smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(OCc2nc(C#N)c(NCc3ccc(Cl)cc3)o2)cc1 1108686 PVMBAXRGWZHWOL-UHFFFAOYSA-N 353.809 4.699 30 50 FJEA COc1ccc(C(=O)/C=C\c2ccc(NC(=O)c3cccs3)cc2)cc1 13124855 DMBRCOKDJYAOTI-MLPAPPSSSA-N 363.438 4.905 30 50 FJEA CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O 28537968 ZYJZBFYRVKLOAA-KRWDZBQOSA-N 371.518 4.512 30 50 FJEA in-vitro Cc1cc(=O)n(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C#N 1422784 JRQBHDUGBUZSCX-UHFFFAOYSA-N 355.224 4.991 30 50 FJEA Cc1cc(CN[C@@H](C)c2ccc(C#N)cc2)nc(-c2ccc(Cl)cc2)n1 170063730 MSZWVDVUZHLMKA-HNNXBMFYSA-N 362.864 4.828 30 50 FJEA Cc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1Cl)C2 6819498 FWGCMAPVOCLDGS-PBHICJAKSA-N 365.860 4.653 30 50 FJEA C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccs1 12342957 AYROKCVIGDWNMU-JJIBRWJFSA-N 373.525 4.860 30 50 FJEA CCCN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 19300449 VIFODPVYCOAIJX-KLCVKJMQSA-N 353.412 4.727 30 50 FJEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)cc1 1473685 LSPMRWVVTINAFO-VCHYOVAHSA-N 373.279 4.561 30 50 FJEA C#CCCCCC(=O)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 776304915 ZSOOQHUNWUQQNI-KRWDZBQOSA-N 365.260 4.668 30 50 FJEA Cc1sc(NC(=O)c2cc(Br)ccc2Cl)c(C#N)c1C 1055660 JHLPHZUEPBOEIO-UHFFFAOYSA-N 369.671 4.905 30 50 FJEA COc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)cc1 941788 RJFTVHXOYSARHQ-UHFFFAOYSA-N 368.440 4.990 30 50 FJEA C[C@]12CCC(=O)C=C1CC[C@@]1(C)[C@@]2(C)CC[C@]2(C)[C@H](C(=O)CO)CC[C@@]21C 254440869 LVQXUOUMCMUUEH-YKWUAUMOSA-N 372.549 4.866 30 50 FJEA Cc1csc(C2(/N=C(/O)Nc3ccnn3[C@@H](C)CC(C)C)CCC2)n1 330051902 OEUZLFZGGDYCDV-AWEZNQCLSA-N 361.515 4.660 30 50 FJEA C=CCc1cc(CN2CCC3(C=C(C)CCO3)CC2)cc(OC)c1OCC 1704314869 XKFKWIVJDSSPKM-UHFFFAOYSA-N 371.521 4.524 30 50 FJEA Cc1ccc(S(=O)(=O)N/N=C\c2c3ccccc3cc3ccccc23)cc1 4566841 GRTHRNWYJRZGOB-HAHDFKILSA-N 374.465 4.614 30 50 FJEA C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)C)cc1 5563563 IGKMOXAWRLRHQT-HXUWFJFHSA-N 361.441 4.574 30 50 FJEA CC(C)(C)C(=O)Nc1c(C#N)sc(SCC#N)c1-c1ccccc1 4050325 GCDCWCPTVULHRC-UHFFFAOYSA-N 355.488 4.887 30 50 FJEA COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O 5137850 IPVIULWXQCUJAZ-NRFANRHFSA-N 364.445 4.623 30 50 FJEA biogenic CCN(CC)c1ccc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)cc1 2284575 YYPPDKSZOFMJGB-KGENOOAVSA-N 365.506 4.645 30 50 FJEA CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)C=C(C)C3=O)c2C#N)cc1 20572959 MMLPBKIHIAGGGR-LBPRGKRZSA-N 364.470 4.928 30 50 FJEA CO/N=C/C(=N/Nc1ccc(C)cc1)C(=O)c1ccc(-c2ccccc2)cc1 100918977 AMMVMICDFMIZRT-KLCIZJNOSA-N 371.440 4.945 30 50 FJEA C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C(\C)c1ccc(N)cc1 4115943 DFYOWQQLNMCEBM-CVKSISIWSA-N 357.461 4.599 30 50 FJEA CCOc1ccc(N2CCCCC/C2=N\C(=O)NC2CCCCC2)cc1 5568887 LKIYQKRJUVDYLK-BSYVCWPDSA-N 357.498 4.907 30 50 FJEA CSc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1 4684686 ALKKTDYAZBOLDO-HXUWFJFHSA-N 361.470 4.780 30 50 FJEA O=C(/C(=C/c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1)c1ccccc1 5062164 KVNNDAAMFXQSQK-VKAVYKQESA-N 369.380 4.895 30 50 FJEA COc1ccc(C(=O)C/C=N/OCc2ccc(Cl)cc2Cl)cc1 5210661 OBQOAJLCCTWRLH-AWQFTUOYSA-N 352.217 4.777 30 50 FJEA C=C1C[C@@H](O)[C@@H](CCCCCCC(=O)O)[C@H]1CCC(=O)CCCCC 64857704 CIGRLDHIXLOIRP-SLFFLAALSA-N 352.515 4.894 30 50 FJEA in-vitro CC[C@@H](COC)n1cnc(-c2ccccc2)c1-c1ccc(C#CCCO)cc1 65528823 LKBNSXDCGPDMGE-QFIPXVFZSA-N 374.484 4.549 30 50 FJEA Cc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 252429464 RFYNERGQWHJBKU-UHFFFAOYSA-N 367.496 4.717 30 50 FJEA COc1ccc(CCN(C)CCC[C@@H](C#N)c2ccccc2C)cc1OC 6208034 RUVKGJRDWNRUPP-FQEVSTJZSA-N 366.505 4.574 30 50 FJEA Cc1ccc(/N=C(/N=c2\ssc(=S)n2C)c2ccccc2)cc1 100839209 VBVSSUQTBAXABQ-IFUIVXKFSA-N 357.529 4.865 30 50 FJEA N#CC(C#N)[C@H](CC(=O)c1ccc(Br)cc1)c1cccs1 626051 RSLROWDGUOSAGU-AWEZNQCLSA-N 359.248 4.531 30 50 FJEA COc1ccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)cc1OC 4706768 KJGSUICLGUXGOU-FPLPWBNLSA-N 352.217 4.819 30 50 FJEA CC1(C)CN(/C(O)=N/[C@@H]2CCOc3c(Cl)cccc32)[C@@H]1c1ccncc1 330282997 BAKSNXKDXHGPPP-SJLPKXTDSA-N 371.868 4.556 30 50 FJEA N#Cc1c(SCc2ccccc2F)nc(C(F)(F)F)c2c1CCC2 673268 GUULEKABCIMVHO-UHFFFAOYSA-N 352.356 4.892 30 50 FJEA O=C1/C(=C\Nc2ccccc2F)Nc2ccc(Br)c(Cl)c21 100411309 JXBVQHQRJPIBHW-KPKJPENVSA-N 367.605 4.803 30 50 FJEA Cn1c(Cc2cccc3ccccc23)nnc1SCc1ccccc1C#N 1142424 ACPGAQMFGRWOBJ-UHFFFAOYSA-N 370.481 4.723 30 50 FJEA O=C1C(=Cc2ccc(OCc3ccc(F)cc3)cc2)C(=O)c2ccccc21 1207453 KFNMILBEVAPIMA-UHFFFAOYSA-N 358.368 4.867 30 50 FJEA C=C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 5228337 WHUVCKHSKYGQND-JSXDIISVSA-N 358.522 4.798 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1cccc(F)c1 100454927 NSIYYZKIKLAHRG-CTNGQTDRSA-N 373.427 4.868 30 50 FJEA COc1cc(Cl)c(C)cc1NCc1ncc(-c2ccc(C#N)cc2)o1 157259615 OOQKANUDOCXCCP-UHFFFAOYSA-N 353.809 4.796 30 50 FJEA Cn1cc(N=C(O)N2CCC(c3ccsc3)CC2)c(-c2ccccc2)n1 330114519 DXJXNBBGQMJCAH-UHFFFAOYSA-N 366.490 4.574 30 50 FJEA C=CCN(CC=C)C(=O)c1cc(C(c2ccccc2)c2ccccc2)no1 14956120 CSPYPENIQQKFMZ-UHFFFAOYSA-N 358.441 4.669 30 50 FJEA C#CCCC1(CCC(=O)N[C@H](C)c2oc3c(OC)cc(C)cc3c2C)N=N1 1875368920 GBCKWHGKHPSTOY-OAHLLOKOSA-N 367.449 4.591 30 50 FJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 2055374 OCCZJOKETJTYRD-OAQYLSRUSA-N 367.489 4.696 30 50 FJEA C/C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccccc1 19682475 JTPBASQPIMLDQO-XHPQRKPJSA-N 367.496 4.798 30 50 FJEA CCCCCCCCCCCCCCCCN1C[C@H](O)C[C@H]1C(=O)O 71788290 FDSLJAYOPNMZIY-UXHICEINSA-N 355.563 4.988 30 50 FJEA CCS[C@H](C)C[C@@H]1CC(=O)C(/C(CC)=N/OC/C=C/Cl)=C(O)C1 84410032 SILSDTWXNBZOGF-KZBCPIGQSA-N 359.919 4.844 30 50 FJEA in-vitro Cc1ccc2nc(N/N=C\c3ccc([N+](=O)[O-])o3)nc(-c3ccccc3)c2c1 5073565 HMJTZZLVDMCYCC-MTJSOVHGSA-N 373.372 4.552 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(O)cc1)C(=O)C[C@@H]2c1ccccc1 3102156 YDDIWPUZKZFPAU-GOSISDBHSA-N 361.441 4.556 30 50 FJEA Cc1ccccc1-c1cccc(N2CCC(N3CCC(C#N)CC3)CC2)c1 63855271 MTLBONKFCDQPHW-UHFFFAOYSA-N 359.517 4.866 30 50 FJEA CC(O)=Nc1ncccc1N=C(O)[C@@H]1C[C@]12CCOc1ccc(Cl)cc12 328607115 UOOAMBNCAADNLT-LIRRHRJNSA-N 371.824 4.671 30 50 FJEA CSc1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1 2520992 RUYIHCOHMBBVNT-VCHYOVAHSA-N 360.895 4.865 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccc(CC)cc1 170615359 DGVOKXURWLCPSB-QUCCMNQESA-N 354.471 4.630 30 50 FJEA N#Cc1ccccc1COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 1112228 HKZUDAQZGNJDQI-UHFFFAOYSA-N 365.772 4.641 30 50 FJEA CCCOc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1 2997475 LDRVXUATJUHCDP-UHFFFAOYSA-N 365.473 4.519 30 50 FJEA Cc1[nH]c(=O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)c2c1CCCC2 4009485 RYOISYHCCAJWGV-VQHVLOKHSA-N 362.256 4.765 30 50 FJEA CCCOc1ccc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)cc1 5738392 FTULIENAEWMQDT-DEDYPNTBSA-N 352.463 4.587 30 50 FJEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccccc1 18212207 INNSFJBZIBQZLU-HXUWFJFHSA-N 373.383 4.609 30 50 FJEA N#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@@H]1CCCO1 13328757 RZQRBBSJCOEYFF-AWEZNQCLSA-N 367.257 4.711 30 50 FJEA N#C[C@H](C(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)c1ccc(C(F)(F)F)cn1 230195891 ZCWCJXNSAYSYGI-GRYCIOLGSA-N 364.289 4.645 30 50 FJEA Cc1ccccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl 2329190 NLHKNCZHBLGEBI-DJKKODMXSA-N 363.273 4.731 30 50 FJEA O=C(/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1)c1ccccc1 4309497 KTHWSDWSHZBOGT-JXAWBTAJSA-N 369.380 4.895 30 50 FJEA CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cccs2)C1=O 4600331 JKDQTUZRBUPOQV-PTNGSMBKSA-N 371.483 4.600 30 50 FJEA C=CCn1c(SCC(=O)c2ccc(F)c(C)c2)nnc1-c1ccccc1 5068372 HALDCZNIGQWYHY-UHFFFAOYSA-N 367.449 4.554 30 50 FJEA N#Cc1c(N)nc2c(c1-c1cccc(Br)c1)CCCCCC2 19795035 YNKICZHJWQVSMX-UHFFFAOYSA-N 356.267 4.624 30 50 FJEA O=S(=O)(/N=C(/Nc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 15777255 UOGGNLMTJDRDFW-UHFFFAOYSA-N 370.861 4.588 30 50 FJEA O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)c3ccccc3C1=N2 95482966 HDDXEITYHLPDCF-UYAOXDASSA-N 361.828 4.746 30 50 FJEA Cc1nc(-c2cccnc2)sc1C(=O)/C=C/Nc1ccc(Cl)cc1 100109188 HFRJMQUAUHIVMB-CSKARUKUSA-N 355.850 4.975 30 50 FJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 2055284 OBKVITJNSSCOGK-LJQANCHMSA-N 373.880 4.651 30 50 FJEA Cc1ccccc1-c1cc(O)c2c(c1)CN(Cc1ccccc1C#N)CCO2 67774014 TUBANRGIYAVYEC-UHFFFAOYSA-N 370.452 4.634 30 50 FJEA COc1ccc(C2=C(Nc3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1 100587589 NUALIXCYUCHEBK-UHFFFAOYSA-N 372.380 4.780 30 50 FJEA COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ccc3ncccc3c21 719292 QWJOKAFVJAHROV-QFIPXVFZSA-N 356.425 4.808 30 50 FJEA O=[N+]([O-])c1ccc(-c2ccc(-c3nn(-c4ccccc4)cc3/C=N/O)o2)cc1 1188242 OXTYYSJYZQSAOE-CIAFOILYSA-N 374.356 4.516 30 50 FJEA COc1cccc(/C=C2\N=C(SC)SC2=O)c1OCc1ccccc1 2977895 WWRQRCQAZUUESW-PTNGSMBKSA-N 371.483 4.608 30 50 FJEA COc1ccc2ccccc2c1/C=N/n1c(-c2ccc(C)cc2)n[nH]c1=S 6199513 MOIXRBZBJLBDAD-LPYMAVHISA-N 374.469 4.960 30 50 FJEA COc1ccc(-c2nc(Nc3nc4ccccc4s3)nc(C)c2C#N)cc1 9015935 KPODCECKSVSFGB-UHFFFAOYSA-N 373.441 4.686 30 50 FJEA C=CCc1cc(CN2CC[C@@H](c3ccnc(-c4ccncc4)c3)C2)ccc1O 65453794 MHVRPFUBGUWRAA-JOCHJYFZSA-N 371.484 4.567 30 50 FJEA COc1cc(-c2cc(-c3ccc(C)cc3)nc(C)c2C#N)cc(OC)c1OC 1386265 IFQOTZQDIVIXQU-UHFFFAOYSA-N 374.440 4.930 30 50 FJEA N#Cc1cc(Oc2ccccc2Cl)c(-n2nnc3ccccc32)cc1C#N 1443162 NVNJQBNIVNGBCI-UHFFFAOYSA-N 371.787 4.610 30 50 FJEA CCCCCCCOc1cccc(NC(=O)O[C@H]2CN3CCC2CC3)c1 101011852 ILWDVAJJVUHWJP-FQEVSTJZSA-N 360.498 4.679 30 50 FJEA Cc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2 6819501 FWGCMAPVOCLDGS-WMLDXEAASA-N 365.860 4.653 30 50 FJEA CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO 32840903 RZRNAYUHWVFMIP-GDCKJWNLSA-N 356.547 4.920 30 50 FJEA endogenous,in-man O=[N+]([O-])c1ccc(N/N=C2/CCC[C@@H]([C@@H]3C[C@H]4CC[C@H]3C4)C2)c([N+](=O)[O-])c1 217942526 WTOSTGMJQPXDNC-CKCVHOPFSA-N 372.425 4.897 30 50 FJEA Cc1ccc(Cc2cnc(/N=C(\O)CN3CCCCC3)s2)cc1Cl 51364648 BYPXWQCKEOUFJL-UHFFFAOYSA-N 363.914 4.770 30 50 FJEA Cc1csc(C2(/N=C(/O)Nc3ccnn3[C@H](C)CC(C)C)CCC2)n1 330051903 OEUZLFZGGDYCDV-CQSZACIVSA-N 361.515 4.660 30 50 FJEA Cc1cccnc1Cn1ccc(-c2cccc(-c3cccc(C#N)c3)c2)n1 19113982 FEMIMPGJOQBOHE-UHFFFAOYSA-N 350.425 4.841 30 50 FJEA CC(C)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc1 1804668 FGZWBLSWYBBVPC-RGVLZGJSSA-N 356.882 4.893 30 50 FJEA O=C(/C=C/c1ccc(N2CCCC2)c(O)c1)c1ccc2ccccc2c1O 