA-N 428.496 2.255 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9130719 XMDLPFIPOABZJL-IBGZPJMESA-N 443.452 2.292 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 9242916 WNRYBUBAUKUIEA-VHTNCOBCSA-N 437.326 2.460 30 40 IEEB CCOC(=O)/C(=C\c1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 9583242 CJGFEYFKGHRCPV-ATVHPVEESA-N 429.450 2.056 30 40 IEEB C[C@H]1CN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@@H](C)O1 100870772 KKZSFDBVMYHTQI-BETUJISGSA-N 432.523 2.426 30 40 IEEB CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1 6507141 XNWSRKMHOFTJDY-NRFANRHFSA-N 437.496 2.391 30 40 IEEB Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101305897 UMOQDGJZZPFBIL-RYQOADHGSA-N 439.559 2.121 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccs1 102526267 IQNFDILSXQNFSS-SELCWUDQSA-N 443.481 2.410 30 40 IEEB C=CCN(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1 224485015 SMYVUHMTZMNUGQ-UHFFFAOYSA-N 431.558 2.364 30 40 IEEB COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1 8817732 ZZQDMYOSCYDGJN-NHFXJNLRSA-N 426.469 2.432 30 40 IEEB O=C(O)CNC(=O)C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)N(Cc2ccco2)C1=O 27641919 NHIAXJUZECBJFQ-HLFJVHTESA-N 440.481 2.370 30 40 IEEB C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](O)[C@H]12 68601773 ZVRWSEZXTHNRRP-CFOKTCQFSA-N 430.497 2.308 30 40 IEEB biogenic COc1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 11907163 DSHDCRRFFWBCGC-DFBBZETLSA-N 430.935 2.129 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)n1 13730938 LXPFNFRDUDLKQN-HXUWFJFHSA-N 440.475 2.143 30 40 IEEB NNC(=S)N/N=C(\CCCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1 16953453 ZHMHAQFXCNDGIY-LGUFXXKBSA-N 425.558 2.482 30 40 IEEB Cc1nc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 585293730 LIFIJKHFZZQMTD-HNNXBMFYSA-N 441.561 2.285 30 40 IEEB C=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 10240330 RIRLRFJKQDFCJJ-AWEZNQCLSA-N 426.951 2.180 30 40 IEEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)cc1OC 6013700 YIGNKAHPQQXKBV-KQUUIZTKSA-N 432.868 2.029 30 40 IEEB C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 9170681 JRLNYQZGJYKFLA-UHFFFAOYSA-N 442.328 2.017 30 40 IEEB C#CCNS(=O)(=O)c1ccc(C(=O)NCc2cc3c(cc2OCC)C[C@@H](C)O3)cc1 12823468 RSLYFHAJFBMDEG-OAHLLOKOSA-N 428.510 2.250 30 40 IEEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCC(=O)O 12873589 QRLZYWAWVZEQOG-OSKMNGBNSA-N 434.554 2.383 30 40 IEEB biogenic CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)O[C@H]1CC(=O)C(C(C)=O)=C(O)[C@@]21C 1563326 CFUOSEIBRPBZQW-RCDICMHDSA-N 430.409 2.441 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 9436548 XTQUHJPSSYIQDF-GOSISDBHSA-N 430.388 2.321 30 40 IEEB O=C(COC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F)Nc1cc([N+](=O)[O-])ccc1F 9539676 DHLWFLJSSZEUTQ-IYNGYCSASA-N 433.314 2.325 30 40 IEEB C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccccc1 23297651 BDYJSKFBPSXJTA-JKSUJKDBSA-N 429.498 2.301 30 40 IEEB C=CCN1C(=O)[C@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 101232414 CYWYHXSWNLSWEA-ULMVMLMRSA-N 432.318 2.402 30 40 IEEB Cc1nc(C#N)c(N2CCN(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)CC2)o1 31528933 MYTJXQGVMWJVET-UHFFFAOYSA-N 429.786 2.037 30 40 IEEB CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 40441965 POPFMWWJOGLOIF-UAUJMVRESA-N 436.520 2.499 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc2c(c1)OCO2 13730484 FJPKCEIJFJMZNH-ODKNCQNMSA-N 444.534 2.369 30 40 IEEB C=CCOc1ccc([C@H]2[C@H](C(=O)OCC)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC)cc1OC 5541876 CRRWQWUFWSNPQG-VAWZGJIGSA-N 434.485 2.426 30 40 IEEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OC(C)=O)c(I)c2)S1 13881067 KKSDLWWNBMJHSI-SDQBBNPISA-N 430.223 2.323 30 40 IEEB Cn1c(CN(C(=O)CN2CCN(CCO)CC2)c2ccccc2)c(C#N)c2ccccc21 20058111 XEIRRACCZRVACT-UHFFFAOYSA-N 431.540 2.193 30 40 IEEB C[C@@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1sc2c(c1C#N)CCCCC2 24923724 PHFDOJVDQBBUSZ-IUODEOHRSA-N 439.559 2.183 30 40 IEEB COc1ccc2c(=O)c(C(=O)NCCCc3nn4c(C)cc(C)nc4c3C#N)c[nH]c2c1 78597151 RLVNYLDCTIIHCO-UHFFFAOYSA-N 430.468 2.431 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 245229948 ISEBNPVAKKZAKL-LMHDGWJKSA-N 441.572 2.221 30 40 IEEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)N1CCOCC1 409009207 BZKGDFUNZJGOSN-WSDLNYQXSA-N 429.433 2.072 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2CC(=O)N(C)C2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19587297 UBAISPJVRRXDCT-FCHUYYIVSA-N 446.551 2.242 30 40 IEEB COC(=O)/C(=N\NC(C)(C)C)[C@@H](C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl 102958521 DNMHDDPDFHRGTO-JEHRSMSHSA-N 446.287 2.207 30 40 IEEB C=CCOc1ccc([C@H]2[C@H](C(=O)OCC)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OCC)cc1OC 5541878 CRRWQWUFWSNPQG-AWWSKVOZSA-N 434.485 2.426 30 40 IEEB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)N[C@@H](C)c1ccccc1 23297657 BDYJSKFBPSXJTA-HOTGVXAUSA-N 429.498 2.301 30 40 IEEB N#Cc1ccc(S(=O)(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 72321860 FNFZGZQHKIZSDU-BRSBDYLESA-N 426.416 2.133 30 40 IEEB biogenic,in-vitro C=CCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(S(N)(=O)=O)ccc21 100874619 KFDBMDPTXKEBAW-VZCXRCSSSA-N 433.511 2.295 30 40 IEEB CCOC(=O)C1(C(=O)OCC)c2ccccc2N(C(=O)OC)[C@@H]1C#CC(OCC)OCC 988068 YXJCROKKJBPDND-GOSISDBHSA-N 447.484 2.408 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 9045724 RMAZZUUXNXXLIX-JQQZHOSQSA-N 426.560 2.347 30 40 IEEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(OCC)c2)C1=O 409124390 HCKADNIMFNSEES-KPKJPENVSA-N 425.235 2.390 30 40 IEEB Cc1ccc(CNC(=O)CO/N=C/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3290272 PGCXEMUQKWDCIV-AFUMVMLFSA-N 435.484 2.050 30 40 IEEB COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3cccc(SC)c3)N2)cc1OC 71282243 GYSUUWZQJCJINA-BFTVFPACSA-N 441.513 2.232 30 40 IEEB CC(C)n1c(SCC(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)nnc1N(C)C 72313690 UATSHZRFYZVNKT-SFHVURJKSA-N 427.578 2.426 30 40 IEEB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3oc(C)c(C)c3C#N)CC2)cc1 9995560 HTRYBKBLKYEJNI-UHFFFAOYSA-N 430.530 2.412 30 40 IEEB N#Cc1c(COC(=O)c2sccc2S(=O)(=O)N2CCOCC2)cn2ccccc12 14183567 NLXLXSGOIVIOMZ-UHFFFAOYSA-N 431.495 2.250 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)[C@H]1CCCO1 105348898 ZQQMDVTXFHNMRT-IFMMWNIESA-N 445.360 2.230 30 40 IEEB Cc1ccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] 9553793 QKHJBNZTHXPDKX-HMMYKYKNSA-N 427.402 2.069 30 40 IEEB CC(=O)Nc1ccc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)cc1 11346480 BNRDWOXXYLNKMF-DHZHZOJOSA-N 441.406 2.484 30 40 IEEB COC(=O)C(=O)N[C@H](n1nnc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)F 101673066 MQWIHJGWZLDZND-LLVKDONJSA-N 434.243 2.390 30 40 IEEB C=CCN1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1 67262643 FGRWSOUATGDGET-UHFFFAOYSA-N 434.525 2.418 30 40 IEEB Cc1nn(C)c(C)c1S(=O)(=O)/N=C(\O)c1cc(I)ccc1F 84012316 NKDUEVGXQZLGJY-UHFFFAOYSA-N 437.234 2.474 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 101308691 BYGNTYNSYDLWQW-ZJJJRPFJSA-N 437.326 2.460 30 40 IEEB C=C1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C[C@H]1n1[nH]c(=O)n(Cc2ccccc2)c1=O 105507490 NFPGEIZVAHSMNV-SLFFLAALSA-N 430.464 2.083 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@]12C(=O)N(C)c1ccccc12 20308298 AHRVMGWKNSYHQE-XMMPIXPASA-N 435.480 2.053 30 40 IEEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1 32777018 JIJMKZIIBPTGOJ-UHFFFAOYSA-N 428.562 2.322 30 40 IEEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 101316532 XYVVKMQJERFTOD-JLBUNGTFSA-N 429.469 2.195 30 40 IEEB COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)N2)cc1OC 72400588 OKDNZGOZHJXRAM-XHADFYDMSA-N 429.864 2.164 30 40 IEEB Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)n(C[C@@H]2CCCO2)c1C 36385107 IXDZJRREFLWQDM-SFHVURJKSA-N 439.516 2.145 30 40 IEEB Cn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1 13810351 KXNUAQVGRMHPRT-UHFFFAOYSA-O 428.877 2.192 30 40 IEEB O=[N+]([O-])c1cc/c(=N/N=C2/C=C/C(=N\N=c3\ccc([N+](=O)[O-])c[nH]3)c3ccccc32)[nH]c1 18145026 HTDOIGBCVLANHK-QFFDILLMSA-N 430.384 2.339 30 40 IEEB COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)cc1OC 30874791 ZDZIHJOZVYNZAZ-UHFFFAOYSA-N 438.937 2.054 30 40 IEEB COCCn1/c(=N\C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102920092 DBOJUNKJJQDEPM-OOAXWGSJSA-N 431.427 2.356 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c(OC)c1 13722606 DIIDTIPLTDSEEU-FQEVSTJZSA-N 442.468 2.207 30 40 IEEB COc1ccccc1C/N=C(\O)COC(=O)CNS(=O)(=O)c1ccc(/N=C(\C)O)cc1 15979769 BAUVRNFXVDBKAV-UHFFFAOYSA-N 449.485 2.281 30 40 IEEB CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)c1=O 24874841 IWUXHHVCPAYIOS-UHFFFAOYSA-N 426.860 2.474 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c1C 102861713 XUMLHYPVHUKNGB-WENBPLFZSA-N 425.485 2.401 30 40 IEEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I 9324075 VKOZXRMFJYYRDF-KPKJPENVSA-N 443.218 2.424 30 40 IEEB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCCc2n[nH]c(N)c2C#N)c1 9350331 MTOFZKLAYMUTLL-UHFFFAOYSA-N 438.513 2.051 30 40 IEEB CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)nc1N 9467622 GKDUSILDPARATI-UHFFFAOYSA-N 449.876 2.035 30 40 IEEB CCN(CC)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 9488725 ZJROHENWEBCPKV-PYCZEHKTSA-N 437.587 2.313 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c(O)c1 20309634 BBRYTCVRUOWBCK-IBGZPJMESA-N 441.440 2.449 30 40 IEEB COc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1C(=O)O 226856885 FXTRPSDCDBGJDC-UHFFFAOYSA-N 427.390 2.463 30 40 IEEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)c1 6160683 KQGFZMVGADOEEK-NHFXJNLRSA-N 425.485 2.472 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCN(Cn3ncn(-c4ccccc4)c3=S)CC2)cc1 12513843 WJNRGDNOEZHJFW-UHFFFAOYSA-N 440.554 2.239 30 40 IEEB O=C(c1cccc(-n2cnnn2)c1)N1CCN(C/C(O)=N/c2ccccc2Cl)CC1 12689812 DLNHHOJRZUERJQ-UHFFFAOYSA-N 425.880 2.362 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N(C2=CCCCC2)C2CC2)CC1 14140391 DUDKOASNNTWLOJ-UHFFFAOYSA-N 428.558 2.313 30 40 IEEB CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Sc1ccccc1C#N 36393909 YEBKTPNQGPZGGO-INIZCTEOSA-N 443.550 2.085 30 40 IEEB C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(SC)cc3)NC(=O)N2)CC1 67287060 INKNWEUWHNJHRO-HXUWFJFHSA-N 430.574 2.383 30 40 IEEB O=C1C/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c2ccccc21 102934617 YCMBDEIYVXPSKD-FXBPSFAMSA-N 430.442 2.018 30 40 IEEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4nnc(CO)c4C3)c2)c1 590607981 HHOCHKPSCDTLDN-UHFFFAOYSA-N 431.452 2.005 30 40 IEEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(C)c1ccc(Br)cc12 8748016 NVWWOOLYBSDFJE-HXUWFJFHSA-N 447.285 2.434 30 40 IEEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23107296 ZVMAKOUCDUZUAM-LJQANCHMSA-N 430.867 2.479 30 40 IEEB C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O 4249502 RGSQKVGZDZDVMF-CQSZACIVSA-N 425.489 2.278 30 40 IEEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 9425070 XNGSMRVCBRNQCC-QGZVFWFLSA-N 431.466 2.122 30 40 IEEB O=C(C[C@H]1S/C(=N/N=C2\CSC(=O)N2)NC1=O)Nc1ccc(Br)cc1 9428219 FPKXACRVVIBRQT-SECBINFHSA-N 442.320 2.135 30 40 IEEB O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 9449975 ZLSCFQFTIAYTIY-DQBSXFRDSA-N 430.551 2.405 30 40 IEEB NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccc(Cl)c([N+](=O)[O-])c2)C1=O 12275896 ANQMSNIWNSUCFH-ZHZULCJRSA-N 447.820 2.414 30 40 IEEB C=CCOc1ccc([C@@H]2[C@H](C(=O)OCC)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OCC)cc1OC 5541874 CRRWQWUFWSNPQG-GJPOJAMWSA-N 434.485 2.426 30 40 IEEB COc1cccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 9187539 YZHLEDGTSBGAOD-ZSBAHVMLSA-N 446.550 2.371 30 40 IEEB Cc1noc(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 9284440 OFVPHMPZFAGOAC-UHFFFAOYSA-N 448.501 2.338 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccncc1 20676233 UGEYKWIJIMXCAZ-LJQANCHMSA-N 436.468 2.057 30 40 IEEB C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](C)NC(=O)c1ccccc1F 32579268 SJGAANDORBJWFC-AWEZNQCLSA-N 433.509 2.045 30 40 IEEB COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCO)cc(Br)c1O 102692096 ONTJHRYHQTWMMD-LBFFYKKLSA-N 438.230 2.170 30 40 IEEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-] 9013198 GERHWCJSZRVCRO-IBOXJLQUSA-N 427.325 2.009 30 40 IEEB COc1ccc([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)N2CCOCC2)cc1 23107474 KHJHWALXZLGUMT-HXUWFJFHSA-N 442.903 2.348 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C 33939952 HFRKEIRSJBYMLJ-XFCVNHLCSA-N 443.588 2.323 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 101315143 PKSUJAFQXSTLIR-IEFMBFDVSA-N 434.898 2.335 30 40 IEEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc([N+](=O)[O-])cc1 18068001 ZIJVXICOKDKWDP-AFUMVMLFSA-N 447.455 2.410 30 40 IEEB C=CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1nc2ccccc2s1 18233006 URDLUPWGUMMMJS-UHFFFAOYSA-N 446.554 2.489 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1 102886012 BQDMFRTUBXPGJS-LFVOPCPISA-N 442.424 2.034 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1/C=N/Cc1ccco1 408530258 DPQXPCBFUGGBPU-VVSAQIQQSA-N 437.193 2.354 30 40 IEEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)cc1OC 8809414 AHFTXDCJTPCLBA-WYMPLXKRSA-N 448.483 2.243 30 40 IEEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(CC(=O)NC(C)(C)C)CC3)c2C#N)C1 32539327 UKSIYZRFTPJOBJ-OAHLLOKOSA-N 431.606 2.215 30 40 IEEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 9451430 NSTYHAKSRXUGOL-RRPDAFEBSA-N 432.296 2.103 30 40 IEEB Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)o1 16956254 IGVHCUWJXJLCDG-LSHDLFTRSA-N 426.864 2.483 30 40 IEEB COc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)cc1F 32539034 DIUPKOSAWGIQCH-UHFFFAOYSA-N 448.520 2.375 30 40 IEEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1OC 20673788 IXZFNLZNBXFUTG-GOSISDBHSA-N 437.500 2.477 30 40 IEEB COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)CCC(=O)O)cc2)c1 22528003 PNSDGELCMVCJJS-XKZIYDEJSA-N 449.485 2.210 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2CN(CC3CCOCC3)[C@H]3c4ccccc4OC[C@@H]23)CC1 1772595812 MEFLWODBSNYQKX-GPXNEJASSA-N 425.573 2.425 30 40 IEEB C#CCSc1nc2ccccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889139449 NELLABASUINMLR-KRWDZBQOSA-N 432.505 2.241 30 40 IEEB Cc1nn(C/C(N)=N/OC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c(C)c1[N+](=O)[O-] 36612157 CEJDBIYNHFULFQ-UHFFFAOYSA-N 429.359 2.016 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccco1 102559639 HADNUOLGPNWLHZ-IBOXJLQUSA-N 436.258 2.473 30 40 IEEB Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1cccc(Cl)c1N1CCOCC1 40115071 OKODILWRJKMFPD-UHFFFAOYSA-N 426.864 2.286 30 40 IEEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OCC 408591201 IZMVFEUUZXREKJ-KPKJPENVSA-N 425.235 2.390 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cnn(-c4ccccc4)c3)CC2)cc1 11581869 XURDUOKHTTUNLA-UHFFFAOYSA-N 449.536 2.461 30 40 IEEB N#Cc1c2n(c(=O)n(Cc3nnc(-c4ccc(Br)cc4)o3)c1=O)CCCCC2 12689349 RMSCVCVAVGPABV-UHFFFAOYSA-N 442.273 2.469 30 40 IEEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 13728505 BLACJGNZIHGWEI-FQEVSTJZSA-N 441.459 2.140 30 40 IEEB C[C@@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1)N1CCCC1 19079816 JCFVFIUFPYPGDO-FQEVSTJZSA-N 438.572 2.209 30 40 IEEB COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(Cl)c3)N2)cc1OC 71281760 YQLGLCJTHHMJGK-GQLBNTDBSA-N 447.854 2.303 30 40 IEEB COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21 9580306 KTIFXPMXSGDWAX-GYHHZVRZSA-N 430.935 2.129 30 40 IEEB O=C1CSC(N/N=C2\S[C@H](CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)=N1 9914796 RIEKCVWRQKQMHX-GTOLFZDISA-N 428.495 2.487 30 40 IEEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nn(CC)c2C)[C@@H]1c1cnn(C)c1C 20606193 QHYXBZBGLJAEPD-FQEVSTJZSA-N 442.564 2.482 30 40 IEEB C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c(=O)c2c1 20718834 FLUZDCBPTCGHBR-UHFFFAOYSA-N 448.523 2.321 30 40 IEEB CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 81125369 XSFJVAJPIHIPKU-UAUJMVRESA-N 434.504 2.275 30 40 IEEB in-man CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1C 102862615 FPAWBGGEXJFZQJ-WENBPLFZSA-N 440.500 2.187 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 33939818 ISEBNPVAKKZAKL-GBHCNSOCSA-N 441.572 2.221 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)c1C 102519113 WHSNCFKNVQXCTR-CQGUWYRNSA-N 429.473 2.303 30 40 IEEB CS(=O)(=O)CC[C@@H](N/C=C1\C(=O)Oc2ccccc2C1=O)c1nc(-c2ccco2)no1 1547211706 FGICUDPRIVLLPW-YBEMTRGBSA-N 443.437 2.081 30 40 IEEB CC(=O)Nc1ccc(/C(C)=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 9296681 KTKNVVZILBGRJE-JVWAILMASA-N 438.536 2.493 30 40 IEEB CNC(=O)c1ccc(CN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C2CC2)cc1 26123455 NRBKQHZEDPBJAX-UHFFFAOYSA-N 440.525 2.043 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1cccnc1 408538147 YVPRPCBVSYCKBY-CYBMUJFWSA-N 434.193 2.288 30 40 IEEB CCOC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1 20647951 DGCIYSRSCSLRED-UHFFFAOYSA-N 438.484 2.276 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(F)cc2)cc1 102436572 GXAHLTACYSKRLY-MRJHHRETSA-N 439.487 2.161 30 40 IEEB CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 9373942 GGPFWLNFKLUGBE-ICDFRGRZSA-N 437.496 2.482 30 40 IEEB COc1cc(OC)c(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310142 KTQVUMHQQVFYFY-BHUPGPESSA-N 430.935 2.369 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)[C@H]1CCCO1 105348894 ZQQMDVTXFHNMRT-FXGRJCKZSA-N 445.360 2.230 30 40 IEEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 9581094 IAKXZFLSAKKFCH-PWQQTYEBSA-N 444.534 2.302 30 40 IEEB C=C(C)Cn1c(N2CCN(Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952573 HILXDZKANPDLKI-UHFFFAOYSA-N 446.914 2.114 30 40 IEEB Cc1c(C(=O)NC[C@@H]2CCCO2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 71889505 YZBXXAAHQZUEME-IBGZPJMESA-N 443.511 2.314 30 40 IEEB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccc(F)cc3)CC2)cc1 13030259 BKWONRONAJDNBG-UHFFFAOYSA-N 444.532 2.387 30 40 IEEB CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2c1c(=O)n(C)c(=O)n2C 35312946 WYSAODSRXSTQSO-UHFFFAOYSA-N 446.558 2.125 30 40 IEEB O=[N+]([O-])c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(/C=N/n2cnnc2)c1 59488609 NXQRLWXMGQRXBB-BHGWPJFGSA-N 435.444 2.119 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101303662 WNRYBUBAUKUIEA-JZROHQOYSA-N 437.326 2.460 30 40 IEEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1 9140672 JKAZZGXNDXWBLI-CPNJWEJPSA-N 449.445 2.360 30 40 IEEB COc1ccccc1N(CCC#N)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 3286590 VQPAMVHLIYDCHW-QHCPKHFHSA-N 434.452 2.172 30 40 IEEB COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 9302116 HYCZGOVZKMNNBH-SELCWUDQSA-N 430.457 2.289 30 40 IEEB COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1 9409583 PXFVBHGQEHITAO-BSJFBBQISA-N 446.506 2.339 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 9424684 XTQUHJPSSYIQDF-SFHVURJKSA-N 430.388 2.321 30 40 IEEB CCc1nc(N2CCN(C(=O)CNCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2 9435847 LTBIDCJSEHIAQG-UHFFFAOYSA-N 437.544 2.398 30 40 IEEB N#Cc1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1 3320170 DFBAXRVNAKBMGZ-UHFFFAOYSA-N 433.511 2.202 30 40 IEEB COc1ccc(CNC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 5494130 LWQFUZHWEAAJQT-ZWKOTPCHSA-N 431.539 2.115 30 40 IEEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC(F)F 12566017 RIWGMGHFONCKNW-OAHLLOKOSA-N 433.411 2.259 30 40 IEEB CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=N/NC(N)=S)cc2OCC)cc1 13747241 QEVVHFVPZJQVRG-FSJBWODESA-N 444.513 2.447 30 40 IEEB C#CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(S(N)(=O)=O)ccc21 100875783 HZWAWBLVUDXUAH-UZYVYHOESA-N 428.520 2.334 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311884 RUBUSLNPLHEACF-JUIQWEOTSA-N 437.326 2.460 30 40 IEEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c1C 9271253 HRQOWGRYRZGXGQ-LJQANCHMSA-N 440.500 2.343 30 40 IEEB Cc1cncc(C(=O)NCCc2ccc(S(=O)(=O)/N=C(\O)NC3CCCCC3)cc2)n1 77287239 UARTXGOLEHZWRF-UHFFFAOYSA-N 445.545 2.283 30 40 IEEB in-vitro COc1ccc(OC)c(NC(=O)C[C@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)c1 71280095 VXBSZTOOZCJKRC-CNPYVQQSSA-N 429.864 2.164 30 40 IEEB Cc1cccc(C)c1NC(=O)[C@@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/NC(N)=S 104282613 IGFALKNNOCNHBX-VFJBASBCSA-N 437.525 2.238 30 40 IEEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3ncn(C)n3)C[C@H]1C)C2=O 604404153 DJTPFHFSUHHWKX-FIKIJFGZSA-N 446.891 2.125 30 40 IEEB biogenic CC1(C)Cc2c(C#N)c(SCC(=O)NCc3ccco3)nc(N3CCNCC3)c2CO1 9576704 OSUIBASFXKOVTE-UHFFFAOYSA-N 441.557 2.216 30 40 IEEB C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1sc2c(c1C#N)CCCCC2 18434905 PHFDOJVDQBBUSZ-DOMZBBRYSA-N 439.559 2.183 30 40 IEEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 32760493 QQRVDLLIDGHAAD-UHFFFAOYSA-N 437.500 2.060 30 40 IEEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCCCN1CCCC1=O 32943392 AWJCKXOEKQOPIB-UHFFFAOYSA-N 447.536 2.403 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1OC 5799803 CMVBMKWWKNIIOC-YDJIHCHBSA-N 425.485 2.472 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 9293182 RQLVMMHWLSRYKP-BCJLPTRNSA-N 437.326 2.460 30 40 IEEB Cc1ccc(-n2c(=O)/c(=C/c3ccccc3OC(F)F)s/c2=C(\C#N)C(N)=O)c(C)c1 33412977 VGHYAHLJSBRSHJ-OZYKSPEASA-N 441.459 2.106 30 40 IEEB C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(SC)cc3)NC(=O)N2)CC1 67287063 INKNWEUWHNJHRO-FQEVSTJZSA-N 430.574 2.383 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 13689955 OMRXWXKOQHUXRR-LJQANCHMSA-N 428.464 2.076 30 40 IEEB COC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409355466 DGJGBVMKWYMBCL-UHFFFAOYSA-N 432.776 2.098 30 40 IEEB Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2cccc(Br)c2)c(O)c2ccccc21 100353779 GFBTVPDBMJVYIT-UHFFFAOYSA-N 440.257 2.309 30 40 IEEB C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1 10907929 KACNRXWEGBKVOM-UHFFFAOYSA-N 429.542 2.260 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Cc3n[nH]c(=O)n3-c3ccccc3F)C2)cc1 225551215 QUCMCCUHLYILKJ-MRXNPFEDSA-N 441.488 2.215 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 245229949 ISEBNPVAKKZAKL-PHGOAHNDSA-N 441.572 2.221 30 40 IEEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 2354596 HBYRCTZTHWJEDF-UHFFFAOYSA-N 449.583 2.495 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1C 9019876 CXTFKSUGWUDGBP-NRFANRHFSA-N 437.496 2.309 30 40 IEEB C[C@@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12801763 XLZLZXCPDKZTAT-IBGZPJMESA-N 426.542 2.328 30 40 IEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1cc([N+](=O)[O-])cc(Br)c1O 100237588 BJUZHLVXPFXLHR-QVWIBZRASA-N 432.230 2.450 30 40 IEEB CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C(=O)C1 100570302 OXCGAYAMCIRMCL-UHFFFAOYSA-N 431.964 2.458 30 40 IEEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 102883350 BQGKSXHWHZBULV-HFEWCJDKSA-N 446.507 2.397 30 40 IEEB C=CCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)s1 224409537 GBBOOEQLDIBRIP-UHFFFAOYSA-N 440.572 2.231 30 40 IEEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(N(CC)CC)cc1 9489363 IWVDHLURKJFMSA-LJQANCHMSA-N 438.528 2.491 30 40 IEEB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 32911907 CJXQNLVCNSSERB-IBGZPJMESA-N 433.917 2.432 30 40 IEEB CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 58209303 OZLOLILGISDPOB-AEFFLSMTSA-N 434.562 2.036 30 40 IEEB CN(C(=O)CN1C(=O)N[C@](C)(CCc2ccc3c(c2)OCO3)C1=O)C1(C#N)CCCCC1 58294892 VTOGKOIOFNXLRL-JOCHJYFZSA-N 440.500 2.343 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 100937878 WSTCUESNIBAYAD-HXQHOIESSA-N 436.433 2.172 30 40 IEEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1 102691928 RUVGDQJNKFUXAI-YDJIHCHBSA-N 426.469 2.351 30 40 IEEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O)[C@@H]1C[C@@H]31 408919217 UYRAFOGMMRAYLI-KPRRGPHJSA-N 432.230 2.450 30 40 IEEB Cc1cccc(CCNC(=O)Cc2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 9860544 ZEYZMLCTOSPPRN-PMACEKPBSA-N 443.594 2.386 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1 24147682 MSWCRLNLNLQQRU-VWLOTQADSA-N 449.507 2.356 30 40 IEEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccco2)C(=O)C(=O)N1CCCN1CCOCC1 102859509 DTFNFPKFMPJLJM-YDJIHCHBSA-N 426.469 2.432 30 40 IEEB COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 9579785 NKFYELFZYBBPRR-HXUWFJFHSA-N 444.539 2.356 30 40 IEEB O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 13541274 IPIQRDFSBBIIRR-ORQRPPJRSA-N 430.935 2.192 30 40 IEEB Cc1ccc(S(=O)(=O)N/N=C/C(Br)=C(/Br)C(=O)O)cc1 17107635 MWDQHNYDQHYRKE-CHPBBVCSSA-N 426.086 2.345 30 40 IEEB CC1=CCC(C)(C)C=CC[C@]2(C)O[C@H]3O[C@@]4(C(=O)O)O[C@@](C[C@@H]2C[C@@H]1O)(C3=O)[C@]1(C)O[C@@H]41 1772591140 INBKHVOJSUKTRK-FFMZCGJFSA-N 448.512 2.488 30 40 IEEB COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 9487284 DSHDCRRFFWBCGC-FLPSZODASA-N 430.935 2.129 30 40 IEEB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1cccs1 12892767 XTEVFRUJOHFIGN-IBGZPJMESA-N 446.598 2.440 30 40 IEEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 101288138 LZATXVLIHHAUMT-HOGKFDNTSA-N 449.507 2.400 30 40 IEEB COc1ccccc1CN1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 9187044 QDAWNXMJVRJHHS-AEPNEWLMSA-N 446.550 2.371 30 40 IEEB CCCCc1nc(N2CCN(C(=O)C(=O)OCC)CC2)c(C#N)c2c1COC(C)(C)C2 95478606 MXWCHNVMVNICDL-UHFFFAOYSA-N 428.533 2.359 30 40 IEEB COc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101306902 UPFYHTYAMDTRLR-AUSANRGPSA-N 432.523 2.376 30 40 IEEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1 102890379 BLZOSXNEUAYKAC-LFVOPCPISA-N 426.425 2.334 30 40 IEEB COCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222211 IDNOOSXEOROUOU-SZXQPVLSSA-N 443.463 2.225 30 40 IEEB COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)c1OC 13724380 UFYGVMJAGQXQLJ-IBGZPJMESA-N 442.516 2.194 30 40 IEEB C=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19015629 SNZGLSHPSGWYDD-HXUWFJFHSA-N 443.507 2.161 30 40 IEEB Cc1c(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2c(O)[nH]c(=O)sc2=O)cnn1C 71785152 OCWSJNADSNGUBR-CMDGGOBGSA-N 435.465 2.293 30 40 IEEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OCC 408591681 JXQDPWKBIPUGBK-WUXMJOGZSA-N 425.235 2.390 30 40 IEEB CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409407583 MUQIOAILTYILAQ-ZBERQUOHSA-N 442.468 2.175 30 40 IEEB C=CCN1C(=O)NC(=O)/C(=C2\C[C@@H](c3ccc4c(c3)OCO4)N(c3ccccc3)N2)C1=O 9446545 KRSGXIFCLIMEBA-IMGOXIFKSA-N 432.436 2.390 30 40 IEEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@]12C(=O)N(C)c1ccccc12 9557514 PKSSLOBCJQRYBS-SXBQZSJRSA-N 448.475 2.365 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 100431307 MDMFAGFHCFEVOC-SDYYUIKVSA-N 449.551 2.088 30 40 IEEB Cc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1 5956425 JYJLAZOWRAUFBK-ONQXJIKTSA-N 444.513 2.402 30 40 IEEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 9077096 VARMIWMFWUWZJZ-SFHVURJKSA-N 426.256 2.187 30 40 IEEB C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)c1 16559071 GDKVVOVVFWNVHT-UHFFFAOYSA-N 427.438 2.014 30 40 IEEB N#Cc1cccc(S(=O)(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1 72321857 WIUIFLZWAFPYQZ-BRSBDYLESA-N 426.416 2.133 30 40 IEEB biogenic,in-vitro CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1cccc(S(=O)(=O)N2CCOCC2)c1 100846311 XMQQIXLHJYDQPI-DJFICNOQSA-N 426.502 2.349 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)c1C 102519121 WHSNCFKNVQXCTR-BDBAMQCISA-N 429.473 2.303 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1OC 102892953 WEJCWXYUYOUUFG-GHNGSUTGSA-N 433.482 2.196 30 40 IEEB COC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3cc(C)cc(C)c3)o2)C1=O 409020480 PTIKCMWVHZAOAP-VCHYOVAHSA-N 437.452 2.112 30 40 IEEB Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CN3CCN(c4ccccn4)CC3)c2c1C#N 9410973 JFEKLNOZSBJUIG-LJQANCHMSA-N 442.523 2.012 30 40 IEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@]23C(=O)N(C)c2ccccc23)cc1 9556808 CHLQWIMXDFTCOS-DEOSSOPVSA-N 436.464 2.441 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 13684766 IUMOPESCVWHCFF-FQEVSTJZSA-N 442.491 2.087 30 40 IEEB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O 16694646 ZLOYCZBFXYTSHF-IBGZPJMESA-N 442.526 2.361 30 40 IEEB C=CCn1c(SCC(=O)NC2(C#N)CCCCCC2)nnc1[C@@H]1CCS(=O)(=O)C1 32906998 RIVSZYRJOSOOMI-OAHLLOKOSA-N 437.591 2.191 30 40 IEEB N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 13137226 AJMSFBXLHKFXHF-UHFFFAOYSA-N 439.449 2.425 30 40 IEEB Cc1c(/N=N\c2ccccc2)c(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N 104308844 UPWGPMLIPLXQSD-UMEOLHAOSA-N 430.486 2.094 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)[C@H]1CCCO1 105349302 RMOXPADIDZBKBE-BOSFGOSBSA-N 434.461 2.486 30 40 IEEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OCC 409212430 PZAOCMSMTFVZFF-JJBLJPBOSA-N 444.509 2.429 30 40 IEEB C=CCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952547 WRDZSFBUPVSGQB-UHFFFAOYSA-N 449.342 2.238 30 40 IEEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@H]3CCCO3)[C@@H]2SC)cc1OC 62716397 LANOMKXHHFGGHX-LRTDBIEQSA-N 435.498 2.368 30 40 IEEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223467789 UUXWZXAAHNXXPD-NRFANRHFSA-N 447.532 2.089 30 40 IEEB N#Cc1c(CCCNC(=O)N[C@@H]2CCN(c3ccccn3)C2)nn(-c2ccccc2)c1N 511399094 OUWXYYVCTNSXSX-QGZVFWFLSA-N 430.516 2.232 30 40 IEEB CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C 253697480 FPVRUILUEYSIMD-HRNPSDPCSA-N 434.504 2.467 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1OC 8859886 WQYRXCVHLHYDGH-HXUWFJFHSA-N 442.468 2.207 30 40 IEEB CCOc1ccc(NC(=O)/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 8951818 ZAFOEJXSDPOZHC-PXYXSCDOSA-N 445.479 2.287 30 40 IEEB biogenic Cc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)o1 9339999 MENAMCGIAKXJGD-GROYHEBESA-N 431.514 2.415 30 40 IEEB CC(=O)Nc1ccc(N/N=C2/C(=O)c3ccc(NC(C)=O)cc3C=C2S(=O)(=O)O)cc1 136713506 GEVTUUXWABQZJZ-LYBHJNIJSA-N 442.453 2.497 30 40 IEEB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccsc3)c2=O)=C(C#N)[C@H]1c1ccsc1 3663017 OTAXFTAHIYIILJ-XIEDVDOYSA-N 441.559 2.024 30 40 IEEB COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 2285248 GEYRYXFGXRVKNK-LJQANCHMSA-N 448.502 2.465 30 40 IEEB N#Cc1ccc(C[N+]2(C[C@H](O)COC[C@@H]3COc4ccccc4O3)CCOCC2)cc1 3169755 RROUJLJBFJVDRL-FCHUYYIVSA-N 425.505 2.123 30 40 IEEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cccc(OCCS(C)(=O)=O)c1 60341233 OCKKDTUJHNUHSW-UHFFFAOYSA-N 441.513 2.213 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 245230134 MDMFAGFHCFEVOC-RZFRIWOHSA-N 449.551 2.088 30 40 IEEB N#Cc1ccc(S(=O)(=O)CC(=O)OCC(=O)c2ccc(Br)cc2)cc1C#N 2594357 ZNIFAGKQTYDQLW-UHFFFAOYSA-N 447.266 2.392 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1C 9019045 CXTFKSUGWUDGBP-OAQYLSRUSA-N 437.496 2.309 30 40 IEEB CCCCOc1cccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 9421911 HYSBNZPIZJDCSW-SFJAUFLASA-N 440.543 2.332 30 40 IEEB N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 3267791 SUQAPMQAFSXFIK-SFHVURJKSA-N 428.496 2.255 30 40 IEEB CCOC(=O)C1=C(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)NC(=O)N[C@H]1CC 12746901 OLNUQXQVKCWLMQ-AWEZNQCLSA-N 426.429 2.316 30 40 IEEB C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccc(NC(=O)C2CC2)cc1 23103108 AXEWDRDBIXTPNT-HNNXBMFYSA-N 440.525 2.405 30 40 IEEB CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Sc1ccccc1C#N 36393908 YEBKTPNQGPZGGO-MRXNPFEDSA-N 443.550 2.085 30 40 IEEB O=C(C[C@H]1S/C(=N\N=C2\CSC(=O)N2)NC1=O)Nc1cccc(C(F)(F)F)c1 13686080 QKJZCTCLCNDBON-SECBINFHSA-N 431.421 2.392 30 40 IEEB CCn1c(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555661 NTIFWXQCPPAVDJ-UHFFFAOYSA-N 445.479 2.022 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 100430874 ISEBNPVAKKZAKL-QNFRPBLGSA-N 441.572 2.221 30 40 IEEB COCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12 2256739 CDMJCCZXHHLOOM-BRJLIKDPSA-N 434.456 2.226 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccc2c(c1)OCO2 9486234 XMYMFOZSIAVORK-BSJFBBQISA-N 430.507 2.326 30 40 IEEB CCN(/N=C/c1ccc(OC)c(CSc2nnc(C)s2)c1)c1cc(=O)n(C)c(=O)[nH]1 14010629 RHSBHHXPCYFXPS-KEBDBYFISA-N 446.558 2.395 30 40 IEEB C=CCn1c(SCC(=O)N[C@H]2CCOc3ccccc32)nnc1[C@@H]1CCS(=O)(=O)C1 24712408 GRZJQJSUKZFKKD-ZBFHGGJFSA-N 448.570 2.098 30 40 IEEB COc1ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)cc1 71788022 TUACEEUEOQUMSU-HNNXBMFYSA-N 438.502 2.429 30 40 IEEB in-vitro Cc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 9424274 JDYWWHZIQCTMDY-LJQANCHMSA-N 426.425 2.490 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CC1 12806918 BUSACSBMXWPDGX-GOSISDBHSA-N 