95217939 AMGNYAWNIOBMGU-XYOKQWHBSA-N 359.425 4.747 30 50 FJEA O=C1C=C[C@]2(CCO2)[C@H]2CC3=C(C[C@@H]12)C1c2ccccc2C3c2ccccc21 71786829 SIZGVHJUKQTSOI-NSCDMFKISA-N 366.460 4.898 30 50 FJEA COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1ccco1 4834048 CNYTXCPRLZUZLV-CSKARUKUSA-N 366.344 4.543 30 50 FJEA C/C(=N\N=c1\[nH]c(-c2ccc(Cl)cc2)cs1)c1ccc([N+](=O)[O-])cc1 16956978 DQSDHJALOBPJRM-RGVLZGJSSA-N 372.837 4.630 30 50 FJEA Cc1cc(-c2ccccc2)nc(N/N=C/c2c(O)ccc3ccccc23)n1 4947241 RQOHORNZOLBSOM-OEAKJJBVSA-N 354.413 4.757 30 50 FJEA C=CCc1ccccc1N(C(=O)c1ccccc1)[C@H](C(=O)O)c1ccccc1 252502385 UPNGZTIJMHDJRM-QFIPXVFZSA-N 371.436 4.888 30 50 FJEA O=C[C@]1(Cc2ccccc2)[C@@H]2[C@@H]3[C@H]4[C@H]5[C@H]6[C@H](CC[C@H]6[C@H]41)[C@H]1[C@@H]4CC[C@@H]2[C@@H]4[C@@H]3[C@@H]51 257356586 JCLMQCKYEZRGEL-XQCNJPANSA-N 370.536 4.710 30 50 FJEA C=C(C)c1cccc(C(C)(C)NC(=O)NC2CC(C)(C)NC(C)(C)C2)c1 909604 ZHVMKRAQBNMRAZ-UHFFFAOYSA-N 357.542 4.563 30 50 FJEA O=C1C=C(c2ccccc2)C[C@@H](c2ccccc2)[C@@H]1n1nnc2ccccc21 1055390 OWGJPVANSPEPTK-RDPSFJRHSA-N 365.436 4.813 30 50 FJEA Oc1ccc2ccccc2c1/C=N\CC/N=C\c1c(O)ccc2ccccc12 2164023 XRLNOFBCOPREMX-YXHOTNNGSA-N 368.436 4.942 30 50 FJEA N#Cc1ccc(Oc2ccc(Oc3ccc(C#N)c(C#N)c3)cc2)cc1C#N 639848 GSELOSLCLAWQDJ-UHFFFAOYSA-N 362.348 4.758 30 50 FJEA CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1O 826925 LTFQLXFZSFTERB-UHFFFAOYSA-N 366.457 4.792 30 50 FJEA COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(OC(=O)c2ccco2)c1 4039939 RIVHYFBMPYINKK-FMIVXFBMSA-N 362.381 4.712 30 50 FJEA biogenic N#Cc1c(-c2ccco2)ccn2nc(-c3cccc(C(F)(F)F)c3)nc12 8873951 HWYZXPYERNDAFV-UHFFFAOYSA-N 354.291 4.547 30 50 FJEA CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccs1 628828 GBBPKDNIGRBITI-UHFFFAOYSA-N 355.503 4.721 30 50 FJEA CCn1ncc(C(=O)/C=C/c2ccc(COc3cc(C)cc(C)c3)o2)c1C 6490054 AACFBRVRNVDGHM-CMDGGOBGSA-N 364.445 4.896 30 50 FJEA CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(Cl)c1 1076945 QKPAYWIBYNUTPA-UHFFFAOYSA-N 354.866 4.782 30 50 FJEA CC(C)(C#Cc1ccc(Br)cc1)OC(=O)Nc1ccccc1 2466121 PKHOLUBPVJUMIS-UHFFFAOYSA-N 358.235 4.828 30 50 FJEA FC(F)(F)c1nc2ccccc2nc1N/N=C/c1ccc(Cl)cc1 4090973 LYBUTWOQULQQLO-ZVBGSRNCSA-N 350.731 4.748 30 50 FJEA CCOc1cc(C#N)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 4810317 DBVIPCITABDUHJ-UHFFFAOYSA-N 352.268 4.676 30 50 FJEA C[C@H]1CCc2c(sc(NC(=O)c3cc(F)c(F)cc3Cl)c2C#N)C1 998771 BIDOPEKVFJQQLX-QMMMGPOBSA-N 366.820 4.928 30 50 FJEA C#CCN(Cc1ccco1)Cc1nc(-c2ccc(OC)c(C)c2C)oc1C 20776820 HMRURNGBSPECFU-UHFFFAOYSA-N 364.445 4.504 30 50 FJEA Cc1ccccc1[C@H]1C[C@@H]1C(=O)N(Cc1ccc(C#N)cc1)CC(F)(F)F 172570759 ZCYMWAOBROBXIH-MOPGFXCFSA-N 372.390 4.561 30 50 FJEA Cc1ccccc1-c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)o1 13750197 YBWACMGZIDWSKP-BUVRLJJBSA-N 371.440 4.803 30 50 FJEA O=C1/C(=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)Sc2ccccc21 16524259 VVYKXNXXFZSMQX-CPNJWEJPSA-N 366.442 4.915 30 50 FJEA Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)[C@H]1C[C@H]1c1ccco1 205069889 GOQHMQXGSLKPJV-VIQDMQPHSA-N 360.866 4.608 30 50 FJEA C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccc(/C=N/N2[C@H](C)CCC[C@H]2C)cc1 253390318 JJAHCZGJBCPVDU-YLHPDQNFSA-N 354.542 4.880 30 50 FJEA C=CCCC(=O)N(Cc1ccncc1)Cc1ccc(OCC(C)C)cc1 14985399 YADWQHMTVZZCDZ-UHFFFAOYSA-N 352.478 4.611 30 50 FJEA CCc1ccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc1 239235340 VUNSXAZHCZDXPE-UHFFFAOYSA-N 364.518 4.976 30 50 FJEA O=C1C=C(c2ccccc2)C[C@H](c2ccccc2)[C@@H]1n1nnc2ccccc21 1055387 OWGJPVANSPEPTK-YKSBVNFPSA-N 365.436 4.813 30 50 FJEA C=CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC=C)cc2)cc1 2171791 KKDMPCHERXNNDG-UHFFFAOYSA-N 366.417 4.746 30 50 FJEA FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 43450457 HBZVXKDQRIQMCW-UHFFFAOYSA-N 370.055 4.990 30 50 FJEA Cc1c(CCC#N)c(Nc2ccccc2)n2c(nc3ccccc32)c1C#N 4674124 LZMJRXCMPPRHTB-UHFFFAOYSA-N 351.413 4.867 30 50 FJEA CC#CCN(Cc1ccco1)Cc1nc(-c2ccccc2OCC)oc1C 20202245 HTYCVZLRQNNGTM-UHFFFAOYSA-N 364.445 4.667 30 50 FJEA Oc1ccccc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 4199194 SHTLTXOTOIHRNP-GIJQJNRQSA-N 374.263 4.724 30 50 FJEA N#Cc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1 19323736 DFNSTMRBNXXJCY-UHFFFAOYSA-N 353.469 4.575 30 50 FJEA CCOC(=O)[C@H]1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1 253393160 VOIREFKRXCCNOH-PPWLRHBMSA-N 358.484 4.819 30 50 FJEA O=C(/C=C/c1ccc(OCc2ccccc2F)cc1)c1ccncc1F 2325749259 QQFGDECCQOPFHE-JXMROGBWSA-N 351.352 4.835 30 50 FJEA CCCOc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 1866355 AJIJJPFZULVGLE-CYBMUJFWSA-N 354.475 4.786 30 50 FJEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1 2842215 WHCSCWBDOWVPOC-UHFFFAOYSA-N 356.425 4.522 30 50 FJEA COc1ccc(-c2nc(-c3cccc(Cl)c3)nc(Cl)c2C#N)cc1 3104946 OYGYEFDHCOLJJM-UHFFFAOYSA-N 356.212 4.998 30 50 FJEA CCCCc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1[N+](=O)[O-] 19733062 IVGNKGZQVRPTJT-UHFFFAOYSA-N 370.478 4.784 30 50 FJEA CCCC(=O)C1=C(N2CCCCC2)C[C@@H](C[C@@H](C)SCC)CC1=O 2239722 QHILPRCSCDGDBR-HZPDHXFCSA-N 351.556 4.606 30 50 FJEA N#Cc1c(NC(=O)/C=C/c2ccc(Br)cc2)sc2c1CCC2 17076398 ZTOMACAYDAQSQK-RMKNXTFCSA-N 373.275 4.523 30 50 FJEA C=CCS[C@@H](C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)c(Cl)c1 