431.901 2.048 30 40 IEEB O=C(NCCN1C(=O)CSC1=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1 19399846 ZDLUDPNCPLDXFY-UHFFFAOYSA-N 431.477 2.092 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 224815027 IGAAAWLWZLZPRF-OAHLLOKOSA-N 431.514 2.404 30 40 IEEB CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)O[C@H]1CC(=O)C(C(C)=O)=C(O)[C@]21C 1563324 CFUOSEIBRPBZQW-FPTDNZKUSA-N 430.409 2.441 30 40 IEEB COc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] 3558845 PONRRUWBGFYSJL-UHFFFAOYSA-N 441.396 2.478 30 40 IEEB Cc1cccc(CCNC(=O)Cc2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 9860543 ZEYZMLCTOSPPRN-UXHICEINSA-N 443.594 2.386 30 40 IEEB C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1 12979572 GLRCSPSLHNFYCA-ZDUSSCGKSA-N 435.889 2.450 30 40 IEEB CC(=O)Nc1ccc(/C=C2\NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1 33493141 SYBOIIILYUMIDY-ZTLHOUMVSA-N 433.445 2.388 30 40 IEEB COc1nc(N/N=C/c2ccccc2OC(=O)c2ccccc2)nc(N2CCOCC2)n1 33744801 YVABHHAKXSZJCC-HZHRSRAPSA-N 434.456 2.382 30 40 IEEB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 504712827 DZPROHKVTKFBQP-MENBFPDCSA-N 448.560 2.244 30 40 IEEB C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)N1CCOCC1 32579345 OUGXGCRYWBXSSU-UHFFFAOYSA-N 429.546 2.213 30 40 IEEB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccccc2C#N)c(=O)[nH]c1=O 12753962 IXHUGUPCLYLZKG-UHFFFAOYSA-N 447.495 2.403 30 40 IEEB C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NC[C@@H](O)COC)cc3)c(=O)c2c1 20744626 QMJHYZZIBKAIOD-LJQANCHMSA-N 437.496 2.386 30 40 IEEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc2c(c1)OCO2 33725727 MRWBGSBNINEVRF-MOSHPQCFSA-N 448.457 2.181 30 40 IEEB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)NC1CC1 14246386 PBGCBAIKGHDXSE-ZDUSSCGKSA-N 443.481 2.192 30 40 IEEB N#CCSc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 84466372 CGIDLHVDACNQOS-GASCZTMLSA-N 427.482 2.125 30 40 IEEB CS(=O)(=O)CC[C@H](N/C=C1\C(=O)Oc2ccccc2C1=O)c1nc(-c2ccco2)no1 1547211705 FGICUDPRIVLLPW-FZDNWWAKSA-N 443.437 2.081 30 40 IEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccc(O)c2)cc1 9424723 YUZICPGMOIKDBD-FQEVSTJZSA-N 427.453 2.378 30 40 IEEB N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 13770116 CTPTUOCCHDSAJK-BSKLEVBYSA-N 438.512 2.113 30 40 IEEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(O)c(OCC)c1 245309435 CVDHRWKLIYGYRO-SRYPRDQNSA-N 432.469 2.289 30 40 IEEB C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCCCCC3)nc2)cc1 48287760 KHUXXUUQFZXKPT-UHFFFAOYSA-N 426.542 2.304 30 40 IEEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCC(=O)OCC 59140005 QUWSJWBVWKICEZ-UHFFFAOYSA-N 446.525 2.354 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@]32NC(=O)c3ccc(OC)cc3O2)CC1 247948516 KTYJITJFVPFIDJ-AQWIKTBWSA-N 425.529 2.280 30 40 IEEB CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)ccc1O 19923498 LXWCNVKXZFIYBZ-SFHVURJKSA-N 433.482 2.440 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(O)c1 20309631 BBRYTCVRUOWBCK-LJQANCHMSA-N 441.440 2.449 30 40 IEEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Cl)c1OCC(=O)O 409093005 XHMBFQBHCHWJGJ-UVQSPTQMSA-N 430.844 2.199 30 40 IEEB COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1 10232428 RLJJRQHHKRJDFK-INIZCTEOSA-N 427.442 2.077 30 40 IEEB COc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101313409 UJLKFFCRCPIVFG-JDGZLABWSA-N 432.523 2.376 30 40 IEEB N#Cc1ccccc1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1 409392929 UAOJQNUPNCKMRB-UHFFFAOYSA-N 447.524 2.476 30 40 IEEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 9356870 LUAZUANTMXRDIM-UYTDBDHRSA-N 427.325 2.009 30 40 IEEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 19368566 QLFDSRWNXKEOAX-NRFANRHFSA-N 436.464 2.326 30 40 IEEB C=CCn1c(SCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)nnc1-c1ccoc1C 29356266 HEUVWUVESNGRNT-QGZVFWFLSA-N 439.497 2.404 30 40 IEEB CCOc1ccccc1/C=c1\sc(=C(C#N)C#N)n(-c2ccc3c(c2)OCCO3)c1=O 32853996 XDRDFEGIFIBGHM-NHDPSOOVSA-N 431.473 2.096 30 40 IEEB Cc1sc2nc(CN3CCN(CC(=O)Nc4ccccc4C#N)CC3)[nH]c(=O)c2c1C 22917075 QQDIQSOQLUBOME-UHFFFAOYSA-N 436.541 2.229 30 40 IEEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 101317925 YZWCKPQXDRTWHX-VGHMCYQWSA-N 430.507 2.259 30 40 IEEB COc1cccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 102598558 YZHLEDGTSBGAOD-NJOYMBDGSA-N 446.550 2.371 30 40 IEEB CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)c2C#N)C1 16047987 YZFIIDPMOFNRBF-UHFFFAOYSA-N 435.502 2.466 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015442 WZLSYPGFJNQOHA-YADHBBJMSA-N 432.524 2.043 30 40 IEEB COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1 102959726 VLJVEODFXIERRF-ZZZRMYSXSA-N 426.498 2.459 30 40 IEEB C#CCOc1cc(Br)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC 59139845 LKGDWWYJLLEMBW-UHFFFAOYSA-N 437.315 2.459 30 40 IEEB CCOC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1OC 409407621 UYARXNQSOZOVJH-GNTOHDJUSA-N 432.860 2.432 30 40 IEEB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCc2ccc(C#N)cc2)c1 3262396 VFEIUNKVIPCXEY-UHFFFAOYSA-N 429.498 2.062 30 40 IEEB C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N(CCC#N)c2ccc(F)cc2)C1=O 31633108 CPCJRZKCKPULIE-OAQYLSRUSA-N 439.403 2.448 30 40 IEEB CCOC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-] 409407186 LPVDJCLFQZXBIE-NXKWAJLKSA-N 447.831 2.331 30 40 IEEB O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 9450625 OHRGGHIRDVXVKE-AFCOFCJJSA-N 448.497 2.399 30 40 IEEB C=CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nc2ccccc21 11650866 LVFAKTIZIIPPSW-UHFFFAOYSA-N 427.530 2.296 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 13728369 VJKCBAAEOVQXSK-NRFANRHFSA-N 438.528 2.338 30 40 IEEB COc1cc(Cl)ccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21 9234375 LATCWRORISOGNE-PJCYBFAGSA-N 446.934 2.205 30 40 IEEB COc1cccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)c1OC 102737069 PQQLECRLQSVGDN-LFVOPCPISA-N 442.516 2.417 30 40 IEEB COC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409342228 AOGPGZKUQLACKT-UHFFFAOYSA-N 432.776 2.098 30 40 IEEB O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(N3CCCC3)nc(N3CCCC3)n1)OCO2 8683113 QNTUDZNWHLSFJH-RGVLZGJSSA-N 426.437 2.155 30 40 IEEB O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 9046259 ZLSCFQFTIAYTIY-ZSBAHVMLSA-N 430.551 2.405 30 40 IEEB COc1cc(OC)c(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 9187284 KTQVUMHQQVFYFY-ZGLRAZNNSA-N 430.935 2.369 30 40 IEEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 12761529 PGGAEJHFVGILLV-LJQANCHMSA-N 426.494 2.347 30 40 IEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 17224621 VAXHEYGURHCBJD-ZDUSSCGKSA-N 436.468 2.103 30 40 IEEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(CC(=O)OC)CC(F)(F)F)nc12 32935473 PLJNODMUPLIZAS-UHFFFAOYSA-N 441.435 2.361 30 40 IEEB Cc1oc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCCCCC1 40286721 OXDULQXQFALXPM-UHFFFAOYSA-N 433.534 2.431 30 40 IEEB C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12C(=O)Nc1ccc(Br)cc12 1746854 UNUQXRQUSAUIBP-LJQANCHMSA-N 449.257 2.016 30 40 IEEB COCCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12 8836187 BRSYXKUBPQALGT-LGJNPRDNSA-N 446.467 2.212 30 40 IEEB C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OC 408902046 DWZMQCNMIYQXOD-XYOKQWHBSA-N 435.299 2.282 30 40 IEEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC 408937221 NHQMYJBUVFLQNU-SFQUDFHCSA-N 434.404 2.462 30 40 IEEB COCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21 11690827 YPSOFSGNFZHKKP-VFCFBJKWSA-N 449.417 2.495 30 40 IEEB CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@]3(C)[C@@]2(C(=O)CO)O1 504238867 BYWOITQBHUGMQO-WQCLAOGPSA-N 432.488 2.435 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 8737840 VEDPXVPGSCTSMK-MRJHHRETSA-N 438.480 2.450 30 40 IEEB O=C1CSC(N/N=C2/S[C@H](CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)=N1 32509103 RIEKCVWRQKQMHX-GYKMOOBXSA-N 428.495 2.487 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102930366 IDCSARZPTDJXQC-NHFXJNLRSA-N 425.485 2.472 30 40 IEEB Cc1c(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C 1908140 FRJRBJBDBBYDHS-RGVLZGJSSA-N 426.458 2.419 30 40 IEEB O=c1ccc(C(F)(F)F)cn1C/C(O)=N/c1cccc(S(=O)(=O)N2CCOCC2)c1 8684397 ABWFYTYYUUUBHG-UHFFFAOYSA-N 445.419 2.176 30 40 IEEB COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2ccc(OC)c(OC)c2)n2nnnc2N1 10232424 MAQGCJUVSFJHCP-INIZCTEOSA-N 427.442 2.077 30 40 IEEB C=CCN1C(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)cc2C1=O 24301795 DZSSSZNBFUJSIT-UHFFFAOYSA-N 431.492 2.362 30 40 IEEB C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2OC)c2nccn2C)cc1 32905110 DMYBGVZDUOTMJQ-HXUWFJFHSA-N 440.525 2.412 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1OC 102746410 HBZIAYRICOFCSG-NHFXJNLRSA-N 440.500 2.094 30 40 IEEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCCN1CCOCC1 12421083 DPLBHUIUVUUKEI-UHFFFAOYSA-N 445.545 2.132 30 40 IEEB COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20219562 NMRODQFYORODGO-NRFANRHFSA-N 437.496 2.391 30 40 IEEB C=CCn1c(SCC(=O)NC2(C#N)CCCCCC2)nnc1[C@H]1CCS(=O)(=O)C1 32906999 RIVSZYRJOSOOMI-HNNXBMFYSA-N 437.591 2.191 30 40 IEEB COc1ccccc1CN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 102603857 QDAWNXMJVRJHHS-CAYDIFKVSA-N 446.550 2.371 30 40 IEEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(C)n1 102737830 SWMZPPRDSQFSDB-JBCNATCCSA-N 436.512 2.237 30 40 IEEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1 102861839 HADGZAKNKJHDMS-MRJHHRETSA-N 437.496 2.234 30 40 IEEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409349113 RHQBTLKLOPBBON-NSHDSACASA-N 442.384 2.143 30 40 IEEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(Br)c1 2706581 QXRCBTJNRHMFDZ-HNNXBMFYSA-N 446.301 2.407 30 40 IEEB C[C@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 23054942 YGXCBKRQNYUJIT-SFHVURJKSA-N 438.553 2.232 30 40 IEEB C[C@@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1)C(=O)O 100157020 ABZMWNNRUYYZII-CYBMUJFWSA-N 426.469 2.338 30 40 IEEB O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCN([C@H]2OC(=O)c3ccccc32)CC1 100429845 GVCULQOOIRDWHS-UCSBTNPJSA-N 449.507 2.256 30 40 IEEB N#Cc1c(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)sc2c1CCCCC2 9283893 AQXVXLVVIRHAGR-UHFFFAOYSA-N 444.513 2.235 30 40 IEEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NCCCN1CCCC1=O 12931993 VICFORWIWQWIOA-UHFFFAOYSA-N 447.536 2.403 30 40 IEEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)Cn1nnn(-c2cccs2)c1=O 25769136 BLHINDYXYUDJMA-JZJYNLBNSA-N 428.543 2.401 30 40 IEEB CN(CC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 49574699 XJSRJQFOXRPEQU-FQEVSTJZSA-N 446.960 2.370 30 40 IEEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 102736879 IGWLEASAOQDZQB-SELCWUDQSA-N 430.530 2.232 30 40 IEEB COc1cccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)c1 102751687 AMXZOFBSVJWCMC-YDJIHCHBSA-N 426.517 2.419 30 40 IEEB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2C#N)c1 9807200 MHTUWPXHYPQGIP-GOSISDBHSA-N 440.525 2.083 30 40 IEEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(C#N)cc1 12311559 GVDOYRFYYPILTA-KGENOOAVSA-N 429.458 2.323 30 40 IEEB C[C@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(C#N)cc2)CC1 27538222 AIDPSWNUGHFCGV-QGZVFWFLSA-N 449.511 2.184 30 40 IEEB COc1ccc(-c2csc(C3=C(N)N(CCCN4CCCC4=O)CC3=O)n2)cc1OC 3295311 IJKJRRMOHIEKOT-UHFFFAOYSA-N 442.541 2.352 30 40 IEEB CC(=O)Nc1ccc(/C=C2/NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1 17222269 SYBOIIILYUMIDY-XAXODXSJSA-N 433.445 2.388 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 9463286 PGNKIBXQLKYJQQ-GOSISDBHSA-N 430.388 2.321 30 40 IEEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 9581090 IAKXZFLSAKKFCH-ARAAEYRJSA-N 444.534 2.302 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1F 13723974 NEMSXDMOLNMVAI-LJQANCHMSA-N 430.432 2.338 30 40 IEEB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35388232 XMTODQWUUZBOLH-UHFFFAOYSA-N 440.525 2.465 30 40 IEEB O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1 102709597 ULXRTPPRKWAGNZ-CYDGKPJESA-N 432.885 2.344 30 40 IEEB COC(=O)[C@@]1(O)C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1c1ccccc1 1061522 HSDWGDOCSLHPHR-IBGZPJMESA-N 432.226 2.352 30 40 IEEB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1 9244950 UZQXPMJVDQXMCK-IVXVGSNXSA-N 427.482 2.398 30 40 IEEB O=C(Cc1cccs1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 102714445 OYWBCXJSNRFLAO-GYXYWSMKSA-N 436.536 2.321 30 40 IEEB COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC)cc1)C1=C(CC(C)(C)CC1=O)N2 6936937 PTKNJWJBRRRZKY-KRWDZBQOSA-N 425.485 2.392 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102706845 OFPOLQKZYPIAOS-LFVOPCPISA-N 443.452 2.135 30 40 IEEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 12995850 LZHFBEUXFRRAHF-LJQANCHMSA-N 426.494 2.347 30 40 IEEB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(C#N)cc2OC)cc1 19016089 BMUURJSRTKUODX-UHFFFAOYSA-N 431.514 2.293 30 40 IEEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nn(CC)c2C)[C@H]1c1cnn(C)c1C 20606194 QHYXBZBGLJAEPD-HXUWFJFHSA-N 442.564 2.482 30 40 IEEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F 102749765 XSPBPGBDYAWMLU-NHFXJNLRSA-N 442.491 2.310 30 40 IEEB Cc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1 102890381 BLZOSXNEUAYKAC-WOOAAIBNSA-N 426.425 2.334 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 227204336 IEVGJJVXALPPKZ-HRWDQCIQSA-N 429.561 2.077 30 40 IEEB CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409403554 ABLJJCGFPFHISJ-VQOQZMAISA-N 427.413 2.066 30 40 IEEB Cc1ccc(S(=O)(=O)N=C2C=CC(=[S@](=O)(O)N3CCCCC3)C=C2)cc1[N+](=O)[O-] 409416087 OLOZOBOPFZLQKF-UHFFFAOYSA-N 439.515 2.490 30 40 IEEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 8926802 QDUKIJSMOLJDNY-NRFANRHFSA-N 438.480 2.311 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2cnn(-c3ccccc3)c2)CC1 11581868 YGBWKUQKKYFOHH-UHFFFAOYSA-N 449.536 2.461 30 40 IEEB CN(CC(=O)Nc1cccc(-c2nnc3n2CCC3)c1)S(=O)(=O)c1ccccc1C#N 24828726 QJWMSRKZDXSNMR-UHFFFAOYSA-N 436.497 2.022 30 40 IEEB C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\SC(=S)N(CC)C1=O 33347471 ZCDWLZBPKPFNTQ-JTFWXBGUSA-N 447.632 2.392 30 40 IEEB COc1ccc([I+]c2ccc(OC)c(C(C)C)c2)cc1C(C)C 100028688 BDPTYIBOAQOZCY-UHFFFAOYSA-N 425.330 2.079 30 40 IEEB C=CCN1CCN(C(=O)[C@H]2CC(=O)N(CC)C2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 257326025 WVLUDNOOOZHTMA-XZOQPEGZSA-N 446.551 2.385 30 40 IEEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNS(=O)(=O)/C=C/c1ccccc1 3430297 KDTRMMAWEMVWCU-CMDGGOBGSA-N 449.510 2.012 30 40 IEEB O=C1c2cccc3c(S(=O)(=O)O)ccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1 11851810 CJBHPYHDLXCYTB-UHFFFAOYSA-N 433.419 2.003 30 40 IEEB N#CC1(NC(=O)CN2C(=O)C(=O)N(C34CC5CC(CC(C5)C3)C4)C2=O)CCCCCC1 12740666 AJAJDWRWIALWTG-UHFFFAOYSA-N 426.517 2.479 30 40 IEEB N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9245545 DAQGBZNTUYBCAU-UHFFFAOYSA-N 433.511 2.430 30 40 IEEB Cc1[nH]c(=O)nc(SCC(=O)Nc2cccc(I)c2)c1C#N 12979656 LDUACZQHRBMKOP-UHFFFAOYSA-N 426.239 2.285 30 40 IEEB O=S(=O)(N/N=C\c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 34171922 RXDKVYZMLCDVMV-KBNZVFGVSA-N 442.522 2.311 30 40 IEEB N#Cc1ccc(N2C[C@@H]3CN(S(=O)(=O)c4ccccc4Br)C[C@H]3C2)nc1 1888897859 QOSGMDSAQIQYSW-HUUCEWRRSA-N 433.331 2.473 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 9463287 PGNKIBXQLKYJQQ-SFHVURJKSA-N 430.388 2.321 30 40 IEEB Cc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 9470148 ZRLMIGZJDHBLQW-LJQANCHMSA-N 426.425 2.490 30 40 IEEB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1C 10021728 DWBGHECKVQQUGC-DYESRHJHSA-N 437.562 2.185 30 40 IEEB COC(=O)[C@@]1(C#N)[C@H](c2cccc(Cl)c2Cl)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21 35999971 YVKGSHONDCACAF-MXHNKVEKSA-N 434.279 2.341 30 40 IEEB CC(C)OC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409345429 INMDTTAFDDSZLA-UHFFFAOYSA-N 426.385 2.223 30 40 IEEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccncc3)ccc2O1 703248 LDRDJMWJCWWXIL-AOMKIAJQSA-N 449.507 2.316 30 40 IEEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)s1 1831593 CBCJEGYWJYSSFO-QGZVFWFLSA-N 428.514 2.065 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2COc3ccc(Cl)cc3C2)CC1 12790233 SXCNIAOGSBPWAF-QGZVFWFLSA-N 445.928 2.296 30 40 IEEB COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCN(C(=O)C3CC3)CC2)cc1 24595540 WYUHMDLTVVYIGZ-UHFFFAOYSA-N 435.528 2.467 30 40 IEEB Cc1c(C(=O)NC[C@H]2CCCO2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 71889506 YZBXXAAHQZUEME-LJQANCHMSA-N 443.511 2.314 30 40 IEEB N#Cc1ccc(CN2CCC(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1 524733409 PJTJCSKSEOTNPR-QFIPXVFZSA-N 445.523 2.170 30 40 IEEB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1 12851931 SUXWSPUYGWEZGR-DNVCBOLYSA-N 429.498 2.432 30 40 IEEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)s1 13067935 KZLCOIDYCYXCOF-KRWDZBQOSA-N 428.514 2.065 30 40 IEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 14197228 SSPJDEVBSXVCNU-QRWLVFNGSA-N 426.904 2.350 30 40 IEEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1 101288264 LMINHNQJGXSZNW-HOGKFDNTSA-N 449.507 2.400 30 40 IEEB COc1cccc(CNC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 9529930 AHEAADBKVPQYCV-ROUUACIJSA-N 431.539 2.115 30 40 IEEB O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1 102709593 ULXRTPPRKWAGNZ-SZSNZJKVSA-N 432.885 2.344 30 40 IEEB C=C1C(=O)[C@]23[C@@H]([C@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 103214251 GWDJUKOHZWNSBO-KGVZXRBKSA-N 434.529 2.179 30 40 IEEB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 12987078 KLIBNEVFQBYWFW-UHFFFAOYSA-N 446.511 2.081 30 40 IEEB C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(CCO)CC1 20019536 DBVYVQWTHDGOHM-KRWDZBQOSA-N 426.561 2.087 30 40 IEEB CC(=O)Nc1cccc(NC(=O)C[C@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)c1 71284616 ZLJLCPSIXSXUOS-ZTBJCTOSSA-N 426.864 2.105 30 40 IEEB COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101318728 RFONJIXBOMSLBV-JDGZLABWSA-N 432.523 2.376 30 40 IEEB COc1cc2c(cc1OC)C(N[C@@H]1CNC[C@H]1C(C)(C)O)=N/C(=C1\C=C(F)C=CC1=O)N2 139078727 IXTQNANZDPZION-KFXCQKJJSA-N 442.491 2.028 30 40 IEEB in-vitro CCOC(=O)[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409354524 GYUNORZYRHORBU-LBPRGKRZSA-N 426.385 2.223 30 40 IEEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(F)ccc21 95478140 MGCCXBBLOSVWDD-QFIPXVFZSA-N 442.414 2.244 30 40 IEEB CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 9557011 FDBZSDLIGICVHH-XMMPIXPASA-N 436.464 2.441 30 40 IEEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1 13687844 CXOHASDSSPQFQE-FQEVSTJZSA-N 441.459 2.140 30 40 IEEB O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2[N+](=O)[O-])NC1=O)Nc1ccccc1[N+](=O)[O-] 18193140 CAOLTHYMQUGYIN-RPJLVFAOSA-N 442.413 2.453 30 40 IEEB C=CCNC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1 23552711 QZNOJPGASABCHO-INIZCTEOSA-N 445.541 2.178 30 40 IEEB CN(C)/C=C(\C(=O)C(F)(F)F)c1nnnn1-c1ccc(I)cc1 35196447 MQQYZFMNOIOXEW-JXMROGBWSA-N 437.163 2.301 30 40 IEEB CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 97972637 IQVLXQGNLCPZCL-CYBMUJFWSA-N 443.497 2.182 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1C 102877699 XIBWHNFFLBYBGX-XMGGNUPJSA-N 431.514 2.463 30 40 IEEB COc1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(F)c4C#N)CC3)C2=O)c(OC)c1 603632813 DMCFIDMSXCFYJA-HXUWFJFHSA-N 438.459 2.169 30 40 IEEB C[C@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1sc2c(c1C#N)CCCCC2 24923728 PHFDOJVDQBBUSZ-SWLSCSKDSA-N 439.559 2.183 30 40 IEEB CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 58543529 YNDXUCZADRHECN-ZDLKHGCSSA-N 434.504 2.419 30 40 IEEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O 409091344 PPALRVXAPWULEI-ZROIWOOFSA-N 435.454 2.116 30 40 IEEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)[C@@H]1C[C@@H]31 1529454289 UYRAFOGMMRAYLI-UEJOUIQGSA-N 432.230 2.450 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1 13693413 NZWZAEGYJQBHTR-HXUWFJFHSA-N 442.491 2.466 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38754772 OKDLSHARHDXCSA-GOSISDBHSA-N 449.916 2.422 30 40 IEEB CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)NCCNc2ncccc2C#N)s1 95457533 NUPRGLMPEIDMCX-UHFFFAOYSA-N 435.575 2.110 30 40 IEEB COc1cc(/C=N/n2c(S)nnc(C)c2=O)ccc1OCC(=O)Nc1ccc(C)cc1 103389074 ZWAMKDBMPAIRED-SSDVNMTOSA-N 439.497 2.452 30 40 IEEB Cc1ccc(N/N=C2\C(=O)C(S(=O)(=O)O)=Cc3cc(S(=O)(=O)O)ccc32)c(C)c1 109564477 SOAAGHDAWFEEPP-JZJYNLBNSA-N 436.467 2.178 30 40 IEEB in-vitro C=CCSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)s1 225745165 GKMHMLXWJYBJEV-UHFFFAOYSA-N 443.532 2.438 30 40 IEEB N#Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 9746663 BDFMMWBKHPCKAQ-INIZCTEOSA-N 446.554 2.308 30 40 IEEB COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(OC)c1OC 18201251 BZEXVRMMAYVQSX-OAHLLOKOSA-N 433.420 2.254 30 40 IEEB C[C@@H](O)CN(/N=C/c1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21 9851462 LCRVXDFKPVPIEC-YXZFXQPTSA-N 438.303 2.321 30 40 IEEB COc1ccccc1CN1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 13557696 QDAWNXMJVRJHHS-GSMFSZRYSA-N 446.550 2.371 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1 13689307 NEBZNEPCOQMQSW-IBGZPJMESA-N 428.464 2.076 30 40 IEEB COC(=O)[C@@H]1Cc2c(Br)cccc2CN1Cc1cc(O)n2ncc(C#N)c2n1 1170632544 KPGCEBQGNLJNOG-INIZCTEOSA-N 442.273 2.169 30 40 IEEB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1 8707209 LIAVYICWVWDINJ-DEOSSOPVSA-N 447.495 2.446 30 40 IEEB C=CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(OC)cc3)nn2c1=O 9462090 NGOODEGGXASQEI-ZHZULCJRSA-N 433.489 2.223 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)CC1 9467193 MXBWVRMVGZWKAJ-JXMROGBWSA-N 447.520 2.290 30 40 IEEB C=CCN(c1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1)S(C)(=O)=O 408630009 MDGMEOUDQVXDCI-UHFFFAOYSA-N 446.481 2.464 30 40 IEEB COC(=O)[C@H]1Cc2c(Br)cccc2CN1Cc1cc(O)n2ncc(C#N)c2n1 1170632545 KPGCEBQGNLJNOG-MRXNPFEDSA-N 442.273 2.169 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)[C@@H]1CCCO1 9581040 WJGSJRXISYOYFK-ALTPTNCPSA-N 445.360 2.230 30 40 IEEB N#Cc1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)NC4CCCCC4)CO[C@H]23)cc1 15709181 QVDNNFUICVVFSZ-WJFTUGDTSA-N 430.530 2.438 30 40 IEEB biogenic,in-vitro O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCO2)c1cccs1 85412619 VGXMDBIBVLERGJ-IBGZPJMESA-N 442.493 2.387 30 40 IEEB Cc1cc(C)n(-c2cc(N3CCN(c4nc5c(cc4C#N)COCC5)CC3)nc(C)n2)n1 1889186638 KMJSOFQJFHKUCL-UHFFFAOYSA-N 430.516 2.254 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1 12323995 YTODGMHFQPTCQR-FQEVSTJZSA-N 442.491 2.087 30 40 IEEB CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCCN(Cc3ccc(C#N)cc3)CC1)C2=O 72291462 LKBHRTHVWZRDRO-UHFFFAOYSA-N 437.544 2.093 30 40 IEEB COCCn1/c(=N\C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919023 CGBZVKKOZBVRBF-OOAXWGSJSA-N 431.427 2.356 30 40 IEEB C=CCn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 823873 SVRXTEDFYJZKGN-ULCUFOFXSA-N 429.278 2.443 30 40 IEEB C=CCn1c(=O)/c(=C/c2cccs2)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1 101266360 MEMKOFHXHTYWJW-PROFYQSDSA-N 428.560 2.400 30 40 IEEB COCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12 2249710 DBVCMOZHNRVNDC-WYMPLXKRSA-N 433.428 2.333 30 40 IEEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 8826939 LGJAAVHENHFMSX-FQEVSTJZSA-N 436.468 2.146 30 40 IEEB COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1O 12659374 FHKIUYMNFGQUOW-FPYGCLRLSA-N 433.482 2.326 30 40 IEEB COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1 9425132 IICVRPFYKKAUTP-SFHVURJKSA-N 433.482 2.353 30 40 IEEB COc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1OC(=O)c1cccs1 21540104 YMBYPLSEOFFHNW-HYARGMPZSA-N 448.570 2.106 30 40 IEEB Cc1[nH]c(=O)nc(SCC(=O)Nc2cc3c(cc2Br)OCCO3)c1C#N 32858412 OQIMARFPHUNUDE-UHFFFAOYSA-N 437.275 2.215 30 40 IEEB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C#N)CC2)c(C)c1 89568825 DHYQIXYKFKMBKG-UHFFFAOYSA-N 427.526 2.395 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 15894418 AKMAJOSUUWJUBO-DQBSXFRDSA-N 446.550 2.371 30 40 IEEB Cc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)n(Cc2ccco2)c1C 35380384 URXWETMWMBGTGK-NRFANRHFSA-N 431.496 2.469 30 40 IEEB COc1ccc2c(=O)n(CC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cnc2c1 1848668988 HLZAIBFOYFOSCK-UHFFFAOYSA-N 438.509 2.378 30 40 IEEB C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)C=CC(=O)[C@](C)(O)[C@@H]1OC(=O)/C(C)=C\C 2332241406 JZPQLIUKOAJRPF-BIDFICCZSA-N 446.496 2.366 30 40 IEEB FC(F)(F)c1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 3079851 WPOUPENEHATHKV-YDZHTSKRSA-N 437.426 2.010 30 40 IEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 14197229 SSPJDEVBSXVCNU-YWZLYKJASA-N 426.904 2.350 30 40 IEEB Cc1noc(C)c1COc1ccc(CC(=O)N(CCC#N)CCN2CCOCC2)cc1 58291329 VODIPCPDVJFHLY-UHFFFAOYSA-N 426.517 2.487 30 40 IEEB C=C1C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@@H]1n1[nH]c(=O)n(Cc2ccccc2)c1=O 100934332 NFPGEIZVAHSMNV-AQNXPRMDSA-N 430.464 2.083 30 40 IEEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(OC)c(OC)c1 102002775 FYTVLKXIRDHQFJ-UGTOYMOASA-N 432.469 2.202 30 40 IEEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)N(C)c3ccccc32)c([N+](=O)[O-])c1 9097004 SSNARWMJLWBLBA-DYTRJAOYSA-N 431.474 2.418 30 40 IEEB COc1ccc([C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)N2CCOCC2)cc1 23107477 KHJHWALXZLGUMT-FQEVSTJZSA-N 442.903 2.348 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 100431305 MDMFAGFHCFEVOC-DCYXXNAWSA-N 449.551 2.088 30 40 IEEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1 102716138 HITKLSXATNTMCT-YDJIHCHBSA-N 438.480 2.465 30 40 IEEB COCCNC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)c(OC)c1OC)C2=O 524729599 ZYGPYWRLGRRCQT-YBFXNURJSA-N 443.452 2.470 30 40 IEEB biogenic COc1cccc(CNC(=O)c2ccc(C)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 9860690 CLTKAVROGPMJGJ-OALUTQOASA-N 445.566 2.423 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCO)cc1OC 100302930 CPGGYKLXJDZCLC-SELCWUDQSA-N 428.397 2.026 30 40 IEEB C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222704817 ZVPKWSUVWMXFLE-LJQANCHMSA-N 443.569 2.168 30 40 IEEB CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)ccc1OC 14227525 ABTVSYLOKVECGX-UHFFFAOYSA-N 429.498 2.112 30 40 IEEB CCOc1cc(C#N)ccc1OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 17847105 XFBBOOXJDGHAKG-UHFFFAOYSA-N 443.525 2.010 30 40 IEEB N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(c3ccccc3O)CC2)CC1 95462345 UZXJNNGUHGHPEJ-JOCHJYFZSA-N 437.519 2.062 30 40 IEEB C=CCN(c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccccc1 224373535 UHHJJSGXSGRMSA-UHFFFAOYSA-N 427.526 2.405 30 40 IEEB C=CCN1C(=O)[C@@]2(C(C(=O)OC(C)C)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21 1302484 NZXSIDGBLBYRFR-HSZRJFAPSA-N 426.469 2.446 30 40 IEEB Cc1ccc(NC(=O)/C(C#N)=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1 3231000 FUGTYAJECWMNDL-LKUDQCMESA-N 441.513 2.255 30 40 IEEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cc(Br)c(O)c(OC)c1 9559964 NXSISCUBSDSTEL-SVIKCVJRSA-N 438.274 2.419 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@]12C(=O)N(C)c1ccccc12 24147152 GBMLRWOSUNHAIZ-XMMPIXPASA-N 437.471 2.486 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 35314556 IEVGJJVXALPPKZ-ZOCZBOFGSA-N 429.561 2.077 30 40 IEEB C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(S(C)(=O)=O)C4)c2C)c1 69842347 CCHXBDSLSQOMSX-UHFFFAOYSA-N 435.509 2.127 30 40 IEEB COC(=O)c1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 13577349 NIMNZWHWIXQZRT-INIZCTEOSA-N 447.476 2.495 30 40 IEEB Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101312550 QSFSGRNYJXNWCY-RYQOADHGSA-N 439.559 2.121 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c(O)c1 20309574 KTARTIQPFUBZMW-LJQANCHMSA-N 444.509 2.373 30 40 IEEB N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(F)ccc23)CC1 36359418 VHOJRUNHSXSJCE-HXUWFJFHSA-N 437.431 2.080 30 40 IEEB O=C(NCCS(=O)(=O)N1CCCC1)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1 19368534 VDUUXOMHXOBWGW-UHFFFAOYSA-N 448.548 2.428 30 40 IEEB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC#N)nc12 45943632 UXZJCXMRTIEMHC-UHFFFAOYSA-N 436.516 2.443 30 40 IEEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccncc2)C(=O)C(=O)N1CCCN1CCOCC1 102543768 VEYXOCNRPUAVSS-JBCNATCCSA-N 437.496 2.234 30 40 IEEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1 102732942 VSMIDZVEFSJVQX-JBCNATCCSA-N 438.480 2.450 30 40 IEEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 102742150 FIRKZUAQQCXIJW-LFVOPCPISA-N 430.432 2.181 30 40 IEEB CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C)CC2)SC1=S 2222538 WFYVVJNOLZYVIW-MFVBVHDHSA-N 445.614 2.317 30 40 IEEB C=CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)s1 12752549 WUWMOWDUZDSYLU-NSHDSACASA-N 429.549 2.213 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 101315141 PKSUJAFQXSTLIR-YMGJWICHSA-N 434.898 2.335 30 40 IEEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 12899073 LTCYFTUXYLPOES-DZGCQCFKSA-N 431.543 2.357 30 40 IEEB COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 20029251 PDVBAHUICDNXET-SFHVURJKSA-N 430.457 2.445 30 40 IEEB Cc1c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cnn1C 36612379 XYEYXKPPCVQODA-GOSISDBHSA-N 430.530 2.091 30 40 IEEB O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 9580231 OYWBCXJSNRFLAO-ZWDLLYHKSA-N 436.536 2.321 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015448 WZLSYPGFJNQOHA-VXKWHMMOSA-N 432.524 2.043 30 40 IEEB C=CCn1c(N/N=C\C(Br)=C\c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 33906713 PTXBFMRCYXDVBY-MPBZGKQBSA-N 443.305 2.453 30 40 IEEB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C#N)cc1 44974266 VLISLLOVCFFBIK-SFHVURJKSA-N 442.475 2.487 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 101304040 IMIXBZXDLDWLCQ-OTSFIGDKSA-N 430.935 2.192 30 40 IEEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCc1ccc(S(N)(=O)=O)cc1 13682491 GVTPDIPNJMLANT-UHFFFAOYSA-N 440.550 2.212 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1cccnc1 408538148 YVPRPCBVSYCKBY-ZDUSSCGKSA-N 434.193 2.288 30 40 IEEB C#CCSc1nc2ccsc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889061775 VSINPAZZBQHTRL-OAHLLOKOSA-N 438.534 2.302 30 40 IEEB N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 9439008 FJTMWJAEBNZPFE-UHFFFAOYSA-N 435.889 2.250 30 40 IEEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14158204 CMFGSIFUCCDPKS-QHCPKHFHSA-N 431.452 2.091 30 40 IEEB CCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(N)=O 16688898 XFPQVLQXRCEUPI-VROXFSQNSA-N 426.498 2.482 30 40 IEEB COC(=O)c1cc(S(=O)(=O)Nc2ncccc2C#N)ccc1I 97164890 LUBUXJHDLHKZKW-UHFFFAOYSA-N 443.222 2.145 30 40 IEEB COc1cccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)c1OC 102742192 CFOVIXIDBJMZOK-WOOAAIBNSA-N 442.516 2.037 30 40 IEEB CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 253697488 FPVRUILUEYSIMD-RYUQWBKWSA-N 434.504 2.467 30 40 IEEB C[C@@H](Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O 409357800 KBRYHKLJAMAGAK-SECBINFHSA-N 432.776 2.398 30 40 IEEB COC(=O)[C@]1(O)C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1c1ccccc1 1061526 HSDWGDOCSLHPHR-LJQANCHMSA-N 432.226 2.352 30 40 IEEB C/C(Cl)=C/Cn1c(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)nc2c1c(=O)[nH]c(=O)n2C 5220294 TZEGAVLAMDXFQT-ZUNZPXOUSA-N 433.812 2.178 30 40 IEEB O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 8996034 VKIMBYGGLLRFME-MVWSYIQLSA-N 434.898 2.335 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 9448512 UFZNPJUDDKYVGL-UCPXIFCCSA-N 426.560 2.347 30 40 IEEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 11467796 ARVPISCTQUSXPP-IBGZPJMESA-N 441.937 2.336 30 40 IEEB CC(C)(C)N/N=C(\Cc1occc(=O)c1O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 102946989 XVOMJAHJARLQPW-UDWIEESQSA-N 433.377 2.087 30 40 IEEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 252678338 DZPROHKVTKFBQP-DPJIWMIASA-N 448.560 2.244 30 40 IEEB biogenic Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3)n2Cc2ccccc2Cl)n(C)c1=O 9278477 NLJALUBHGOQYRT-FOKLQQMPSA-N 438.875 2.287 30 40 IEEB C[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 16635246 DZQIYFNRSCBVIO-MOPGFXCFSA-N 440.569 2.173 30 40 IEEB COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)NCCC(=O)O)ccc3C2=O)c1 8876766 YMECUBJJBAILOQ-VXLYETTFSA-N 427.409 2.290 30 40 IEEB biogenic CCc1ccc(NC(=O)/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 12870306 IBVGUCIKJBSDBA-PXYXSCDOSA-N 429.480 2.450 30 40 IEEB biogenic N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Cc3n[nH]c(=O)n3-c3ccccc3F)C2)cc1 