55307093 URRAJZGXPKGQBR-NSHDSACASA-N 354.903 4.571 30 50 FJEA N#CCCCn1cc(C(=O)N(Cc2ccccc2)C2CC2)c2ccccc21 443903211 DFEMRSPIWVFUOG-UHFFFAOYSA-N 357.457 4.750 30 50 FJEA COc1ccccc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2 1438827 QFHVUHTWUFMICL-HSZRJFAPSA-N 356.425 4.917 30 50 FJEA Cc1cc(C(F)F)nc(SCc2nnc(-c3ccccc3)o2)c1C#N 5798738 MGKWNNSJUHLXJI-UHFFFAOYSA-N 358.373 4.542 30 50 FJEA N#C[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3C(F)(F)F)cc2)C1 426551080 IFMRICRANQPBQJ-CQSZACIVSA-N 358.363 4.748 30 50 FJEA CN(C)c1ccc(/C=C(\C(=O)c2cccnc2)c2nc3ccccc3o2)cc1 4846179 IOXIUCONLNWXKO-XMHGGMMESA-N 369.424 4.712 30 50 FJEA CC1=NN([C@H](C#N)c2cc(Br)ccc2O)[C@H](c2ccccc2)C1 230033787 NVEJHJPXAAABST-DLBZAZTESA-N 370.250 4.542 30 50 FJEA N#CCSc1ncnc2scc(-c3ccc(Br)cc3)c12 1911896 QKXNPRDOLQPNPJ-UHFFFAOYSA-N 362.277 4.736 30 50 FJEA COc1ccc(/C=C/C(=O)c2nc3ccccc3n2C)c2c(OC)cccc12 4725857 TZMOXDYFNFNWMA-ACCUITESSA-N 372.424 4.640 30 50 FJEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)Nc1cccc(Cl)c1 5484404 XEARGMXUUOAUHQ-UHFFFAOYSA-N 368.824 4.610 30 50 FJEA O/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 6942374 OKRZNTTYGCYMLV-RGVLZGJSSA-N 356.219 4.989 30 50 FJEA C[C@H]1CCCC[C@@H]1N/C=C1/Nc2ccc(Br)c(Cl)c2C1=O 100152732 FZRRFBNWMOBSBK-YJQMCFEWSA-N 369.690 4.720 30 50 FJEA C=CCc1cccc2cc(C(=O)N[C@H](C)c3cc(C)ccc3C)c(=O)oc12 1459679 LFLKXKQMQHIILQ-MRXNPFEDSA-N 361.441 4.629 30 50 FJEA CC(C)c1ccc(C#N)c(-c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)n1 584888502 QNFOGFRSVKKIHY-UHFFFAOYSA-N 369.415 4.615 30 50 FJEA N#Cc1ccc(Oc2cccc(-c3cnc4ccccc4n3)c2)c([N+](=O)[O-])c1 1170941 BNKNQYSCJQQCGP-UHFFFAOYSA-N 368.352 4.869 30 50 FJEA C=CCSc1nnc2c(n1)O[C@@H](c1sccc1C)Nc1ccccc1-2 2073845 NEAKEDVPHZHHOR-KRWDZBQOSA-N 368.487 4.690 30 50 FJEA Cc1ccc(-c2cc[n+](CC(=O)c3ccc4ccccc4c3)cn2)c(C)c1 2529456 ZPJDIQLXTOZRCX-UHFFFAOYSA-N 353.445 4.689 30 50 FJEA O=C1CCCC2=C1[C@@H](c1c[nH]c3ccccc13)n1c(nc3ccccc31)N2 4386170 XPUBZCKPEJZZMY-OAQYLSRUSA-N 354.413 4.540 30 50 FJEA C=CCSC1=N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1 4845181 ZHQWMLLHMRQDIS-RAXLEYEMSA-N 372.427 4.744 30 50 FJEA S=c1[nH]nc(/N=C/c2ccc(Br)cc2)n1Cc1ccccc1 6344367 HFHLAEJONPZUFY-VCHYOVAHSA-N 373.279 4.502 30 50 FJEA CC(C)(C)c1ccc(C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)s1 152600985 PAQIHIOHQCRDAY-UHFFFAOYSA-N 368.502 4.601 30 50 FJEA CCOc1nc(-c2ccc(OC)cc2)cc(-c2cccc(OC)c2)c1C#N 624313 MYKBPULPNAIOQQ-UHFFFAOYSA-N 360.413 4.703 30 50 FJEA CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)c3ccccc3C2=O)O1 998190 CCVFWLDQHFEFDW-VBKFSLOCSA-N 358.393 4.700 30 50 FJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2)cc1 18062485 CYFYZRPWZHVDPJ-OAQYLSRUSA-N 369.420 4.778 30 50 FJEA O=[N+]([O-])c1ccc(C(=N/Nc2ccccc2)/N=N/c2ccccc2O)cc1 108299143 GZJRWHJBWXZBCO-YMGPPEANSA-N 361.361 4.858 30 50 FJEA C#C[C@H](OC(=O)C1CCC(/N=C(/O)C2CCCC2)CC1)c1ccccc1 328596572 DFRURFMMCXBMKX-MHJFOBGBSA-N 353.462 4.610 30 50 FJEA N#CC1(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)nc2)CCC1 120204050 ZVEMXCXUSRWDKW-UHFFFAOYSA-N 361.323 4.525 30 50 FJEA N#Cc1cc2c(nc1SCC(=O)c1cccc(Cl)c1)CCCCC2 626909 AWNOJWUWEYSZEX-UHFFFAOYSA-N 356.878 4.851 30 50 FJEA Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1 2789337 BTFRBVHPUHSIPP-UHFFFAOYSA-N 370.474 4.912 30 50 FJEA C[C@H](B1OC(C)(C)C(C)(C)O1)C(=O)c1ccc(OCc2ccccc2)cc1 170005835 ONJWDSOZEMXLFG-INIZCTEOSA-N 366.266 4.931 30 50 FJEA CC1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]32C)OCCO1 257358528 UZFAHGVPTQGKJB-PYXMZCFHSA-N 358.522 4.898 30 50 FJEA CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CC(C)(C)CC1=O 100140302 NCYJXBOOCGSDBL-UHFFFAOYSA-N 366.505 4.539 30 50 FJEA N#Cc1ccc(C2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1 1463090485 MJOYHKSPRHTIEV-UHFFFAOYSA-N 359.256 4.885 30 50 FJEA COc1ccc2cc(CN3CCC[C@@H](C#N)C3)c(-c3cccc(C)c3)nc2c1 72422681 DBJFLZHHLUAUNP-SFHVURJKSA-N 371.484 4.954 30 50 FJEA N#Cc1c2c(c(NCc3ccccc3)n3c1nc1ccccc13)CCCC2 941783 KAVUOYGLJDNIMI-UHFFFAOYSA-N 352.441 4.850 30 50 FJEA Cc1cccc(C)c1OC1CN(Cc2ccc(-c3ccccc3C#N)o2)C1 216237555 LZZASOWFWDKLGQ-UHFFFAOYSA-N 358.441 4.698 30 50 FJEA CC(=O)Nc1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccc(C#N)cc1)N2 245256304 OILWODRAFQCEER-WFDRNDOFSA-N 357.457 4.813 30 50 FJEA CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccccc2)C1 100305457 AESCWMGFNWXKFR-UHFFFAOYSA-N 364.514 4.859 30 50 FJEA N#Cc1ccc(Oc2cccc(Oc3ccc(C#N)c(C#N)c3)c2)cc1C#N 639056 SSIIVKRGBWPLNS-UHFFFAOYSA-N 362.348 4.758 30 50 FJEA O=c1c(/C=N/c2cccc(Cl)c2)c(Nc2ccccc2)nc2ccccn12 910935 AECWHOSORLLXCQ-OEAKJJBVSA-N 374.831 4.842 30 50 FJEA C#CCCC1(CCC(=O)N2CCC[C@]2(C)Cc2ccc(C(F)F)cc2)N=N1 952880888 MOZXFLDXRMAWIZ-HXUWFJFHSA-N 373.447 4.904 30 50 FJEA O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])c1c(ccc3ncccc13)N2 1440918 FBABDRSIGZREOK-OAQYLSRUSA-N 371.396 4.708 30 50 FJEA O=C(O/N=C/c1ccc(Br)cc1)c1ccc(Cl)cc1Cl 2913546 MWSZCECYTKNVLH-QGMBQPNBSA-N 373.033 4.947 30 50 FJEA CN(C)c1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1 4953806 APFAFHCOEHYHNJ-ATVHPVEESA-N 354.500 4.656 30 50 FJEA CC(C)(C)c1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)cc1 5669390 NSQTUDMCGPPPIZ-CIAFOILYSA-N 354.454 4.926 30 50 FJEA C[C@@]1(/N=C(/O)CCc2nnc(C3CCCC3)o2)CCCc2ccccc21 