225551243 QUCMCCUHLYILKJ-INIZCTEOSA-N 441.488 2.215 30 40 IEEB C[C@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1sc2c(c1C#N)CCCCC2 18434906 PHFDOJVDQBBUSZ-WFASDCNBSA-N 439.559 2.183 30 40 IEEB CC(C)Cc1nc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1CCC2 6760697 KODYTEWIPLULQA-SFHVURJKSA-N 425.577 2.058 30 40 IEEB C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCCC)[C@@]12C(=O)N(C)c1ccccc12 9360084 DRTCLMXIZUIJDT-QHCPKHFHSA-N 426.469 2.448 30 40 IEEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/n1cnnc1 100859880 ORZIFGVQYIAYTN-IQQDNESTSA-N 435.307 2.319 30 40 IEEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1 102751777 ZETOWEXRFHRACD-YDJIHCHBSA-N 442.491 2.310 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c(O)c1 20309638 VJIQMIYJLYSTED-IBGZPJMESA-N 441.440 2.449 30 40 IEEB C/C(O)=N/S(=O)(=O)c1ccc(NS(=O)(=O)c2cnn(-c3ccccn3)c2C)cc1 95447962 LRZBTQANRRMZOL-UHFFFAOYSA-N 435.487 2.042 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)[C@@H]1CCCO1 15894501 ZQQMDVTXFHNMRT-WMEAHMGQSA-N 445.360 2.230 30 40 IEEB CN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 8995895 DLSFOPHBFKHDCH-ZSBAHVMLSA-N 445.566 2.433 30 40 IEEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccccc1[N+](=O)[O-] 9427243 KCMGSEWCCJOALS-INIZCTEOSA-N 445.457 2.470 30 40 IEEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@]12C(=O)N(C)c1ccccc12 9557216 PKSSLOBCJQRYBS-HWRSSNJWSA-N 448.475 2.365 30 40 IEEB CCN(CC)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 15894434 ZJROHENWEBCPKV-PASYPCJHSA-N 437.587 2.313 30 40 IEEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1 8858549 JTNUEYQYCQSQGC-OAQYLSRUSA-N 437.496 2.391 30 40 IEEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)cc1 9013039 ZDNIUXGEKCJCHN-WYMPLXKRSA-N 436.447 2.455 30 40 IEEB N#Cc1c(NC(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)sc2c1CCC2 10029249 SWXDXGIUZOJEAD-JTQLQIEISA-N 438.556 2.199 30 40 IEEB COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2ccc(OC)cc2OC)n2nnnc2N1 10232425 TVYCUQOCMPDNAM-MRXNPFEDSA-N 427.442 2.077 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)c(OC)c1 102737109 MSLOUULXIIYXAJ-YDJIHCHBSA-N 425.485 2.472 30 40 IEEB COc1cccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)c1 102891374 WTNSIKILKBJQKG-LFVOPCPISA-N 442.424 2.034 30 40 IEEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F 13718583 CXMFWXVICQVHQD-FQEVSTJZSA-N 442.491 2.087 30 40 IEEB COc1cc(C(=O)NS(=O)(=O)c2cccc(C#N)c2)cc(OC)c1Br 65490560 IXANYXOCRPEJDV-UHFFFAOYSA-N 425.260 2.457 30 40 IEEB CC1(C)OB(c2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)OC1(C)C 953126703 OMSVGGZBLBSVQO-UHFFFAOYSA-N 429.263 2.481 30 40 IEEB CCOCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222950 QVYDLCRQAUPQHN-SGWCAAJKSA-N 442.479 2.392 30 40 IEEB NC(=O)c1cncc(C#CC2(NC(=O)CCN3Cc4ccccc4C3=O)CCCCC2)c1 12224623 IOYGGWGOGPLCCZ-UHFFFAOYSA-N 430.508 2.397 30 40 IEEB C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1 408725221 DNTVHRGAEMNGQH-BUVRLJJBSA-N 426.481 2.443 30 40 IEEB N#CCSc1ccccc1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 3385113 LORSHBIZPDZEAB-UHFFFAOYSA-N 428.426 2.122 30 40 IEEB Cc1cccc(CCNC(=O)Cc2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 9860546 ZEYZMLCTOSPPRN-VQTJNVASSA-N 443.594 2.386 30 40 IEEB COc1ccc(/C=C2/NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1OC 17221875 WXELTYCTUAXNJP-SROZLARBSA-N 436.445 2.447 30 40 IEEB C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NC[C@H](O)COC)cc3)c(=O)c2c1 20744625 QMJHYZZIBKAIOD-IBGZPJMESA-N 437.496 2.386 30 40 IEEB CC(C)(C)NC(=O)CCN(/N=C/c1ccc([N+](=O)[O-])o1)C1=NS(=O)(=O)c2ccccc21 8683275 FMDNNLGPWSMARV-UDWIEESQSA-N 447.473 2.278 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9130718 XMDLPFIPOABZJL-LJQANCHMSA-N 443.452 2.292 30 40 IEEB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O 16694647 ZLOYCZBFXYTSHF-LJQANCHMSA-N 442.526 2.361 30 40 IEEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)c1 102751796 FJDLDDGPYCZDBQ-NHFXJNLRSA-N 442.516 2.037 30 40 IEEB C=CCn1c(SCC(=O)Nc2csc3nc(=O)c(C)nn23)nnc1-c1cccnc1 12323218 YLVVVXDWVPGEBO-UHFFFAOYSA-N 440.514 2.030 30 40 IEEB COC(=O)c1ccc(C)c(NC(=O)CSc2sc3c(O)nc(=O)[nH]c3c2C#N)c1 13568752 UXABERFUHJYBLQ-UHFFFAOYSA-N 430.467 2.388 30 40 IEEB Cc1cc(C)n2nc(CCCNC(=O)CCNC(=O)NC3CCCCC3)c(C#N)c2n1 48237592 CHRWKGLAOWLZEI-UHFFFAOYSA-N 425.537 2.289 30 40 IEEB C=CCNC(=O)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225477444 PMZMCERAVDFWCW-UHFFFAOYSA-N 442.589 2.039 30 40 IEEB biogenic,in-vitro COc1ccc(C)cc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 14896584 UNEXZZKMZNMWLK-CSKARUKUSA-N 425.510 2.422 30 40 IEEB C=CCn1c(SCC(=O)N[C@H]2CCOc3ccccc32)nnc1[C@H]1CCS(=O)(=O)C1 24712415 GRZJQJSUKZFKKD-HOCLYGCPSA-N 448.570 2.098 30 40 IEEB N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2ccco2)c(=O)n1-c1ccccc1 33729360 UQDOSLIPIAOGKX-HYMVUHNRSA-N 429.505 2.361 30 40 IEEB C#CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC 59139804 HLZKURBSUHCARK-UHFFFAOYSA-N 437.315 2.459 30 40 IEEB C=C1[C@@H]2[C@H](O)[C@@H](OC(C)=O)C3=C(C(=O)[C@H](OC(C)=O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C 68601770 ZVRWSEZXTHNRRP-QMEVWNTMSA-N 430.497 2.308 30 40 IEEB C=CCC1=C[C@]2(OC)C(=O)C(OC)(OC)[C@@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@]12CC=C 102978829 XBKKBTPYPCCCKA-HXHBTQRASA-N 448.512 2.357 30 40 IEEB COC(=O)c1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 113564341 NIMNZWHWIXQZRT-MRXNPFEDSA-N 447.476 2.495 30 40 IEEB COCc1cc(C)n(CC(=O)Nc2cccc(I)c2)c(=O)c1C#N 409367980 KYUDBJBTBJJTDJ-UHFFFAOYSA-N 437.237 2.418 30 40 IEEB COCCN(C)C(=O)c1csc(Nc2cc(C3CCN(CC#N)CC3)nc(C)n2)n1 585294350 QBWGSOCIVZNCIJ-UHFFFAOYSA-N 429.550 2.407 30 40 IEEB N#Cc1ccc(N2C[C@@H]3CCN(C(=O)c4ccccc4S(=O)(=O)C(F)F)[C@@H]3C2)nc1 1889179465 AHJIICKPGPULLM-GOEBONIOSA-N 432.452 2.300 30 40 IEEB CN(C)c1nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(N2CCOCC2)n1 14920268 UPLNWVZPOZZCQZ-FYJGNVAPSA-N 438.448 2.388 30 40 IEEB Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)c1 22911895 KQPMUBLHYKHRHX-UHFFFAOYSA-N 425.577 2.180 30 40 IEEB Cc1nnc(N2CCN(C(=O)[C@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)c(C#N)c1C 58439618 SLOYISNXZXOCOP-HXUWFJFHSA-N 438.507 2.207 30 40 IEEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)s1 224424250 ALFKCVDWVAOLDJ-ZDUSSCGKSA-N 426.545 2.372 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 245229848 HFRKEIRSJBYMLJ-BXYAPSSVSA-N 443.588 2.323 30 40 IEEB Cc1nc(N2CCOCC2)sc1-c1nnc(N2CCC(C#N)CC2)n1C[C@H]1CCOC1 549600050 ONROTWZKAQDFLN-QGZVFWFLSA-N 443.577 2.323 30 40 IEEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c(OC)c1 22785358 RQNDZTMJJNEHHY-XKZIYDEJSA-N 440.496 2.136 30 40 IEEB Cc1cc2ncc(C#N)c(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2n1 32809937 VSDRVVUXZLCXNH-UHFFFAOYSA-N 430.515 2.010 30 40 IEEB CC(=O)Nc1cccc(NC(=O)C[C@@H]2NC(N/N=C/c3ccc(Cl)cc3)=NC2=O)c1 71282413 HWHZSLAILHUVDO-CBVHTYNASA-N 426.864 2.105 30 40 IEEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)c1 102741217 JVJIUFKPEUHREJ-NHFXJNLRSA-N 440.500 2.094 30 40 IEEB C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 408806794 BUNNDKRKFJTMSJ-LDADJPATSA-N 434.404 2.160 30 40 IEEB C[C@@H](C(=O)Nc1sccc1C#N)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 8940396 KHEFVBDYJIZIOZ-AWEZNQCLSA-N 436.534 2.482 30 40 IEEB COCCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C 12558779 NDBWWENZFPQPKQ-ZVHZXABRSA-N 448.483 2.095 30 40 IEEB N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NC[C@@H]4COCCO4)cs3)n2)C1 585294115 OBPYVXGUJHAIFS-HZPDHXFCSA-N 442.545 2.130 30 40 IEEB CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCCCO)cc1 2644256 NNAYASCVTJLOSH-LJQANCHMSA-N 439.497 2.421 30 40 IEEB FC(F)(F)c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 8435513 IQYRVSWMSDXHFR-YDZHTSKRSA-N 437.426 2.010 30 40 IEEB CO/N=C/c1ccc(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1 8763300 HMRSSNIMJGXBMJ-XSFVSMFZSA-N 434.474 2.095 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 8974708 RMOXPADIDZBKBE-PPPKRBRQSA-N 434.461 2.486 30 40 IEEB COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C 12558802 UBNIMSOSEKREKV-UFWORHAWSA-N 435.282 2.221 30 40 IEEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 12877113 DZPROHKVTKFBQP-VEDANQEDSA-N 448.560 2.244 30 40 IEEB O=C([C@@H]1CCc2nnnn2CC1)N1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1648125882 TWOILCMEIQLTKK-VGMNWLOBSA-N 433.303 2.255 30 40 IEEB CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S 2247455 ZVGIFTBMAZNHPQ-KPENOIPVSA-N 432.571 2.402 30 40 IEEB Cc1cc(NC(=O)C(=O)NC[C@H](C)Oc2ccc(Br)cc2)nn1CCC#N 505072768 BRTQLTORWAFFSQ-ZDUSSCGKSA-N 434.294 2.390 30 40 IEEB C=CCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C 15406028 BUQDGKOIOBVJHB-UHFFFAOYSA-N 446.529 2.388 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 38855802 HZNFDSQBXFXHFQ-IBGZPJMESA-N 429.498 2.077 30 40 IEEB CCN(CC)S(=O)(=O)c1ccc([C@@H](C#N)C(=O)Nc2ccccc2C(=O)OC)nc1 95455164 ZMHNVAAWMNZVSS-MRXNPFEDSA-N 430.486 2.145 30 40 IEEB COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 100555186 KUGUJRMVDRFOKL-LFKKDODXSA-N 440.587 2.389 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(OC)c1 102754731 IORYZZNFUQWADR-YDJIHCHBSA-N 425.485 2.472 30 40 IEEB C=CCN(Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccccc1 224471914 PAGVEUGIVZMVIN-UHFFFAOYSA-N 441.553 2.401 30 40 IEEB N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCC2 34858814 PHFBBGSNANYNJK-UHFFFAOYSA-N 436.584 2.115 30 40 IEEB C=CCNc1nc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cs1 3569009 IXBRPCKMJBQGOQ-UHFFFAOYSA-N 427.486 2.334 30 40 IEEB CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 3882041 YNDXUCZADRHECN-GPSQPDJPSA-N 434.504 2.419 30 40 IEEB COc1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 8974773 UJLKFFCRCPIVFG-MYLWSRITSA-N 432.523 2.376 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9450753 RMAZZUUXNXXLIX-IVMUMDBHSA-N 426.560 2.347 30 40 IEEB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 12861131 OQTASOWNJGDZRS-UHFFFAOYSA-N 427.526 2.463 30 40 IEEB CCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 58209301 OZLOLILGISDPOB-WMZOPIPTSA-N 434.562 2.036 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2CC(=O)N(CC)C2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 257326022 WVLUDNOOOZHTMA-DHIUTWEWSA-N 446.551 2.385 30 40 IEEB O=C(N=C1C=CC(=[S@](=O)(O)N2CCCC2)C=C1)c1ccc(CN2CCOCC2)cc1 409416083 GHCJJASRMNRYFR-UHFFFAOYSA-N 429.542 2.167 30 40 IEEB O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1ccc(S(=O)(=O)O)o1 2295000 LUNMBIYKAOJIGS-NGYBGAFCSA-N 437.231 2.362 30 40 IEEB CC(=O)Nc1cccc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)c1 15933670 CVRQKKYOBRYTPB-ZMOGYAJESA-N 427.413 2.296 30 40 IEEB NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2F)CC1 59488652 YDNLKSPKMGYOAA-WSDLNYQXSA-N 449.464 2.066 30 40 IEEB Cn1c(N/N=C/c2ccnc3ccccc23)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 8996408 OWLKJEQZOWIRRX-VULFUBBASA-N 439.479 2.476 30 40 IEEB Cc1cc(C)nc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccccc4C#N)nc32)n1 9349216 CCJJTXUOKKZGEB-UHFFFAOYSA-N 432.469 2.118 30 40 IEEB COc1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 15894578 UJLKFFCRCPIVFG-HTSCIXTASA-N 432.523 2.376 30 40 IEEB Cc1cc(C)nc(N/C(=N\C(=O)/C=C/c2ccc3c(c2)OCO3)NCCc2c[nH]cn2)n1 14729899 DQRRMFRNIPWDHA-GQCTYLIASA-N 433.472 2.385 30 40 IEEB CC(=O)Nc1cccc(NC(=O)C[C@H]2NC(N/N=C/c3ccc(Cl)cc3)=NC2=O)c1 71282411 HWHZSLAILHUVDO-ZTBJCTOSSA-N 426.864 2.105 30 40 IEEB COc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2ccc(F)cc2)cc1 8295595 JKGLYRUJTULDFV-FCCRUCBYSA-N 445.516 2.035 30 40 IEEB biogenic,in-vitro C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccccc1C(F)(F)F 9827528 SHMJANXWZKSOOI-UHFFFAOYSA-N 428.436 2.427 30 40 IEEB Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)CC2)no1 22789794 KKEPJNYXPZBUAN-FQEVSTJZSA-N 440.548 2.208 30 40 IEEB C=CCN1C[C@H](C(=O)NC2CCN(Cc3cc(-c4ccccc4F)nn3C)CC2)CC1=O 72390497 NNYFRSALGNBGNQ-QGZVFWFLSA-N 439.535 2.341 30 40 IEEB COC(=O)c1cccc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccc(OC)cc3)CC2)c1 95947375 UKZFMPCOZBFHMA-FQEVSTJZSA-N 429.498 2.053 30 40 IEEB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(CC#N)cc1 226053605 SKRWBWRLCKHCSW-UHFFFAOYSA-N 429.498 2.100 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 9291222 LYBPPOZAYIRMDE-ZJVHTTKQSA-N 437.326 2.460 30 40 IEEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1C 9232766 BVTCUCSVXXWDQX-LJQANCHMSA-N 440.500 2.343 30 40 IEEB biogenic O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccncc1 102882608 ZWTSGWGUBRXJQX-NHFXJNLRSA-N 425.460 2.365 30 40 IEEB O=C(O)CNC(=O)C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)N(Cc2ccco2)C1=O 27641915 NHIAXJUZECBJFQ-NRYDKDQISA-N 440.481 2.370 30 40 IEEB CCOC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409404623 DYVVVZBXRFUFKK-RUUSSUOPSA-N 427.413 2.066 30 40 IEEB Cc1nn(C(C)C)c(C)c1CC(=O)NCC#CCNC(=O)Cc1c(C)nn(C(C)C)c1C 645972103 BEABXVDCOJJYKW-UHFFFAOYSA-N 440.592 2.496 30 40 IEEB COc1ccc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1OC 19611425 QTYCGNBYKJQLHW-YDZHTSKRSA-N 430.413 2.355 30 40 IEEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)OC(C)C 409408795 RPCIVBJJPNFMRI-HZVDNRATSA-N 442.468 2.175 30 40 IEEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Br)cc1 9489355 AOBPEVVDRJZMHE-OAHLLOKOSA-N 446.301 2.407 30 40 IEEB C=CCn1c(SCC(=O)N([C@H](C)CC)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 9666155 XOSQPFZFVQJPSG-HZPDHXFCSA-N 449.598 2.489 30 40 IEEB C=CCS(=O)(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1 19016119 VUWMNLQBJJDFHC-OAHLLOKOSA-N 434.587 2.085 30 40 IEEB CCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 22917722 IRVQBFFDIRCLON-IBGZPJMESA-N 431.924 2.042 30 40 IEEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1 103298656 DHYNBKSMIBLBNU-ATJXCDBQSA-N 429.498 2.452 30 40 IEEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc(OC)c1 59514547 XRLYJKYYTSPYLE-PXLXIMEGSA-N 427.509 2.162 30 40 IEEB CCN(CC)C(=S)S[C@H]1CC(=O)N(c2ccc(S(=O)(=O)/N=C(/C)O)cc2)C1=O 1779492 OWYPAZZUZOELLF-AWEZNQCLSA-N 443.572 2.344 30 40 IEEB C=C(C)CN(CC)C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 7989834 WPLPBFFKHIYBJD-INIZCTEOSA-N 427.523 2.017 30 40 IEEB Cc1cc(C)n2nc(CCCNC(=O)[C@H]3CCCN(C(=O)c4ccco4)C3)c(C#N)c2n1 40088576 HCRVGMCDUGBLJQ-KRWDZBQOSA-N 434.500 2.412 30 40 IEEB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(C(=O)OCC#N)cc2)c1 32866061 BXSMJUDAGYREQQ-UHFFFAOYSA-N 435.889 2.201 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102550454 KSSLBOCODHHZDI-GHNGSUTGSA-N 430.388 2.165 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CC1 12806926 BUSACSBMXWPDGX-SFHVURJKSA-N 431.901 2.048 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c(C)n1 13731941 ZIAKAQNTMYNMED-GOSISDBHSA-N 428.514 2.065 30 40 IEEB C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 95459272 VGRHDEWUPJAWOQ-HOTGVXAUSA-N 435.546 2.329 30 40 IEEB COC(=O)COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407273 MAYGKSSGCSSPKY-NXKWAJLKSA-N 433.258 2.142 30 40 IEEB N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1 222831354 LDMFOYISHRTRBX-UHFFFAOYSA-N 435.889 2.250 30 40 IEEB NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1c1ccc(S(N)(=O)=O)cc1 3349185 LLVUAGWUHSYPOU-UHFFFAOYSA-N 430.486 2.313 30 40 IEEB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccccc2OC)cc1 10232099 BNYHOWOQSXKMHI-LJQANCHMSA-N 435.440 2.405 30 40 IEEB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)c1C 103326417 YIHFKBIFXBQJBG-RELWKKBWSA-N 432.483 2.187 30 40 IEEB Cc1ccc(/N=N\c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1 104308853 JYJLAZOWRAUFBK-KCIYKBKWSA-N 444.513 2.402 30 40 IEEB Cn1ncc2c(N3CCC(OCC#CCN4CCN(c5ccccc5)CC4)CC3)ncnc21 1889214348 OMFJHTMWJBBNQP-UHFFFAOYSA-N 445.571 2.174 30 40 IEEB CCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C 12558774 XEDXHUWLZAYPHS-ZVHZXABRSA-N 432.484 2.479 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1OC 102505178 XMCVEFJSELXDDQ-YDJIHCHBSA-N 425.485 2.472 30 40 IEEB CC[C@H](C)Oc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 408600927 HHMGWWPSFBNPQX-CSUZIONRSA-N 441.536 2.168 30 40 IEEB COc1cccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 9187537 YZHLEDGTSBGAOD-DQBSXFRDSA-N 446.550 