329635645 XWYJDPXXIJFDLT-OAQYLSRUSA-N 353.466 4.868 30 50 FJEA CC[C@H](C)Cc1nc(N)c(C#N)c(-c2cccc(Br)c2)c1C 19812179 WOCXWJTXQIRFKJ-NSHDSACASA-N 358.283 4.862 30 50 FJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 2795948 QADULTQTRCMKPB-HXUWFJFHSA-N 367.489 4.634 30 50 FJEA N#CC[C@@H](CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1)c1ccccc1 475535150 WZFFXJADZJTQBX-IBGZPJMESA-N 370.456 4.776 30 50 FJEA CC(C)(C)OC(=O)N1CCC[C@](C=O)(Cc2ccc(Cl)c(Cl)c2)C1 12336543 OJHGWKQVXMNSCQ-SFHVURJKSA-N 372.292 4.752 30 50 FJEA Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccco2)cc1 1057979 GOUHGWHFPVGDTR-UHFFFAOYSA-N 372.453 5.000 30 50 FJEA C=CCSc1nnc2c(n1)O[C@@H]([C@@H]1CC=C(C)CC1)Nc1ccccc1-2 2874329 HULRFKHPBCLKFO-KDOFPFPSSA-N 366.490 4.694 30 50 FJEA N#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@H]1CCCO1 13328759 RZQRBBSJCOEYFF-CQSZACIVSA-N 367.257 4.711 30 50 FJEA N#C[C@@]1(c2nc3ccccc3s2)Cc2c(F)cccc2N2CCCC[C@H]21 229928964 FGTDCMHCEWBVMQ-FPOVZHCZSA-N 363.461 4.812 30 50 FJEA COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(C)c(C)c3)C2)cc1OC 4181126 HICYCSOBTXKVCP-QGZVFWFLSA-N 351.446 4.763 30 50 FJEA C[C@@H](NCC#Cc1ccc(F)cc1)c1cccc(OCc2ccccn2)c1 170591664 YMCGGMODIJYJIC-GOSISDBHSA-N 360.432 4.502 30 50 FJEA CCOC(=O)c1ccc2c(c1)N(CC)C(=CC=Nc1ccccc1)N2CC 1857524646 LNCXUZHUVRPLPZ-UHFFFAOYSA-N 363.461 4.773 30 50 FJEA Cc1ccc2cc(C)c(N/N=C/c3cc(Br)ccc3O)nc2c1 4719072 XCHKTRRTCTXEND-KEBDBYFISA-N 370.250 4.766 30 50 FJEA O=C(C(=NN=Cc1ccc2c(c1)CCC2)c1ccccc1)c1ccccc1 254397884 KBNYSQWJFBNBIO-UHFFFAOYSA-N 352.437 4.881 30 50 FJEA N#Cc1c(SCc2ccc(F)cc2)sc(C(=O)c2ccccc2)c1N 1402679 KHMOPTRNQSZKJJ-UHFFFAOYSA-N 368.458 4.864 30 50 FJEA CCc1c(C)sc(NC(=O)COc2ccc(Cl)cc2Cl)c1C#N 2765529 ORACPACLYBZWEL-UHFFFAOYSA-N 369.273 4.815 30 50 FJEA N#Cc1ccc(-c2ccc(F)cc2)n(Cc2ccc(Cl)cc2Cl)c1=O 3125675 DWMHDOYBGURNOI-UHFFFAOYSA-N 373.214 4.881 30 50 FJEA O=C1ON=C(c2ccccc2)/C1=C\c1ccccc1OCc1ccc(F)cc1 653864 CMRWKBTUAYJNPT-XSFVSMFZSA-N 373.383 4.749 30 50 FJEA O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1ccc2ccccc2c1 5905702 JGQQOCUORLVDLL-UHFFFAOYSA-N 359.836 4.726 30 50 FJEA N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCCCC1 1050031 ATZZJIUXGIMBJY-UHFFFAOYSA-N 359.429 4.783 30 50 FJEA O=C(C/C=N\OCc1c(Cl)cccc1Cl)Oc1ccc(F)cc1 5248591 PITILSOIRMQQHL-UKWGHVSLSA-N 356.180 4.631 30 50 FJEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1)c1ccc(F)cc1 5596003 CVIVCCKWIYIMKB-FQEVSTJZSA-N 373.383 4.609 30 50 FJEA CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccccc2)C(=O)C1 100003716 GVCHLMRZZGMMSD-IBGZPJMESA-N 368.473 4.546 30 50 FJEA N#C[C@H](C(=O)[C@H]1CCCC[C@H]1C(F)(F)F)c1ccc(C(F)(F)F)cn1 230195883 ZCWCJXNSAYSYGI-SDDRHHMPSA-N 364.289 4.645 30 50 FJEA Cc1nc2ccccc2n1C1CCN(/C(O)=N/[C@H]2CC23CCCCC3)CC1 329957565 MAMVYRPHLZXJGC-FQEVSTJZSA-N 366.509 4.618 30 50 FJEA C=CCc1ccccc1OC[C@@H](O)Cn1c2ccccc2c2ccccc21 1140460 KDWYRQAZGLVLRM-IBGZPJMESA-N 357.453 4.963 30 50 FJEA COc1ccc(C(=O)/C=C/Nc2ccccc2C(F)(F)F)cc1OC 1147505 BSCQETVVKZYDAO-MDZDMXLPSA-N 351.324 4.531 30 50 FJEA COc1ccccc1N1CCN(/N=C/c2ccc(-c3ccccc3)cc2)CC1 2702953 GNTAANPBVBUBBC-NCELDCMTSA-N 371.484 4.518 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1cccc(F)c1)OCO3 4124921 MXIXNYCCSOJJHM-FQEVSTJZSA-N 365.404 4.755 30 50 FJEA C=C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 43757330 WHUVCKHSKYGQND-OCHXAIKFSA-N 358.522 4.798 30 50 FJEA CC1=NN([C@H](C#N)c2cc(Br)ccc2O)[C@@H](c2ccccc2)C1 15022845 NVEJHJPXAAABST-IAGOWNOFSA-N 370.250 4.542 30 50 FJEA Cc1cc([C@@H]2CCCN(/C(O)=N/[C@@H]3C[C@H]3c3ccc4ccccc4c3)C2)n[nH]1 328661734 AHSXYSIXLHDBMO-RZUBCFFCSA-N 374.488 4.521 30 50 FJEA N#Cc1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCCCC2 1177794 JNMXAAJYAJQSDQ-UHFFFAOYSA-N 360.866 4.560 30 50 FJEA O=C(Nc1ccc(Cl)c(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F 2565392 INMDAGXEYRBPRG-UHFFFAOYSA-N 358.040 4.765 30 50 FJEA CCOc1cc(/C=N/O)cc(Br)c1OCc1ccc(C)cc1 16688415 DENCQEHEXGHMEH-VXLYETTFSA-N 364.239 4.543 30 50 FJEA N#Cc1c(N)nc2c(c1-c1ccc(Br)cc1)CCCCCC2 20478929 HDOHXXCUNTZUOQ-UHFFFAOYSA-N 356.267 4.624 30 50 FJEA COc1ccc(N=C(C)/C=C2/SC[C@](C)(O)N2c2ccccc2)cc1 334157264 FUARADYNYXZGBL-XJRCNUGLSA-N 354.475 4.591 30 50 FJEA CC(C)(C)c1ccc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)cc1 5669388 HYFOWIPAZVKZGX-CIAFOILYSA-N 354.454 4.553 30 50 FJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)o1 994457 FBIJMQOKCUBQDW-NRFANRHFSA-N 364.445 4.751 30 50 FJEA O=C1CCCC2=C1[C@H](c1ccc(O)c(O)c1)Nc1ccc3ccccc3c12 1030072 YKQAJGSSHLQDEZ-QHCPKHFHSA-N 357.409 4.924 30 50 FJEA O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1cccc2ccccc12 6342412 XDHIOFGQBRZJTF-UHFFFAOYSA-N 359.836 4.726 30 50 FJEA CC(C)(C)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 19833920 QCPBMFGTQZDSKZ-LFVJCYFKSA-N 369.940 4.789 30 50 FJEA Cc1ccc(C)c(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1C 951224 PEGOHRRZRMEBTH-LBPRGKRZSA-N 368.502 4.687 30 50 FJEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2cc(C)ccc2C)on1 12439766 YMHCUETUYUICJA-QZTJIDSGSA-N 366.461 4.606 30 50 FJEA CCCCCCCCNCCCNc1cc[n+]([O-])c2cc(Cl)ccc12 95882238 VWVAUUPCKRYSIB-UHFFFAOYSA-N 363.933 4.879 30 50 FJEA N#CC[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1)c1ccccc1 225415515 RHYZHBJUXRQQRS-RBUKOAKNSA-N 373.456 4.621 30 50 FJEA N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 4841714 BGRPDLJFFASKHA-UHFFFAOYSA-N 374.421 4.690 30 50 FJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C)s2)C2=C(CCCC2=O)N1 883263 MKZFSQHCHREQSO-HXUWFJFHSA-N 371.502 4.510 30 50 FJEA C=CCc1ccccc1N(C(=O)c1ccccc1)[C@@H](C(=O)O)c1ccccc1 252502384 UPNGZTIJMHDJRM-JOCHJYFZSA-N 371.436 4.888 30 50 FJEA C#CCCC1(CCC(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)N=N1 952883647 YMTCRDBNUVKOHM-UHFFFAOYSA-N 358.873 4.625 30 50 FJEA COc1cc(-c2nc3ccccc3[nH]2)ccc1OCc1ccccc1C#N 1848442396 CNEYUSMVHZBMPI-UHFFFAOYSA-N 355.397 4.689 30 50 FJEA Cc1ccccc1-c1nc(CNc2ccccc2SCCC#N)no1 133831421 ISJLTNFVAVMEKC-UHFFFAOYSA-N 350.447 4.663 30 50 FJEA Cn1c(C2CC2)nc2cc(C/N=C(/O)C3(Cc4ccccc4)CC3)ccc21 328590064 ZDFSVVMDNISCFQ-UHFFFAOYSA-N 359.473 4.930 30 50 FJEA Cc1cccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c1 2358703 KAWMVTCGGGUXOK-DJKKODMXSA-N 363.273 4.731 30 50 FJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C(C)(C)C)cc1 5789583 MYTKFWLXDPOZRI-FYJGNVAPSA-N 366.490 4.796 30 50 FJEA N#Cc1c(-c2ccc([C@@H]3CCCCO3)s2)cc(-c2cc[nH]c2)nc1N 71524104 UCBRTIQDRVQQPD-INIZCTEOSA-N 350.447 4.501 30 50 FJEA O=C([C@@H]1O[C@@H]1c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 4557236 WQZXKHJURSMTET-WNASQKBVSA-N 361.279 4.675 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccc(CC)cc1 170615358 DGVOKXURWLCPSB-ICSRJNTNSA-N 354.471 4.630 30 50 FJEA C[C@@H]1C[C@@H]1c1ccc(C(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)o1 252535744 GSTFTVWBLULKBA-PTLNDYHLSA-N 352.478 4.728 30 50 FJEA Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1 1085923 POKYLFYTIKNGFH-UHFFFAOYSA-N 373.364 4.934 30 50 FJEA C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 2271937 HQEXYIMFVGUXDX-UHFFFAOYSA-N 354.500 4.604 30 50 FJEA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCCO2 4473862 DSKIVRNHCONLNE-XYOKQWHBSA-N 372.420 4.933 30 50 FJEA O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3cccc4cccnc34)o2)c1 5008860 ADPYEMILCSOMDK-LPYMAVHISA-N 358.357 4.849 30 50 FJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C(C)C)cc1 5822283 PEJPPOATOHQNIZ-UDWIEESQSA-N 352.463 4.622 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccc(Cl)cc1 170618198 JBNULGJUOZUOFN-FPOVZHCZSA-N 368.860 4.968 30 50 FJEA CC1(C)OB(c2ccc3cc(OCc4ccccc4)ccc3c2)OC1(C)C 211238141 UVJOREZPMMEFQU-UHFFFAOYSA-N 360.262 4.718 30 50 FJEA N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl 4749533 BENYZKAQZDLHOC-UHFFFAOYSA-N 355.246 4.724 30 50 FJEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc(F)c(Cl)c2)CC(=O)O3)C1=O 217742928 JMDMDBLGBBLHOS-GFCCVEGCSA-N 372.779 4.789 30 50 FJEA biogenic C#CCN(Cc1nc(-c2ccc(F)c(OC)c2)oc1C)C1CCCCC1 20513971 OZXWUZSJCVKOLK-UHFFFAOYSA-N 356.441 4.566 30 50 FJEA Sc1nnc(-c2ccccc2)n1N=Cc1ccc(-c2ccccc2)cc1 252429317 BYBFQULBCNZFSR-UHFFFAOYSA-N 356.454 4.783 30 50 FJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1C)Nc1ccccc1-2 2882504 BKGSEDRKLIMTQQ-SFHVURJKSA-N 362.458 4.628 30 50 FJEA COc1ccc(/C=C2/CC=CC/C(=C/c3ccc(OC)cc3)C(=O)C2=O)cc1 37253591 SONQRAOVUWDEQS-BPDNNXQCSA-N 374.436 4.659 30 50 FJEA C=CCn1c(CCc2ccccc2)nnc1SCc1ccc(F)cc1 17073208 UESPIYXGZAOEGH-UHFFFAOYSA-N 353.466 4.681 30 50 FJEA CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)O 64857742 MBDKGXAMSZIDKF-ZBTAVZRMSA-N 369.546 4.586 30 50 FJEA in-vitro C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(COc2cc(C)ccc2C)on1 211789373 YMHCUETUYUICJA-ROUUACIJSA-N 366.461 4.606 30 50 FJEA C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 2350844 FJAPYZMAIRPMLB-UHFFFAOYSA-N 368.527 4.663 30 50 FJEA COCc1ccc([C@H]2CCCN2c2ccc(C#N)c(C(F)(F)F)c2)o1 161770316 GVZUEKUMTKLDOT-MRXNPFEDSA-N 350.340 4.658 30 50 FJEA COc1ccc(N=C(C)/C=C2\SC[C@@](C)(O)N2c2ccccc2)cc1 334157261 FUARADYNYXZGBL-QFMCAGAXSA-N 354.475 4.591 30 50 FJEA Cc1ccc(-c2ccc(/C=C3\C(=O)ON=C3c3ccccc3)o2)c([N+](=O)[O-])c1 1149126 PGXSGDSKKLJRNW-ATVHPVEESA-N 374.352 4.508 30 50 FJEA CCCOc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc1 5738384 XNTJEPUOYDFBMZ-UDWIEESQSA-N 372.881 4.558 30 50 FJEA C=C1C[C@H](O)[C@@H](CCCCCCC(=O)O)[C@H]1CCC(=O)CCCCC 64857708 CIGRLDHIXLOIRP-UFYCRDLUSA-N 352.515 4.894 30 50 FJEA in-vitro CCN(C(=O)c1ccc(-c2ccc(C#N)c(Cl)c2)cc1)C1CCOCC1 426552024 ONPFRJWZRJRSQU-UHFFFAOYSA-N 368.864 4.520 30 50 FJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C)s2)C2=C(CCCC2=O)N1 883267 MKZFSQHCHREQSO-FQEVSTJZSA-N 371.502 4.510 30 50 FJEA Oc1ccc2ccccc2c1/C=N/n1c(C2CCCCC2)n[nH]c1=S 5648623 LILNRAQFQLWKEF-UDWIEESQSA-N 352.463 4.729 30 50 FJEA CN1[C@H](c2ccccc2)CC(O)(C#Cc2ccccc2)C[C@H]1c1ccccc1 55459294 NASUIEJNHAJFHJ-DQEYMECFSA-N 367.492 4.977 30 50 FJEA CCOc1ccc(Br)cc1/C=C1\N=C(SCC)SC1=O 1169009 QLMDKGHUZSMCGW-FLIBITNWSA-N 372.309 4.571 30 50 FJEA CCn1ccc(C(=O)/C=C/c2ccc(COc3ccccc3Cl)o2)n1 6637314 QPERHMUMWIHPEH-MDZDMXLPSA-N 356.809 4.625 30 50 FJEA COc1ccc(NC(=S)/N=C2\CCCN2c2cccc(C)c2C)cc1 12462915 WFCRJCIPIBRABY-ZBJSNUHESA-N 353.491 4.708 30 50 FJEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(Br)cc1 1475374 QOZCMFXWKNOFGW-LICLKQGHSA-N 365.300 4.633 30 50 FJEA CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccccc2Cl)cc1 2894731 AKTMRGKISRLFMW-LYBHJNIJSA-N 371.868 4.678 30 50 