2.371 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 8974706 RMOXPADIDZBKBE-KUWGAMMKSA-N 434.461 2.486 30 40 IEEB CCN(CC)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 105350047 ZJROHENWEBCPKV-POYDUOAFSA-N 437.587 2.313 30 40 IEEB C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 4268242 GWDJUKOHZWNSBO-OBDAOTHTSA-N 434.529 2.179 30 40 IEEB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1 9244952 UZQXPMJVDQXMCK-MXLWSZSJSA-N 427.482 2.398 30 40 IEEB COc1ccccc1[C@@H]1/C(=C(\O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1CCOCCO 102868069 YPPGTQWTRICSDP-LFVOPCPISA-N 442.424 2.034 30 40 IEEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)c1 102556917 SBUHKBBVMCMBFF-SELCWUDQSA-N 433.482 2.196 30 40 IEEB C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)s1 224220656 PPZGJSFUAVLUFX-UHFFFAOYSA-N 440.528 2.279 30 40 IEEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 4744091 KYVZRGYRHWSJFB-OOACPSMNSA-N 434.504 2.467 30 40 IEEB biogenic,in-vitro CCn1c(SCC(=O)/N=C2/NCCS2)nnc1[C@H](C)NC(=O)c1ccccc1F 9263912 OGCPZTJRLDKYNM-NSHDSACASA-N 436.538 2.239 30 40 IEEB COc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1S(=O)(=O)N(C)C 13724762 MPKUVZOYSUPHSE-UHFFFAOYSA-N 430.490 2.171 30 40 IEEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 95116735 DYYCHIKWQGTUOP-FQEVSTJZSA-N 442.491 2.466 30 40 IEEB COC(=O)c1cccc(S(=O)(=O)N2CCN([C@H](C#N)c3ccc(OC)cc3)CC2)c1 95947374 UKZFMPCOZBFHMA-HXUWFJFHSA-N 429.498 2.053 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1C 102857627 NDJKSXUAQBCRIF-MRJHHRETSA-N 437.496 2.153 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCO)c(OC)c1 102882095 HFXPEODAEOJKGG-GHNGSUTGSA-N 428.397 2.026 30 40 IEEB C/C(=N\OCC(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2 9959424 SAIANXCYLIEXMF-DHRITJCHSA-N 438.396 2.388 30 40 IEEB CC(=O)Nc1ccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1 17222272 SYBOIIILYUMIDY-NMYAVHRMSA-N 433.445 2.388 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 100937447 IPIQRDFSBBIIRR-MQINBFPNSA-N 430.935 2.192 30 40 IEEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1OCC 409213465 VRIKTHAHMXZBRX-AQTBWJFISA-N 432.498 2.286 30 40 IEEB CC1(C)CC(=O)C(=NNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)C1 9090452 CEPJLWDSCYGKCD-UHFFFAOYSA-N 427.910 2.087 30 40 IEEB COc1ccc(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 9140558 HIMPJOGZPHWQPH-XSFVSMFZSA-N 434.474 2.460 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1 20103277 JHUWRQZLANNZKU-OAQYLSRUSA-N 438.480 2.311 30 40 IEEB CCn1c(=O)c2ccccc2n(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1=O 32900403 CZEZEPFZABIHNB-UHFFFAOYSA-N 429.398 2.370 30 40 IEEB N#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1 70897201 SVEZTWSFSOUZCE-UHFFFAOYSA-N 446.511 2.051 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 101308682 BYGNTYNSYDLWQW-NMYYYKRWSA-N 437.326 2.460 30 40 IEEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118917788 KYVZRGYRHWSJFB-UDZLSOLHSA-N 434.504 2.467 30 40 IEEB CCCCOc1cccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 9421910 HYSBNZPIZJDCSW-SBOQUQFBSA-N 440.543 2.332 30 40 IEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)cc2)cc1 9458162 FFOZVNUDXGMVRK-FQEVSTJZSA-N 427.453 2.378 30 40 IEEB CCOC(=O)[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-] 409408359 PXPLMCQHORMRHK-UCQBOQSVSA-N 427.413 2.066 30 40 IEEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1 9236086 DADQGUGTEVIVQA-UHFFFAOYSA-N 435.513 2.447 30 40 IEEB N#Cc1ccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 9793775 WOVIBFBQEXUZHC-UHFFFAOYSA-N 441.447 2.479 30 40 IEEB NC1=C(c2ccccc2)C(=O)CN1c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 15905998 CKSUKUGMPHFBTM-UHFFFAOYSA-N 448.504 2.303 30 40 IEEB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 21548838 OQMKQHSPMWALFJ-UHFFFAOYSA-N 438.487 2.175 30 40 IEEB CC(=O)Nc1nc2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)cc2s1 40139031 RELBSDOPKOPJSF-UHFFFAOYSA-N 443.510 2.386 30 40 IEEB COCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222257 UPSIDXWAZRQSSV-NHFJDJAPSA-N 428.452 2.002 30 40 IEEB COCCn1/c(=N\C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919058 LZDUONRBWLEXOT-OOAXWGSJSA-N 431.427 2.356 30 40 IEEB C=CCC1=C[C@]2(OC)C(=O)C(OC)(OC)[C@@H]1[C@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C 102978827 XBKKBTPYPCCCKA-UDKICSLYSA-N 448.512 2.357 30 40 IEEB C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 12907155 HJOYYGSWSGWLCV-RDJZCZTQSA-N 432.571 2.478 30 40 IEEB CCOc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1O 13204778 VLXQVCBCVOWXIY-ZMOGYAJESA-N 448.483 2.032 30 40 IEEB CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCCOC)C1 102694391 ZGOMWXWJPHFVKE-HOTGVXAUSA-N 426.473 2.206 30 40 IEEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 102736498 UWCFIGCVNQJRRU-LFVOPCPISA-N 444.919 2.434 30 40 IEEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 9580832 YZWCKPQXDRTWHX-DJCGZYENSA-N 430.507 2.259 30 40 IEEB C/N=C1/S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C(=O)N1C 408930008 QTZCGSIWEQYUON-FLPZBXERSA-N 446.266 2.375 30 40 IEEB C[C@@H](Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)C(=O)O 409407339 TVFSVQXAGMYDRK-HTJBVVOSSA-N 433.258 2.442 30 40 IEEB N#Cc1cccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)c1 97112666 MVPZCHMQBZCBQN-OAQYLSRUSA-N 442.479 2.019 30 40 IEEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)c1 102556926 SBUHKBBVMCMBFF-GHNGSUTGSA-N 433.482 2.196 30 40 IEEB O=C(O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1cccc([N+](=O)[O-])c1)C2=O 2266384 FTNXZZHVYLLNEB-UHFFFAOYSA-N 442.361 2.363 30 40 IEEB C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 8738253 IKEYJMJRPCLYTI-UHFFFAOYSA-N 449.342 2.086 30 40 IEEB O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 8854956 URWAIJRBNNXUBO-KRWDZBQOSA-N 427.369 2.464 30 40 IEEB COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1OC 13725046 GYLALTIDJHDTON-FQEVSTJZSA-N 442.516 2.194 30 40 IEEB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NC1CC1 14246382 ZLWMMZDVCHKDPM-ZDUSSCGKSA-N 443.481 2.192 30 40 IEEB C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 100430878 ISEBNPVAKKZAKL-IKVZYYAVSA-N 441.572 2.221 30 40 IEEB C[C@@H](Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])C(=O)O 409408422 QMEGAWAZWWDCAI-ZJRUXDJCSA-N 433.804 2.241 30 40 IEEB N#Cc1c2n(c(=O)n(CC(=O)N(CCc3ccccc3)Cc3cccs3)c1=O)CCC2 9781255 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SUOARXQQPGGKFQ-HKWRFOASSA-N 427.402 2.069 30 40 IEEB Cc1ccc(CCNC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 9860352 ZGRIUUAWQWWHBS-OALUTQOASA-N 429.567 2.457 30 40 IEEB Cc1nc(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 13552808 KLNOLBPKZZJMNE-UHFFFAOYSA-N 447.539 2.078 30 40 IEEB C[C@@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1 18591882 WSDHIARJFILPCS-GFCCVEGCSA-N 440.843 2.447 30 40 IEEB COc1ccc(-c2n[nH]cc2/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC 19638009 FOABFDUCSGOWGT-WSDLNYQXSA-N 443.485 2.365 30 40 IEEB Cc1nnc(N2CCN(C(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)c(C#N)c1C 58439620 SLOYISNXZXOCOP-FQEVSTJZSA-N 438.507 2.207 30 40 IEEB C[C@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)N1CCOCC1 19079806 SURPQOVCDSMFBR-HXUWFJFHSA-N 438.572 2.209 30 40 IEEB COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc(OC)c1OC 70462148 GKMMDCFPAMAXLF-UHFFFAOYSA-N 426.429 2.455 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9042840 VBDXNKGGGIZOCC-MRJHHRETSA-N 437.496 2.234 30 40 IEEB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 23075657 GQJNEWGTJRNLQK-ZDUSSCGKSA-N 447.455 2.125 30 40 IEEB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NCc3cc(C#N)n(C)c3C)CC2)cc1 48363603 KCQUATIQBYLUTL-UHFFFAOYSA-N 429.546 2.107 30 40 IEEB O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1 102700666 ZJQUMZQFHQLJBN-ACOYQDLFSA-N 432.885 2.344 30 40 IEEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C1=O 409125349 DYEAPUKFOGQVBS-MDWZMJQESA-N 439.262 2.478 30 40 IEEB C=CCN1C(=O)NC(=O)/C(=C\c2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 409211518 NQXMFDQTCXOTLO-CPNJWEJPSA-N 447.447 2.438 30 40 IEEB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1 9244949 UZQXPMJVDQXMCK-GIYGXLGSSA-N 427.482 2.398 30 40 IEEB C[C@@H]1CC(=O)[C@@H](CC(=O)O)[C@@H]1[C@@H](C(=O)C(=O)Nc1cc(Cl)ccc1Cl)[N+](=O)[O-] 17214024 ZCSJDMLHTYMQPU-ZDBZQRRNSA-N 431.228 2.462 30 40 IEEB Cc1ccsc1/C=c1/s/c(=C(/C#N)C(=O)NC2CC2)n(-c2ccccc2F)c1=O 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O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1cc([N+](=O)[O-])cc(Br)c1O 100237592 BJUZHLVXPFXLHR-CWCNEVJJSA-N 432.230 2.450 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c(OC)c1 102746093 XJIBWJJCYQBYAE-NHFXJNLRSA-N 442.468 2.051 30 40 IEEB N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(Cc6cccnc6)C(=O)[C@@H]45)[C@H]23)cc1 9488358 QGIBDGKLFHSONI-DJIXWYQQSA-N 428.448 2.154 30 40 IEEB O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 9580831 YZWCKPQXDRTWHX-BSJFBBQISA-N 430.507 2.259 30 40 IEEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCO2)c1cccs1 85412614 VGXMDBIBVLERGJ-LJQANCHMSA-N 442.493 2.387 30 40 IEEB C=CCN(c1ccc(C(=O)NCCN2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 224379052 VBBNQCPKCCUZLD-UHFFFAOYSA-N 427.526 2.420 30 40 IEEB N#CCCN(C(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)c1ccccc1 3286406 BIBPLGBOSAYCDG-UHFFFAOYSA-N 444.831 2.468 30 40 IEEB CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 5268877 FJYIXYFSMHGQTP-CMQBPOAVSA-N 425.576 2.089 30 40 IEEB COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)NC(C)(C)C)cc(C#N)c1=O 23658879 USIUCUNAJDABSB-UHFFFAOYSA-N 443.475 2.420 30 40 IEEB COc1cc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1O 408730228 PEPIMVDZAGONNO-UHFFFAOYSA-N 426.246 2.375 30 40 IEEB O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 1626684 UNVGZMGBVIZMOB-HIFRSBDPSA-N 442.365 2.269 30 40 IEEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3O)n2CCCc2ccccc2)n(C)c1=O 32815356 IHDCNOSNTCDOLA-BUVRLJJBSA-N 432.484 2.218 30 40 IEEB Cc1cc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 585295013 YBWVRKRNNUTCJA-HNNXBMFYSA-N 441.561 2.285 30 40 IEEB CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCCO)cc1 2644255 NNAYASCVTJLOSH-IBGZPJMESA-N 439.497 2.421 30 40 IEEB CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)o1 2720227 NAKZGWGRBJVXDL-UHFFFAOYSA-N 434.503 2.003 30 40 IEEB COc1ccc(CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 12931751 HKOAGNBMDYJHFO-UHFFFAOYSA-N 449.916 2.422 30 40 IEEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OC 409211710 NZAPBURYGHNULZ-GZQZNAIASA-N 430.482 2.039 30 40 IEEB COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1OC 20677286 LXHYEKMUTULDLE-HXUWFJFHSA-N 440.500 2.251 30 40 IEEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C 101313230 VYISHGSMMNOYHR-UZXCTNKVSA-N 447.376 2.314 30 40 IEEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 102716252 IAKXZFLSAKKFCH-STWLBSENSA-N 444.534 2.302 30 40 IEEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(C)n1 102737827 SWMZPPRDSQFSDB-MRJHHRETSA-N 436.512 2.237 30 40 IEEB CN1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCN(C(=O)c2ccc(C#N)cc2)CC1 1772595394 SHEKDHGEZKPQCH-HSZRJFAPSA-N 443.551 2.149 30 40 IEEB COc1ccccc1CN1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 9187042 QDAWNXMJVRJHHS-WLSHBCHJSA-N 446.550 2.371 30 40 IEEB COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1 10029523 KGXNXBBTRGOWQU-UHFFFAOYSA-N 447.538 2.335 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1OC 102880752 SPZRAXXXIHUDLE-NHFXJNLRSA-N 442.468 2.051 30 40 IEEB O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102890274 QHXDWCUTRDCIPI-UYTDBDHRSA-N 427.325 2.009 30 40 IEEB CC(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1 206606360 VOGSFONIROKRBF-UHFFFAOYSA-N 442.545 2.138 30 40 IEEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC 408951099 LDUHIJMBAGGVQM-MHWRWJLKSA-N 434.404 2.492 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1)c1ccc([N+](=O)[O-])cc1 9425232 POYTZFBGZWODEU-SFHVURJKSA-N 430.388 2.321 30 40 IEEB COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2ccccc2OC(F)F)N1 71284362 CHPJPDBYYPSQCJ-YTRQYYDFSA-N 431.399 2.103 30 40 IEEB CCCCOc1cccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101310387 HYSBNZPIZJDCSW-VHJGWARJSA-N 440.543 2.332 30 40 IEEB C#CCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br 409049541 WFXNNCZOLYVDRI-UHFFFAOYSA-N 444.104 2.138 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OCC)c1)S(C)(=O)=O 22390718 DSQTZOSXULRZIZ-UHFFFAOYSA-N 431.514 2.406 30 40 IEEB CC(C)S(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)cc1 1889184622 NBKODTDHPIMKAY-BGYRXZFFSA-N 438.553 2.273 30 40 IEEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 8926801 QDUKIJSMOLJDNY-OAQYLSRUSA-N 438.480 2.311 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 9292181 RUBUSLNPLHEACF-VHTNCOBCSA-N 437.326 2.460 30 40 IEEB COc1ccccc1[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCOCCO 9425061 XOECCYUIILHZLW-LJQANCHMSA-N 442.424 2.191 30 40 IEEB N#Cc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 35388243 QOIVJKPNESBDPI-QFIPXVFZSA-N 438.553 2.228 30 40 IEEB O=C(O)COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 8694775 RLKMZUCPLYLWBB-OEAKJJBVSA-N 449.471 2.361 30 40 IEEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)c2ccccc2)cc1 8972463 PXZRFMBAMVKKRV-QJTDOHDFSA-N 448.483 2.002 30 40 IEEB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2(C#N)CCCCC2)CC1 89407004 ZZLFAVQVOSHWHF-UHFFFAOYSA-N 433.530 2.217 30 40 IEEB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 222744463 CFMAABFIDSBNAM-UHFFFAOYSA-N 429.498 2.184 30 40 IEEB C=CCOc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224480824 ZZVKAVWHZSLOBD-UHFFFAOYSA-N 446.525 2.081 30 40 IEEB C=CCN1CCN(C(=O)[C@H]2CC(=O)N(CC)C2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 257326023 WVLUDNOOOZHTMA-GOTSBHOMSA-N 446.551 2.385 30 40 IEEB Cc1c(C2=NS(=O)(=O)N(C)C(/C(O)=N/c3ccc([N+](=O)[O-])cc3Cl)=C2)cnn1C 57742071 YOTIWZCHNKALST-UHFFFAOYSA-N 438.853 2.442 30 40 IEEB CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(C(=O)OC)Nc3nnnn32)ccc1O 10232435 ZMNIWLXAWUHQKI-MRXNPFEDSA-N 427.442 2.164 30 40 IEEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)c1C 13127327 NAYPBJDDECDHGK-SFHVURJKSA-N 429.473 2.459 30 40 IEEB COC(=O)c1cc(C)nc2nc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c(=O)c12 48355191 PIPOAJMSVWCUFF-LBPRGKRZSA-N 429.502 2.236 30 40 IEEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(O)c(OCC)c1 103472772 CVDHRWKLIYGYRO-UGTOYMOASA-N 432.469 2.289 30 40 IEEB C(#CCN1CCN(c2ccccc2)CC1)COC1CCN(c2ncnc3n[nH]cc23)CC1 1889246751 PZEBHLQDFICEDM-UHFFFAOYSA-N 431.544 2.164 30 40 IEEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Br)cc1 9489354 AOBPEVVDRJZMHE-HNNXBMFYSA-N 446.301 2.407 30 40 IEEB C=CCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O 19015308 FVYQMMMVBVGYMF-KRWDZBQOSA-N 437.525 2.156 30 40 IEEB C=CC(C)(C)[C@]12C=C(OC)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)N[C@]31N(OC)c1ccccc12 33953880 SOHAVULMGIITDH-LLJFGHROSA-N 447.495 2.438 30 40 IEEB COc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C(/C)O)cc2)cc1OC 95447964 TYEHMGWAJUGWNS-UHFFFAOYSA-N 428.488 2.478 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1 9046651 VBTRECJNTOSBTP-LFVOPCPISA-N 427.888 2.489 30 40 IEEB Cc1cccc(CCNC(=O)c2cccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 9860365 CZANLUOXKZPDEB-RTBURBONSA-N 429.567 2.457 30 40 IEEB C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccn(C)n2)C1 19290867 ZFHCXSFSNKVVMK-RUZDIDTESA-N 427.508 2.307 30 40 IEEB Cn1c(NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)c(C#N)c(=O)n(C)c1=O 22844599 ZHDVQWPNACHOMR-UHFFFAOYSA-N 443.507 2.357 30 40 IEEB CS(=O)(=O)c1ccccc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N 25164549 NOAJPCWWMISORZ-UHFFFAOYSA-N 441.488 2.231 30 40 IEEB O=C(O)COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c1 27489561 IFMUMCVMJGQTKW-BTZNOAQDSA-N 426.454 2.100 30 40 IEEB NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(Cl)c([N+](=O)[O-])c2)C1=O 100423269 ANQMSNIWNSUCFH-XSFVSMFZSA-N 447.820 2.414 30 40 IEEB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C#N)C1 6528368 CUOLFAOOOSXPMO-UHFFFAOYSA-N 432.527 2.027 30 40 IEEB N#CCn1c(COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)nc2ccccc2c1=O 13129914 NFLLHKRMMJAKOX-GOSISDBHSA-N 430.464 2.054 30 40 IEEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3C(=O)c3ccccc3S(=O)(=O)C(F)F)C2)nc1 1889179464 AHJIICKPGPULLM-GDBMZVCRSA-N 432.452 2.300 30 40 IEEB N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccccc5)CO[C@H]34)n2)c1 8297365 NVEDZPPSPQIZLA-FNAHDJPLSA-N 427.464 2.392 30 40 IEEB biogenic,in-vitro Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)n1 9658549 LHYIPJQBIGCLBY-UHFFFAOYSA-N 436.584 2.257 30 40 IEEB COCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)cc2C1=O 9700742 QGSQZDMJUXWIJT-AWEZNQCLSA-N 435.436 2.375 30 40 IEEB C[C@H]1CCc2c(sc(NC(=O)CN3CCN(CC(=O)NC(C)(C)C)CC3)c2C#N)C1 32539328 UKSIYZRFTPJOBJ-HNNXBMFYSA-N 431.606 2.215 30 40 IEEB Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101312547 QSFSGRNYJXNWCY-RSFRFDCHSA-N 439.559 2.121 30 40 IEEB CCCCCCCCN1C(=O)/C(=C(/C)NCCCN2CCN(C)CC2)C(=O)NC1=S 102159998 ZBLDRXJSADRBRK-HNENSFHCSA-N 437.654 2.091 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(F)cc2)cc1 102436578 GXAHLTACYSKRLY-JBCNATCCSA-N 439.487 2.161 30 40 IEEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c(C)n1 102735749 XVMPWMBWIIRAKO-WOOAAIBNSA-N 442.541 2.299 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccc(OC)cc3O2)CC1 247948521 KTYJITJFVPFIDJ-MBBIILEFSA-N 425.529 2.280 30 40 IEEB C=CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 1321272 VYRDCPWUEHZBAN-XMMPIXPASA-N 430.416 2.347 30 40 IEEB biogenic CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C)c1ccc(Br)cc12 8748013 NVWWOOLYBSDFJE-FQEVSTJZSA-N 447.285 2.434 30 40 IEEB O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 9488489 YZWCKPQXDRTWHX-LFKKDODXSA-N 430.507 2.259 30 40 IEEB COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)c1 13685881 BDGGRGWPZWPFPY-FQEVSTJZSA-N 442.516 2.194 30 40 IEEB N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc2c1CCCC2 103067535 KIOXOKUPQDBKEQ-OKILXGFUSA-N 429.498 2.155 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 227204351 IEVGJJVXALPPKZ-ZKEBBBNJSA-N 429.561 2.077 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)[C@@H]1CCCO1 8974741 CFVLYUWEGWPWNV-PPPKRBRQSA-N 434.461 2.486 30 40 IEEB COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(O)c(OC)c1 102959764 WLYNDWSUGKBCEV-CUAZKVIDSA-N 442.497 2.165 30 40 IEEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)s1 222761938 CAWZTEILPOYVAW-ZDUSSCGKSA-N 426.545 2.290 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9045719 RMAZZUUXNXXLIX-WLTGHIPFSA-N 426.560 2.347 30 40 IEEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1 102691922 RUVGDQJNKFUXAI-NHFXJNLRSA-N 426.469 2.351 30 40 IEEB C#CCN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21 103013862 NIBUEQGREKBPNM-JKPKGCNWSA-N 445.544 2.392 30 40 IEEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118917790 KYVZRGYRHWSJFB-OFVQGWEESA-N 434.504 2.467 30 40 IEEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O 409275059 HPXBLMUEKPCWCF-UHFFFAOYSA-N 429.274 2.468 30 40 IEEB N#Cc1ccc(OCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 9703799 RBOFEORNKGPDHB-UHFFFAOYSA-N 426.432 2.464 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1 9725965 SRMLDICPURZORN-UHFFFAOYSA-N 447.900 2.130 30 40 IEEB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O 22297347 ZRGPILZYBYIJQM-FQEVSTJZSA-N 426.816 2.346 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1 102927716 JDQNXTADTNCMJZ-LFVOPCPISA-N 441.440 2.332 30 40 IEEB CCN1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1 9057769 CTTGJLPYZZTLOJ-UHFFFAOYSA-N 439.537 2.202 30 40 IEEB C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O 4249501 RGSQKVGZDZDVMF-AWEZNQCLSA-N 425.489 2.278 30 40 IEEB CSCC[C@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O 9540241 WAEDPRVCOYLWBO-GOSISDBHSA-N 437.477 2.458 30 40 IEEB Cc1cc(C)nc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)NCCc2cnc[nH]2)n1 14729893 IDLWDICXPNLLII-UHFFFAOYSA-N 433.925 2.459 30 40 IEEB C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2cnccn2)CCO1 19016007 YYGBXVLNIHEQPS-RUZDIDTESA-N 443.507 2.295 30 40 IEEB CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 24192976 WZPQMIAYVFWQQL-VWLOTQADSA-N 449.507 2.356 30 40 IEEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2CCc1ccccc1 8916449 DFVVOBWOZNCTOF-LPYMAVHISA-N 433.428 2.020 30 40 IEEB Cc1nc2sc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c(C)c2c(=O)[nH]1 9223787 SQJHZPDNMOOGFR-UHFFFAOYSA-N 427.398 2.177 30 40 IEEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 252678339 DZPROHKVTKFBQP-FGYMQDHSSA-N 448.560 2.244 30 40 IEEB biogenic C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C(=O)NC1=S 408901898 IOPPDQMJYMSQRE-KPKJPENVSA-N 438.889 2.103 30 40 IEEB C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 12907141 HJOYYGSWSGWLCV-NVXWUHKLSA-N 432.571 2.478 30 40 IEEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCNCCO)cc1 15022661 HKYURVAQELAYPI-FQEVSTJZSA-N 428.460 2.385 30 40 IEEB CN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 15890547 DLSFOPHBFKHDCH-ZPTLURPKSA-N 445.566 2.433 30 40 IEEB CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2nc3c(cc2C#N)COCC3)CC1 2298125788 APSXDSHBBRIDJE-UHFFFAOYSA-N 437.525 2.076 30 40 IEEB Cn1c(=O)c2c(nc(N/N=C/c3cccc(O)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O 9373961 XSSOPFCAARFRDY-FOKLQQMPSA-N 438.875 2.287 30 40 IEEB O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 11999263 IMIXBZXDLDWLCQ-NFPAXOPASA-N 430.935 2.192 30 40 IEEB COc1ccc(/C=C2/Oc3cc(OCC(=O)NCCC(=O)O)ccc3C2=O)c(OC)c1 8876733 DQJQPFPIEZWYBC-DJKKODMXSA-N 427.409 2.290 30 40 IEEB biogenic C=CCn1c(N2CCN(C(=O)c3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28556037 RIMHBZQZSXJRLS-UHFFFAOYSA-N 432.480 2.316 30 40 IEEB C#CCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccc(C)cc1 57997105 MLEUAZXQUDDADG-UHFFFAOYSA-N 439.581 2.104 30 40 IEEB COc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101318395 AKMAJOSUUWJUBO-QSDHIIRHSA-N 446.550 2.371 30 40 IEEB CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@@H](C)O[C@H](C)C2)SC1=S 2254460 UFLBLSHMDVNUDM-OPMRDKFTSA-N 432.571 2.400 30 40 IEEB C=CC(C)(C)[C@@]12C=C(OC)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@@]31N(OC)c1ccccc12 14588066 SOHAVULMGIITDH-ZQUHOTTBSA-N 447.495 2.438 30 40 IEEB N#Cc1ccsc1NC(=O)CCN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 32652440 GWBVYAUYQNXRNU-UHFFFAOYSA-N 440.497 2.233 30 40 IEEB CN(C)S(=O)(=O)N1CCC2(CC1)CN(C(=O)c1cccc(C#N)c1)Cc1ccccc12 96242512 MDSNCNMXWMWZSN-UHFFFAOYSA-N 438.553 2.354 30 40 IEEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(=O)O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102573256 AFTCQWMDAGOMEO-GHNGSUTGSA-N 426.381 2.500 30 40 IEEB COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 9579787 NKFYELFZYBBPRR-FQEVSTJZSA-N 444.539 2.356 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@H](c2cccc(F)c2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102898042 OUDJQVDXHIZPDA-SELCWUDQSA-N 430.388 2.165 30 40 IEEB C=C1C(=O)[C@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@H](OC(C)=O)C[C@@H]1[C@H]3O 226340946 GWDJUKOHZWNSBO-ROXXUAKLSA-N 434.529 2.179 30 40 IEEB COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)cc1 12520686 DLWUGPQSWPMFJT-ZMOGYAJESA-N 432.484 2.245 30 40 IEEB C=CCc1cc(C(=O)NC2CN(S(=O)(=O)c3ccc(OC)cc3)C2)cc(OC)c1OC 89453890 HXIFAMKURTWKAI-UHFFFAOYSA-N 446.525 2.244 30 40 IEEB C/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 102960302 XASFRVNMVUTYPY-ILMMAIJJSA-N 442.497 2.460 30 40 IEEB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)NC1CC1 14246385 TWRAGPZHDDFIFT-CYBMUJFWSA-N 443.481 2.192 30 40 IEEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c1C 102879626 YQOVAADMBMHUGR-WENBPLFZSA-N 440.500 2.187 30 40 IEEB COc1ccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 102748211 WIPPJOWVTOZNNO-NHFXJNLRSA-N 426.517 2.419 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 9293184 RQLVMMHWLSRYKP-YOSPKHMWSA-N 437.326 2.460 30 40 IEEB N#CCCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)c1ccc(F)cc1 9111971 YGRUGBCFLDYQBB-UHFFFAOYSA-N 430.392 2.242 30 40 IEEB COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1 9409584 PXFVBHGQEHITAO-DJCGZYENSA-N 446.506 2.339 30 40 IEEB COc1cccc(N(C/C(O)=N/CCN2CCOCC2)S(=O)(=O)c2ccccc2)c1 13566835 CXUQDLQHPZCNNR-UHFFFAOYSA-N 433.530 2.179 30 40 IEEB COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(OC)c1OC 18201250 BZEXVRMMAYVQSX-HNNXBMFYSA-N 433.420 2.254 30 40 IEEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H]3CSC[C@H]3O)C[C@H]1C)C2=O 604404369 FPYUQGZUQAFNTJ-VEKHXOEJSA-N 439.917 2.230 30 40 IEEB biogenic O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 13541276 IPIQRDFSBBIIRR-BAEHRGANSA-N 430.935 2.192 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1/C=N/Cc1ccccn1 408532483 IGTYHNBYCCVXTA-LEBHLANCSA-N 448.220 2.156 30 40 IEEB COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)c1OC 13692587 MKZYPZFDBAQFDM-GOSISDBHSA-N 428.489 2.184 30 40 IEEB C=CCNC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32649648 QWAQFYHWUVGJDD-UHFFFAOYSA-N 442.537 2.483 30 40 IEEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cccc(C)c21 95472505 DQSGFRFMQSKXTE-QHCPKHFHSA-N 438.451 2.413 30 40 IEEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H]3CCOC(C)(C)C3)nnc12 95973825 HXWZBMNIWVZNQE-CQSZACIVSA-N 427.530 2.396 30 40 IEEB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 2664786 GWUJFVCHXHJGDO-UHFFFAOYSA-N 427.482 2.419 30 40 IEEB CCCCOc1cccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 9421912 HYSBNZPIZJDCSW-WZHXCRBMSA-N 440.543 2.332 30 40 IEEB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1 13565691 ZKCVUTLDDYSHCM-JOCHJYFZSA-N 449.555 2.411 30 40 IEEB N#Cc1ccc(OCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(Cl)c1 14253487 JMLPWIBLKICHKN-HXUWFJFHSA-N 441.871 2.101 30 40 IEEB O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 100937442 IPIQRDFSBBIIRR-OFGXNVERSA-N 430.935 2.192 30 40 IEEB C=CCN(c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1)S(C)(=O)=O 216939961 KEQZTWPBDVCDDE-UHFFFAOYSA-N 442.585 2.320 30 40 IEEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 9926608 IVGIXOJIXGNNIV-SFHVURJKSA-N 440.496 2.303 30 40 IEEB C=CCn1c(C)nnc1SCC(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 12855349 SGVFYEXKSSLFKB-AWEZNQCLSA-N 426.589 2.142 30 40 IEEB N#Cc1cccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C#N)c3)C(=O)[C@H]42)c1 17196097 GZQWFNJRACDGTN-LXIAHWLOSA-N 448.438 2.157 30 40 IEEB C=CCSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 225621659 RHJYZSQQISMPTG-UHFFFAOYSA-N 429.505 2.129 30 40 IEEB Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CN3CCN(c4ccccn4)CC3)c2c1C#N 9410364 JFEKLNOZSBJUIG-IBGZPJMESA-N 442.523 2.012 30 40 IEEB C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 9714463 CGIHFDINECYSCH-UHFFFAOYSA-N 449.342 2.086 30 40 IEEB N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 18224283 MEMLOCJPCIMOAK-UHFFFAOYSA-N 439.537 2.349 30 40 IEEB C/C(Cl)=C/Cn1c(N/N=C(/C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C 5220289 CKRXNUHPDWIIPI-IHESBTCNSA-N 431.840 2.310 30 40 IEEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc2c(c1)OCO2 13730490 FJPKCEIJFJMZNH-ARAAEYRJSA-N 444.534 2.369 30 40 IEEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1O 409354516 GTZUENRDVPXCIV-UHFFFAOYSA-N 437.193 2.303 30 40 IEEB C=CCn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 9057714 PTXBFMRCYXDVBY-HWQXQVJZSA-N 443.305 2.453 30 40 IEEB O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 20065508 QRXPEKMUUIMYHC-INIZCTEOSA-N 427.325 2.166 30 40 IEEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2CCCc1ccccc1 8809488 JAGRAVSGXUCDBU-OEAKJJBVSA-N 447.455 2.410 30 40 IEEB C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 1321273 VYRDCPWUEHZBAN-DEOSSOPVSA-N 430.416 2.347 30 40 IEEB biogenic N#Cc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 3320037 DUILFNKVSSHZBH-UHFFFAOYSA-N 433.511 2.202 30 40 IEEB C=CCN1CCN(C(=O)[C@@H]2CC(=O)N(CC)C2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 257326024 WVLUDNOOOZHTMA-PKTZIBPZSA-N 446.551 2.385 30 40 IEEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)S1 9056892 XTFIOBGGPAVNCX-YBEGLDIGSA-N 447.450 2.469 30 40 IEEB O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 9237834 IPIQRDFSBBIIRR-NFPAXOPASA-N 430.935 2.192 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)[C@@H]1CCCO1 9581046 WJGSJRXISYOYFK-PIHVTJDLSA-N 445.360 2.230 30 40 IEEB N#Cc1cccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1 71328408 XXYHEKXUNYDJFU-UHFFFAOYSA-N 444.407 2.302 30 40 IEEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCN3CCCC3=O)C[C@H]1C)C2=O 604404275 AWTBFKCVPLJOGH-IPQOISQHSA-N 448.903 2.376 30 40 IEEB biogenic COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1C 9232763 BVTCUCSVXXWDQX-IBGZPJMESA-N 440.500 2.343 30 40 IEEB biogenic COc1cccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 13571814 YZHLEDGTSBGAOD-DBWZVEGISA-N 446.550 2.371 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccncc1 20676229 UGEYKWIJIMXCAZ-IBGZPJMESA-N 436.468 2.057 30 40 IEEB O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1 102691366 ZJQUMZQFHQLJBN-CYDGKPJESA-N 432.885 2.344 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 245229904 IEVGJJVXALPPKZ-DPOWKFIXSA-N 429.561 2.077 30 40 IEEB O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 1626686 UNVGZMGBVIZMOB-ZFWWWQNUSA-N 442.365 2.269 30 40 IEEB COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1OC 6144040 KYHXDUUMARTKQW-IBGZPJMESA-N 442.468 2.207 30 40 IEEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1cccnc1 13691273 JBWROLBQKOSEDU-LJQANCHMSA-N 436.468 2.057 30 40 IEEB N#CCCN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1 36357681 OQPBDDDLRICFAV-SFHVURJKSA-N 449.305 2.145 30 40 IEEB COc1ccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 102748213 WIPPJOWVTOZNNO-YDJIHCHBSA-N 426.517 2.419 30 40 IEEB C[C@@H](C#N)CSc1ccccc1NC(=O)C(=O)N[C@H]1CCN(C2CCN(C)CC2)C1 615311147 IBQIDRMETKYIED-IRXDYDNUSA-N 429.590 2.162 30 40 IEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1OC 5489584 AYIGDRBDFIOULK-NHFXJNLRSA-N 425.485 2.472 30 40 IEEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C(=O)NC1=S 408901715 AVONCSKBWCTIDM-KPKJPENVSA-N 438.889 2.103 30 40 IEEB C#Cc1cccc(NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)COc2ccccc2)c1 40152004 XGUSAZSFTAOFHG-HXUWFJFHSA-N 439.537 2.040 30 40 IEEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@H]3CCCO3)[C@H]2SC)c(OC)c1 62716378 VWXPMHFFCNZSMA-ASSNKEHSSA-N 435.498 2.368 30 40 IEEB COc1ccc(-c2n[nH]c(/N=C(\O)CNC(=O)c3ccc4c(c3)OCO4)n2)cc1OC 12792803 NTKUJJQZHUIZSM-UHFFFAOYSA-N 425.401 2.236 30 40 IEEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1OC 409210474 IZOYLKOKXIFJDL-GDNBJRDFSA-N 438.889 2.160 30 40 IEEB C#Cc1cccc(NC(=O)CNC(=O)[C@H](CCSC)NC(=O)COc2ccccc2)c1 40152003 XGUSAZSFTAOFHG-FQEVSTJZSA-N 439.537 2.040 30 40 IEEB Cc1cccc(COC[C@@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc(C#N)c2)C3)n1 306129672 IJFXYXBFEBJXJQ-IBGZPJMESA-N 425.510 2.108 30 40 IEEB C=CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1-c1ccoc1C 9883524 FTQRJXNXXQVOTR-UHFFFAOYSA-N 443.529 2.313 30 40 IEEB COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)cc2c1OCCO2 23987879 WJLNJJZXZBSGPZ-FARCUNLSSA-N 447.465 2.116 30 40 IEEB COc1ccc(CNC(=O)c2cccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 2688583 LWQFUZHWEAAJQT-QZTJIDSGSA-N 431.539 2.115 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1 9271553 WFIMTYYKNZWBCM-SELCWUDQSA-N 443.481 2.410 30 40 IEEB C=CC[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1[C@H]1C(/C=C/C)=C[C@@]2(OC)C(=O)C1(OC)OC 257457744 JSAXPXNTZVWWDV-NYWXIFLKSA-N 448.512 2.357 30 40 IEEB biogenic,in-vitro CCCC/C(O)=N/CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 4103548 GNDVHBFSLDRDCD-UHFFFAOYSA-N 430.484 2.180 30 40 IEEB COc1c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(CCN(C)C(C)=O)cc2c1OCO2 9292340 NZMHATQUPTWSJF-WSDLNYQXSA-N 447.513 2.066 30 40 IEEB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1 13150523 NJRHZQWQNMGUAC-HSZRJFAPSA-N 449.555 2.411 30 40 IEEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1[C@H]1CCS(=O)(=O)C1 