FJEA Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1cccc(Cl)c1 731397 UAGNAWVNVFNGFV-RGVLZGJSSA-N 355.850 4.519 30 50 FJEA C#CCN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C1=O 979832 UXXYKYCXXBSJIG-MHWRWJLKSA-N 357.818 4.578 30 50 FJEA N#Cc1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCC2 1055952 SNDIZQWNGOSRAZ-UHFFFAOYSA-N 372.449 4.985 30 50 FJEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1cccnc1 4543556 RDZSDGPDQFFWKH-JOCHJYFZSA-N 355.441 4.939 30 50 FJEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/C=C/c1ccco1 6226217 ZARAEZZHTKGELK-BJEOCPPSSA-N 365.245 4.681 30 50 FJEA CCCc1cc(=O)oc2c(C)c(O)c(/C(C)=N/Nc3ccccc3)cc12 229803157 LWGMTFYKVDXBHT-HYARGMPZSA-N 350.418 4.596 30 50 FJEA CC1(C)C(O)=Nc2cc(/C(O)=N/Cc3cc(Cl)cc4c3OCC4)ccc21 329048638 QNUZPZOERDTCSF-UHFFFAOYSA-N 370.836 4.659 30 50 FJEA CCOc1cc(C#N)cc(Br)c1OCc1cccc(Cl)c1 4808481 DOPUDXVTWGGRRP-UHFFFAOYSA-N 366.642 4.952 30 50 FJEA N#C[C@@H](/C=N/OCc1ccc(Cl)cc1)c1ccc(OCCCF)cc1 4092218 LYBICWBONBGDAW-WQGFDPGOSA-N 360.816 4.888 30 50 FJEA FC(F)(F)c1ccccc1/C=N/NC(=S)Nc1cccc(Cl)c1 4360403 SBDHTGOQLHEDAG-AWQFTUOYSA-N 357.788 4.679 30 50 FJEA CCOc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1O 100220362 ANIYZPZTVSZJLL-GIJQJNRQSA-N 354.631 4.957 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2Cl)C[C@@H]1c1cccc(C)c1 252482893 DPWBNFXULIGDAD-WIYYLYMNSA-N 368.860 4.968 30 50 FJEA O=C(Nc1cc(Cl)cc(Cl)c1)O[C@@H]1C[C@H]2CC[C@H]1[C@@H]1C[C@@H]3O[C@@H]3[C@@H]12 254568467 GNZAXJFAMVXBKI-YOTBPZODSA-N 368.260 4.744 30 50 FJEA N#CCc1ccc(NC(=O)CSCc2c(Cl)cccc2Cl)cc1 1111515 NBEJXGLHLCYNDB-UHFFFAOYSA-N 365.285 4.931 30 50 FJEA COc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2Cl)cc1OC 1151384 FYECJLVCKYPDIY-CMDGGOBGSA-N 352.217 4.819 30 50 FJEA CCCc1ccc(O)c(/N=C/c2cc(Br)cc(OC)c2O)c1 1507188 QXAKRPZMTLKICW-VXLYETTFSA-N 364.239 4.572 30 50 FJEA S=c1[nH]nc(Cc2c[nH]c3ccccc23)n1/N=C/c1ccc(Cl)cc1 40391017 SDMBQKABOHUFCI-UFFVCSGVSA-N 367.865 4.548 30 50 FJEA CCCCCCCC(=O)c1c(C)cc(C)cc1OC[C@@H](O)CNC(C)C 100659108 GRTPFCLIFDQQAH-IBGZPJMESA-N 363.542 4.584 30 50 FJEA COc1cc(C#N)cc(Br)c1OCc1cccc(Cl)c1 2876251 OJXMOPQBMGTLCW-UHFFFAOYSA-N 352.615 4.562 30 50 FJEA COc1ccc(/C=C/C(=O)c2cc(Br)cc(Cl)c2O)cc1 4252497 DRXUUBIDJLLVEG-QPJJXVBHSA-N 367.626 4.713 30 50 FJEA CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)SCc1ccccc1 2387252 RCKQMPLZTPUVLG-UHFFFAOYSA-N 366.483 4.736 30 50 FJEA COc1cc(N/C(S)=N\CCSc2ccc(C)cc2)cc(OC)c1 8684836 WEHJVNLQLSHZLQ-UHFFFAOYSA-N 362.520 4.502 30 50 FJEA aggregator C=C[C@@H]1OCC[C@H]1c1nc(CC2CCCCC2)nn1-c1ccccc1C 1875346904 DGFUQHZWVCPDPF-QUCCMNQESA-N 351.494 4.757 30 50 FJEA C=CCOc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 2833480 KIXWEQDTHCBXNE-UHFFFAOYSA-N 354.406 4.766 30 50 FJEA CO/N=C/c1ccc(SCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 3028638 SPGDRBBBGWDQOD-AWQFTUOYSA-N 370.352 4.886 30 50 FJEA O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc(-c2ccccc2)cc1 4542304 UYDSTWTZFMOJOR-UHFFFAOYSA-N 351.429 4.586 30 50 FJEA C=CCOc1c(Cl)cc(CN(CC)Cc2nnc(CC)o2)cc1Cl 55255586 OIWSUZGDTMPYCK-UHFFFAOYSA-N 370.280 4.526 30 50 FJEA CCCCCCCOc1ccccc1NC(=O)O[C@@H]1CN2CCC1CC2 95828143 JGWRUUQLWNQWLG-HXUWFJFHSA-N 360.498 4.679 30 50 FJEA CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CCCC1=O 100139559 BJYHJENMPUNAGK-UHFFFAOYSA-N 366.505 4.683 30 50 FJEA COc1ccc(N=C(C)C=C2SC[C@](C)(O)N2c2ccccc2)cc1 1857666606 FUARADYNYXZGBL-FQEVSTJZSA-N 354.475 4.591 30 50 FJEA S=C(N/N=C/c1cccc(OCc2ccccc2)c1)Nc1ccccc1 2390798 KBXOOUPTBOIOMQ-PXLXIMEGSA-N 361.470 4.586 30 50 FJEA C[C@@H](C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)c1cccnc1 174021763 LTXRGSPJSPKQLO-UKRRQHHQSA-N 367.518 4.908 30 50 FJEA C=CCC1(CC=C)CCCCN1Cc1nc(COc2ccccc2)no1 11998170 SMTMHYAXNOCDME-UHFFFAOYSA-N 353.466 4.526 30 50 FJEA CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN3CCCCC3)CC[C@H]21 4027269 XPMGQNDZUDZVOU-NWSQWKLXSA-N 353.506 4.573 30 50 FJEA biogenic Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(Br)cc2)S1 5551154 QTHKQSAWBOONSQ-GDNBJRDFSA-N 373.275 4.649 30 50 FJEA C/C(=N\NC(N)=S)c1sc(-c2ccccc2)c(-c2ccccc2)c1C 4696922 DCEKGEWJOSVWJR-HYARGMPZSA-N 365.527 4.948 30 50 FJEA C=CCOc1nc2ccc(C)cc2cc1CN[C@@H](C)c1csc(C)n1 12571363 TXNWYICNQVIOTO-AWEZNQCLSA-N 353.491 4.724 30 50 FJEA CCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 43562168 QBHFVMDLPTZDOI-UHFFFAOYSA-O 352.476 4.747 30 50 FJEA in-vitro N#Cc1cc(N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])cc1C#N 4810207 WFUDASOIMRQLLI-UHFFFAOYSA-N 368.396 4.545 30 50 FJEA COCc1ccc([C@@H]2CCCN2c2ccc(C#N)c(C(F)(F)F)c2)o1 161770178 GVZUEKUMTKLDOT-INIZCTEOSA-N 350.340 4.658 30 50 FJEA Cc1ccc(C2=C/C(=N/Nc3cccc(C(F)(F)F)c3)C(=O)O2)c(C)c1 3669905 QRZFEYBGOBORFY-JLPGSUDCSA-N 360.335 4.688 30 50 FJEA Fc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1 6240297 SJMKNRNWFDKAML-BUVRLJJBSA-N 356.404 4.806 30 50 FJEA Cc1sc(NC(=O)CCC(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1 2794884 XOEIBEGRVHSHBH-UHFFFAOYSA-N 356.447 4.522 30 50 FJEA C=CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC 2876119 NUIZQPVHLWPANU-UHFFFAOYSA-N 365.351 4.921 30 50 FJEA CC(=O)[C@@H](C)Sc1nc2c(c(C(F)(F)F)c1C#N)CCCCCC2 663865 OBVNVIADHHWVOF-LLVKDONJSA-N 356.413 4.701 30 50 FJEA O=C(/C=C/c1cc2c(cc1Br)OCO2)c1ccc(Cl)cc1 