32777555 PGQCILDROCGEKO-NSHDSACASA-N 428.486 2.375 30 40 IEEB COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)c1 13693345 QWISQCVUQBFICT-LJQANCHMSA-N 428.489 2.184 30 40 IEEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 20064484 AWAXCNPZQVOJCD-NRFANRHFSA-N 438.480 2.311 30 40 IEEB C=CCn1c(C)c(C)n2c3c(=O)n(CC(=O)c4ccc(Cl)cc4)c(=O)n(C)c3nc12 9297294 BDRTUJCSGQGNFK-UHFFFAOYSA-N 425.876 2.489 30 40 IEEB C#CCNS(=O)(=O)c1ccc(C(=O)NCc2cc3c(cc2OCC)C[C@H](C)O3)cc1 12823470 RSLYFHAJFBMDEG-HNNXBMFYSA-N 428.510 2.250 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 16806107 XTGPBPKQVAWIGZ-FMUFKYDXSA-N 436.433 2.172 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1 38855810 XOJCHZRXCXKEID-IBGZPJMESA-N 429.498 2.158 30 40 IEEB Cc1ccc(S(=O)(=O)NC(=O)c2cc(/C=N/Nc3ccc(Cl)nn3)n(C)c2)cc1 89639050 ZVHQVQYBSJLPLQ-KEBDBYFISA-N 432.893 2.342 30 40 IEEB CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 95871232 JLZAERUVCODZQO-YAZMDYRTSA-N 446.540 2.469 30 40 IEEB biogenic C=C1[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 9086740 GZZOIUXAOCRHRR-ZEQRLZLVSA-N 430.552 2.486 30 40 IEEB COc1ccc(OCCN2CCN(C(=O)COc3ccc(C#N)cc3OC)CC2)cc1 18260286 WKJPHTFWEWELLW-UHFFFAOYSA-N 425.485 2.177 30 40 IEEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1 101288132 LZATXVLIHHAUMT-MOBKVPTQSA-N 449.507 2.400 30 40 IEEB COc1ccc(CNC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 5494129 LWQFUZHWEAAJQT-ROUUACIJSA-N 431.539 2.115 30 40 IEEB C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C 9663272 IWJVASOQWAAQDL-UHFFFAOYSA-N 446.525 2.352 30 40 IEEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 13858207 YNYIIBNJVXTXJR-UHFFFAOYSA-N 443.525 2.184 30 40 IEEB CCn1c(N/N=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C 33145662 KMZWXZPDRSTDCY-HKXUYCNZSA-N 431.840 2.039 30 40 IEEB biogenic Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2ccccc2Br)c(O)c2ccccc21 100353784 IRXZCDACEKNZND-UHFFFAOYSA-N 440.257 2.309 30 40 IEEB COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 8871158 RZJIJURKLMHKKZ-HXUWFJFHSA-N 437.525 2.429 30 40 IEEB COc1ccc(CNC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 2688586 LWQFUZHWEAAJQT-MSOLQXFVSA-N 431.539 2.115 30 40 IEEB CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC(C)(C)N1 11422906 PCWOODASAFALFT-UHFFFAOYSA-N 432.590 2.384 30 40 IEEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 59485619 DZPROHKVTKFBQP-UESOXIEMSA-N 448.560 2.244 30 40 IEEB CC(=O)O[C@H]1C2=C(C(=O)[C@H](OC(C)=O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CCC(C)=C(C)[C@@H]2[C@@H]1O 68601853 IQTCQVHCMZQQMT-JTTLXEOUSA-N 430.497 2.452 30 40 IEEB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(O)c(OC)c2)N2NN=NC2=N1 10231902 CMCVEKAUBMHXLQ-SFHVURJKSA-N 437.412 2.318 30 40 IEEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC 12319949 GSYGUCCAFNGZAZ-YHJVDBJQSA-N 443.496 2.498 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2COc3ccc(Cl)cc3C2)CC1 12790230 SXCNIAOGSBPWAF-KRWDZBQOSA-N 445.928 2.296 30 40 IEEB CCN1CCN(c2ncc(Cl)c(C(=O)[C@@H](C#N)c3nc(O)c4ccccc4n3)n2)CC1 36413068 OBFJKSVZAZRHSL-CQSZACIVSA-N 437.891 2.411 30 40 IEEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)C(=O)O)ccc3C2=O)c(OC)c1 9058755 DPQRMPYBGMXGEK-SEAWGRMISA-N 427.409 2.288 30 40 IEEB biogenic COCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9209569 CGBZVKKOZBVRBF-NHFJDJAPSA-N 431.427 2.356 30 40 IEEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1 9464942 QUGDXNAJLHVLEE-SFHVURJKSA-N 430.388 2.321 30 40 IEEB O=C(C[C@@H]1S/C(=N\N=C2\CSC(=O)N2)NC1=O)Nc1cccc(C(F)(F)F)c1 13686074 QKJZCTCLCNDBON-VIFPVBQESA-N 431.421 2.392 30 40 IEEB C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1 15318210 XIVQNEAUPGXVDT-UHFFFAOYSA-N 439.588 2.005 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102884544 KAMGIXZVNZWDHB-SELCWUDQSA-N 430.388 2.165 30 40 IEEB COc1cccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)n2)c1 12930576 KIPSWZWEIWZFBT-SFHVURJKSA-N 435.488 2.456 30 40 IEEB C/C(=N\OCC(=O)OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 19356556 AYLVXTZHGSVXJI-JJIBRWJFSA-N 439.468 2.048 30 40 IEEB COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1OC 20677281 LXHYEKMUTULDLE-FQEVSTJZSA-N 440.500 2.251 30 40 IEEB Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)nc2n1 22699871 WZVMLTNGUUHYMK-UHFFFAOYSA-N 441.517 2.244 30 40 IEEB Clc1cccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1Cl 34798429 GBBHGGGGKYSGAY-MTJSOVHGSA-N 438.319 2.298 30 40 IEEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCO)cc1 36619613 BINLYXDKAPTXDA-IBGZPJMESA-N 425.437 2.443 30 40 IEEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1 100864367 LGYLWMTVHRSFIN-LRWZUSMTSA-N 444.538 2.480 30 40 IEEB COCCOC(=O)C1=C(N)OC(C)=C(C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 2056703 DOPWRZRGHLTITP-XMMPIXPASA-N 434.448 2.424 30 40 IEEB N#C[C@H](c1ccc(Br)cc1)N1CCN(c2nn3c(=O)ccnc3s2)CC1 96003733 HDFYCRZYXJNXPD-CQSZACIVSA-N 431.319 2.300 30 40 IEEB C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C(=O)OC)ccc21 100874219 LUUJTQSEVCIMHY-FCQUAONHSA-N 435.461 2.399 30 40 IEEB CC(C)(C)NC(=O)CCN(/N=C/c1cccc(O)c1O)C1=NS(=O)(=O)c2ccccc21 8663639 NRTBRHJSTFJEJC-LPYMAVHISA-N 444.513 2.188 30 40 IEEB Clc1cccc(Cl)c1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 8872357 QPBOLLHCHMZMMS-CIAFOILYSA-N 438.319 2.298 30 40 IEEB Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)n(Cc2ccco2)c1C 12568655 IQBARBSEEXBQCW-UHFFFAOYSA-N 444.455 2.009 30 40 IEEB COC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1OC 409407921 WBBZMTXAXBXFMS-XJSUSFSXSA-N 432.860 2.430 30 40 IEEB Cc1cccc(-n2c(=O)/c(=C/c3cnn(C)c3)s/c2=C(/C#N)C(=O)c2ccccc2F)c1 96940710 WTIXBOGVMDANMY-ZEYXQQNLSA-N 444.491 2.466 30 40 IEEB CCOC(=O)C1=C(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)NC(=O)N[C@@H]1CC 12746896 OLNUQXQVKCWLMQ-CQSZACIVSA-N 426.429 2.316 30 40 IEEB COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCN(C)CC4)ccc3C2=O)c1OC 20533572 ORHBMYCMYCZPJW-BKUYFWCQSA-N 438.480 2.473 30 40 IEEB O=C(C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 36619678 HGGRCKTYFLTTIN-IBGZPJMESA-N 425.441 2.145 30 40 IEEB COc1ccccc1N1/C(=N/C(=O)c2ccc3c(c2)OCO3)S[C@H]2CS(=O)(=O)C[C@H]21 9422777 VKCVQDZGGGLNHL-MAKJWODHSA-N 446.506 2.339 30 40 IEEB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccccc1C#N 12879703 HGUVNHYOTFAYAJ-GFCCVEGCSA-N 437.424 2.075 30 40 IEEB O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 13591170 IMIXBZXDLDWLCQ-SGOHWPKCSA-N 430.935 2.192 30 40 IEEB Cc1c(/N=C2\C(=O)N(CN3CCOCC3)c3ccccc32)c(=O)n(-c2ccccc2)n1C 16249111 KNEMCOVYOSMXCW-LVWGJNHUSA-N 431.496 2.242 30 40 IEEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@@H]3CCCO3)[C@H]2SC)cc1OC 62716396 LANOMKXHHFGGHX-ZSEKCTLFSA-N 435.498 2.368 30 40 IEEB O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2F)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102886029 OIDRTGZOXLVDPE-SELCWUDQSA-N 430.388 2.165 30 40 IEEB CCOC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409406491 KENPLMGIHAVRQG-MWDDYTRKSA-N 447.831 2.331 30 40 IEEB C=CCSc1nnc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)s1 224305416 QWMQCIHSKJLPBG-ZDUSSCGKSA-N 426.545 2.372 30 40 IEEB CCOP(=O)(OCC)/C(=C\NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)OC 17223110 VYQBRQQSMKGJRL-RAXLEYEMSA-N 440.418 2.087 30 40 IEEB C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](C)NC(=O)c1ccccc1F 32579267 SJGAANDORBJWFC-CQSZACIVSA-N 433.509 2.045 30 40 IEEB C#Cc1cccc(NC(=O)CNC(=O)c2cccc(NS(=O)(=O)C(F)(F)F)c2)c1 96007971 CRNGLVXTSHDNJC-UHFFFAOYSA-N 425.388 2.298 30 40 IEEB C#Cc1cccc(N2C(=O)[C@H]3C4C=CC([C@@H]3C2=O)[C@H]2C(=O)N(c3cccc(C#C)c3)C(=O)[C@H]42)c1 5892458 FQMQJOTYMKWZHX-SATBIADZSA-N 446.462 2.376 30 40 IEEB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccsc3)c2=O)=C(C#N)[C@@H]1c1ccsc1 3663019 OTAXFTAHIYIILJ-GSHXUFRSSA-N 441.559 2.024 30 40 IEEB COc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1 9140685 OALJWZQDMKWNSU-XSFVSMFZSA-N 434.474 2.460 30 40 IEEB C[C@@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 16635240 DZQIYFNRSCBVIO-RBUKOAKNSA-N 440.569 2.173 30 40 IEEB COc1ccc(NC(=O)C[C@@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)cc1OC 71279194 NSHHKPYNZBOENQ-URMYYVDKSA-N 429.864 2.164 30 40 IEEB N#Cc1ccccc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 71772373 QANWHPWHVASSQC-UHFFFAOYSA-N 444.407 2.302 30 40 IEEB N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1 13133975 QSESIBGVEZMTER-UHFFFAOYSA-N 443.909 2.046 30 40 IEEB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1 12979570 GLRCSPSLHNFYCA-CYBMUJFWSA-N 435.889 2.450 30 40 IEEB CCN1C(=O)[C@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 9373943 GGPFWLNFKLUGBE-BOAGOGTPSA-N 437.496 2.482 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc2c(c1)OCO2 13730481 FJPKCEIJFJMZNH-PWQQTYEBSA-N 444.534 2.369 30 40 IEEB CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 31614566 PGNUSCYOMSFGDE-AYFIDHIXSA-N 446.540 2.491 30 40 IEEB COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)NC1=S 409211785 MZSSZWRPYLDARV-MFOYZWKCSA-N 437.477 2.376 30 40 IEEB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O 8751201 FOXGAURFEBLENV-QHCPKHFHSA-N 434.452 2.320 30 40 IEEB COc1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 8974772 UJLKFFCRCPIVFG-ZEYQEJGOSA-N 432.523 2.376 30 40 IEEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1 9271554 WFIMTYYKNZWBCM-GHNGSUTGSA-N 443.481 2.410 30 40 IEEB COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@H]21 15894512 KTIFXPMXSGDWAX-FLPSZODASA-N 430.935 2.129 30 40 IEEB C=CCOc1c(I)cc([C@H]2CC(=O)N=C3NC=NN32)cc1OCC 38198620 BXBMVTOUZGAZNQ-GFCCVEGCSA-N 440.241 2.431 30 40 IEEB C[C@H]1CN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@H](C)O1 100870774 KKZSFDBVMYHTQI-STQMWFEESA-N 432.523 2.426 30 40 IEEB CC(C)OC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409365266 YENHNLCDVPFHPP-UHFFFAOYSA-N 426.385 2.223 30 40 IEEB C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(OC)ccc2OC)n(C)c1=O 5252055 JQMMAVHKYGIONN-CQSZACIVSA-N 425.489 2.278 30 40 IEEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@]12C(=O)N(C)c1ccccc12 15953346 HGHUKDBDFYWYJP-DEOSSOPVSA-N 436.464 2.441 30 40 IEEB C=CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3C)c(=O)n2CC)SC1=S 100500038 VCLXKIKIBMULGG-JTFWXBGUSA-N 447.632 2.392 30 40 IEEB C/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)c(OC)c1OC 102960309 DXYIHNKNBGHIII-ILMMAIJJSA-N 442.497 2.460 30 40 IEEB N#Cc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1 8937423 XYAISNNXHSGEOG-UHFFFAOYSA-N 432.845 2.283 30 40 IEEB O=S1(=O)CC/C(=N/NS(=O)(=O)c2ccc(Br)cc2)c2ccccc21 33957592 RBTDUYXPKJFQCA-VKAVYKQESA-N 429.317 2.309 30 40 IEEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)c1 102735863 YTJKWDBXXUPMNZ-YDJIHCHBSA-N 442.516 2.417 30 40 IEEB N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NC[C@H]4COCCO4)cs3)n2)C1 585294109 OBPYVXGUJHAIFS-CVEARBPZSA-N 442.545 2.130 30 40 IEEB O=C(CO/N=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 3375294 GEABMLATCWIGKG-PXLXIMEGSA-N 427.482 2.316 30 40 IEEB COCCn1/c(=N/C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222913 LZDUONRBWLEXOT-NHFJDJAPSA-N 431.427 2.356 30 40 IEEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 9242918 WNRYBUBAUKUIEA-GUOPMMFYSA-N 437.326 2.460 30 40 IEEB COc1ccccc1CN1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 13557698 QDAWNXMJVRJHHS-IBSNTXEOSA-N 446.550 2.371 30 40 IEEB O=C(CN1CC[C@@H](Nc2ccccc2)C1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 58344663 IDIIVADMFLALCB-LJQANCHMSA-N 441.557 2.282 30 40 IEEB CCOC(=O)c1cc(C#N)c(SCC(=O)N2CCN(c3ccccn3)CC2)nc1C 19121806 CFRAKSCEKUCPBD-UHFFFAOYSA-N 425.514 2.274 30 40 IEEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102719548 LBYQSILYMMGUAU-NHFXJNLRSA-N 426.469 2.432 30 40 IEEB Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)n1 102735750 XVMPWMBWIIRAKO-LFVOPCPISA-N 442.541 2.299 30 40 IEEB COc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC 103979624 PDTLBNIZVRAQTE-KRWDZBQOSA-N 431.448 2.266 30 40 IEEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1/C=N\Cc1ccco1 408530256 DPQXPCBFUGGBPU-OCTXWABXSA-N 437.193 2.354 30 40 IEEB COC(=O)[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-] 409409525 WBYXPXMAZGTFGA-WQFFQYHTSA-N 447.831 2.330 30 40 IEEB COc1ccc(OC)c(CN2CCN(C[C@@H](O)COc3ccc(CC#N)cc3)CC2)c1 22056466 AOSAMRZVJNMOET-OAQYLSRUSA-N 425.529 2.327 30 40 IEEB COCc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40396164 RHNGBYIIDIRIOB-AWEZNQCLSA-N 445.888 2.462 30 40 IEEB COc1cc(NC(=O)C[C@@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)cc(OC)c1 71283231 RKXHPSJDXHQCGG-CBVHTYNASA-N 429.864 2.164 30 40 IEEB CC(C)c1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1 102612451 QVXIAZIZKQUEDW-HHUUSFLGSA-N 442.537 2.355 30 40 IEEB CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 2644925 LSKOQBKEXGNSMX-UHFFFAOYSA-N 449.916 2.347 30 40 IEEB Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(=O)c(C#N)c1C 8826221 CPHVNVVSFRPSPM-UHFFFAOYSA-N 435.406 2.226 30 40 IEEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cc(Br)c(O)c(OC)c1 102014223 NXSISCUBSDSTEL-KPCOEVGBSA-N 438.274 2.419 30 40 IEEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc12 2653768 YYSGPOMITVVOAC-UHFFFAOYSA-N 434.481 2.060 30 40 IEEB COc1cc(Cl)ccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21 9234373 LATCWRORISOGNE-UZLLHMFJSA-N 446.934 2.205 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(F)cc1 8836222 ONFWRAKJUXXFLK-YDJIHCHBSA-N 425.460 2.365 30 40 IEEB COCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222390 DBOJUNKJJQDEPM-NHFJDJAPSA-N 431.427 2.356 30 40 IEEB C=CCSc1nnc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)s1 16008251 FLZFVGZTMXNZMF-UHFFFAOYSA-N 427.529 2.390 30 40 IEEB O=C(CSc1nnc(CN2CCCC2=O)o1)NCC#Cc1cccc(C(F)(F)F)c1 505206030 YIRANIOCEOHRFZ-UHFFFAOYSA-N 438.431 2.471 30 40 IEEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccn2)/C1=C(\O)c1ccc(F)cc1 8740870 ZQGMLLVMRUONCE-YDJIHCHBSA-N 425.460 2.365 30 40 IEEB COc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)c1 9425176 PAJBWYUJTFGFRS-IBGZPJMESA-N 442.424 2.191 30 40 IEEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc1 11916956 TZPQPZYHYQFRCB-IBGZPJMESA-N 441.436 2.061 30 40 IEEB C#CCOc1ccc(CN2CCc3c(O)nc(N4C[C@@H](C)O[C@H](C)C4)nc3C2)cc1OC 72347488 VJMUBPNLXFUPRA-IAGOWNOFSA-N 438.528 2.375 30 40 IEEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)s1 102863173 WVCCTONVCHQCGG-GHNGSUTGSA-N 442.541 2.299 30 40 IEEB O=C(C[C@@H]1S/C(=N/N=C2\CSC(=O)N2)NC1=O)Nc1ccc(Br)cc1 9428220 FPKXACRVVIBRQT-VIFPVBQESA-N 442.320 2.135 30 40 IEEB COc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC 103979620 PDTLBNIZVRAQTE-QGZVFWFLSA-N 431.448 2.266 30 40 IEEB CC(C)COc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 408598722 AABAGGLHKUFNPW-HZHRSRAPSA-N 441.536 2.026 30 40 IEEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)[C@@H]1CCCO1 8994938 ZQQMDVTXFHNMRT-MIXPVSJYSA-N 445.360 2.230 30 40 IEEB CCOC(=O)C(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 20648425 QMKVLMLXXPZUEX-UHFFFAOYSA-N 428.533 2.215 30 40 IEEB Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)n1 13691110 UNYLQKBXCIGUHO-LJQANCHMSA-N 442.541 2.456 30 40 IEEB CCOC(=O)c1cc(C)n(C/C(O)=N/S(=O)(=O)c2ccsc2C(=O)OC)c1C 40129883 IRQVNYPIQJQIGN-UHFFFAOYSA-N 428.488 2.475 30 40 IEEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 100937873 WSTCUESNIBAYAD-RKWYAUMPSA-N 436.433 2.172 30 40 IEEB N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1 222712167 KJBQMGNSROJIEA-UHFFFAOYSA-N 441.509 2.280 30 40 IEEB COc1ccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 15894419 AKMAJOSUUWJUBO-ZPTLURPKSA-N 446.550 2.371 30 40 IEEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c1C 102929922 HGZTWEKBLIAURB-CQGUWYRNSA-N 429.473 2.385 30 40 IEEB N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccccc1 105752564 YHFLIAIYQFPUDX-BXIRLLFESA-N 440.532 2.163 30 40 IEEB C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 15971971 CYWYHXSWNLSWEA-KSVNGYGVSA-N 432.318 2.402 30 40 IEEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCO)cc1 36619612 BINLYXDKAPTXDA-LJQANCHMSA-N 425.437 2.443 30 40 IEEB CC(C)C[C@H](C(=O)OCC(=O)NC1(C#N)CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 96503680 YWYARSAMBINDBC-FGTMMUONSA-N 429.517 2.238 30 40 IEEB