4904653 ZWFNFOOBGYWHII-ZZXKWVIFSA-N 365.610 4.727 30 50 FJEA CCCSC1=N/C(=C\c2cc(OC)ccc2Br)C(=O)S1 4906689 IKFZCFIKRIMKGZ-WQLSENKSSA-N 372.309 4.571 30 50 FJEA S=c1[nH]nc(COc2ccccc2)n1/N=C/C(Cl)=C/c1ccccc1 6227983 BETBXBZZWDBHFR-JABDDIKQSA-N 370.865 4.633 30 50 FJEA COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1O 6239609 HCHOJGSAEHNFLB-HXUWFJFHSA-N 364.445 4.623 30 50 FJEA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C#N)C1 239275089 BEAHKPKMMJEUEF-XOKHGSTOSA-N 350.487 4.877 30 50 FJEA CCOC(=O)c1ccc2c(c1)N(CC)/C(=C/C=Nc1ccccc1)N2CC 254733889 LNCXUZHUVRPLPZ-QNAYOYHGSA-N 363.461 4.773 30 50 FJEA N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccco2)c(C#N)c1N 842732 FHIFTKVHQCPBGO-UHFFFAOYSA-N 364.202 4.702 30 50 FJEA O=C(Nc1cccc(Cl)c1Cl)C(F)(F)C(F)(F)C(F)(F)F 2310218 PIYDRDJYWQFHPU-UHFFFAOYSA-N 358.040 4.765 30 50 FJEA COC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3C[C@@]3(C)O[C@]34C(C)=O)[C@@]2(C)CC1 257358081 RMWYBSSDULCMCO-SMKRCXACSA-N 356.506 4.816 30 50 FJEA N#Cc1ccccc1-c1cccc(C(=O)N(CC2CCC2)C[C@@H]2CCCO2)c1 426401588 AVVIOFQIOGUYLP-QFIPXVFZSA-N 374.484 4.647 30 50 FJEA Cc1nn(-c2ccc(Cl)cc2)c(C)c1C/C(O)=N/[C@H](C#N)C(C)(C)C 328593945 CMFAPTNQQIQTPO-QGZVFWFLSA-N 358.873 4.580 30 50 FJEA COCCCC1CCN(C(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1 426726693 DKFBIUJLOFABFJ-UHFFFAOYSA-N 362.473 4.504 30 50 FJEA COc1ccc(Cl)cc1/C=N/c1sccc1C(=O)NCc1ccco1 6490711 ROBZCOCFPMCVBR-UFFVCSGVSA-N 374.849 4.684 30 50 FJEA O/C(CN[C@H]1c2ccccc2CC12CCOCC2)=N/CCC1CCCCC1 329774166 IJYJZHLWLMPONV-QFIPXVFZSA-N 370.537 4.597 30 50 FJEA COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccc3ncccc3c21 719294 QWJOKAFVJAHROV-JOCHJYFZSA-N 356.425 4.808 30 50 FJEA CCN(Cc1cn(C)nc1-c1ccc(C#N)cc1)c1ccccc1Cl 2325867552 ZTUXKPVTXHGMDT-UHFFFAOYSA-N 350.853 4.639 30 50 FJEA C/C(=C\C(=O)c1cccnc1)Nc1ccc(Br)c(Cl)c1 16182902 ZUGMFMDYMIBLRV-JXMROGBWSA-N 351.631 4.696 30 50 FJEA CC(C)(C)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1 19771381 WOBOQOBAWLSSHX-LFVJCYFKSA-N 369.940 4.789 30 50 FJEA COc1cc([N+](=O)[O-])ccc1N/C=C\C(=O)c1ccc(Cl)c(Cl)c1 2325809642 SVPIWPCYDCDVIQ-SREVYHEPSA-N 367.188 4.719 30 50 FJEA O=C(/C=C1/Nc2ccccc2N(c2ccccc2)C1=O)c1ccc(F)cc1 96431518 IBLAUTHEPVWGOZ-XMHGGMMESA-N 358.372 4.683 30 50 FJEA N#Cc1ccc(C(F)(F)F)nc1N1CCC(c2c[nH]c3ccccc23)CC1 301280461 JXWPNZSYFIFAAT-UHFFFAOYSA-N 370.378 4.837 30 50 FJEA Clc1cccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c1 19773309 NDBICGWYYNCCHZ-LFVJCYFKSA-N 363.892 4.645 30 50 FJEA COc1ccc(-c2cs/c(=N\N=C(/C)c3ccc(Cl)cc3)[nH]2)cc1 35653404 PHNQTRMVMMWFFF-CIAFOILYSA-N 357.866 4.730 30 50 FJEA C=C(C)Cn1c(SC)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 715972 FPAUSMQFOYESRF-LBPRGKRZSA-N 362.564 4.907 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Oc1ccccc1[C@@H]2CC(=O)c1ccc(O)cc1 1024371 MGJUOHMAFACQFM-KRWDZBQOSA-N 362.425 4.784 30 50 FJEA biogenic CC(=O)O[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 254869941 PDVBJOFBNYIZJE-LDFWNTELSA-N 356.506 4.862 30 50 FJEA CC(C)(C)[C@H](Cc1ccccc1C(F)(F)F)/N=C(/O)[C@H]1CCC(O)=N1 328596284 AWQIOENIULIXOK-KGLIPLIRSA-N 356.388 4.738 30 50 FJEA C[C@H](/N=C(/O)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@@H]21)c1cccc(O)c1 329366027 GSONGSGOPLBOFF-KQLYMOGASA-N 350.462 4.635 30 50 FJEA C#CCCC1(CCC(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)N=N1 1875382186 UCNAKOQBHDQNAN-UHFFFAOYSA-N 371.444 4.604 30 50 FJEA C=CCn1c(SCc2cccc(F)c2)nnc1-c1ccc(N(C)C)cc1 13325767 MAUWOSUQIORKSR-UHFFFAOYSA-N 368.481 4.629 30 50 FJEA N#CC(C#N)[C@@H](CC(=O)c1ccc(Br)cc1)c1cccs1 626052 RSLROWDGUOSAGU-CQSZACIVSA-N 359.248 4.531 30 50 FJEA COc1ccccc1/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S 2352779 CISDPLLALZSHJW-FYJGNVAPSA-N 366.490 4.796 30 50 FJEA O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(ccc3ncccc13)N2 4757624 UTQDTNDYDBNFNP-FQEVSTJZSA-N 371.396 4.708 30 50 FJEA OC(=Nc1c[nH]nc1[C@H]1CCCN(c2ccncc2Cl)C1)C1CCCC1 329482026 DPMKMBPBSNAWRZ-AWEZNQCLSA-N 373.888 4.620 30 50 FJEA C#C[C@@H](CC1CCC1)Nc1cc(CC)c(Br)cc1[N+](=O)[O-] 2325827243 ZYBATXCEOVYEBJ-ZDUSSCGKSA-N 351.244 4.524 30 50 FJEA C=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N\c1ccccc1 1188480 XNNWZCSDDIEDNV-VYADPRQXSA-N 363.486 4.543 30 50 FJEA O=C(Nc1cccc(Cl)c1)O/N=C(\c1ccccc1)c1ccncc1 4997401 SIRMCTZEGLHWMT-PTGBLXJZSA-N 351.793 4.736 30 50 FJEA CCOc1cc(C#N)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1OCC 1080808 NTNVTWXEIPFLLP-UHFFFAOYSA-N 366.461 4.905 30 50 FJEA CCOc1ccc(C(=O)/C(C)=N/OC(=O)Nc2cccc(Cl)c2)cc1 36107830 ZYZPOLVMHKEMNJ-CIAFOILYSA-N 360.797 4.546 30 50 FJEA O/C(COc1cc(Cl)cc(Cl)c1)=N/[C@@H]1CC[C@@H](N2CCCCC2)C1 328589822 IMVBGJCHHDABAT-HZPDHXFCSA-N 371.308 4.736 30 50 FJEA N#Cc1ccccc1Cn1cc(C(=O)c2ccccc2F)c2ccccc21 4757579 QMILBIAZJSOIBX-UHFFFAOYSA-N 354.384 4.931 30 50 FJEA C/C(=N\N1CCN(c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 12362243 JNQOODVQPOXQBG-LKUDQCMESA-N 355.485 4.900 30 50 FJEA Cc1nc(C2CC2)oc1C(=O)Nc1sc2c(c1C#N)[C@@H](C)[C@@H](C)CC2 333904319 UIMHJUFWZDOADB-UWVGGRQHSA-N 355.463 4.732 30 50 FJEA O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccc(Cl)c(Cl)c1 100564381 FPNMAOIZHGCKSE-UHFFFAOYSA-N 374.267 4.683 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccc(Cl)cc1 170618199 JBNULGJUOZUOFN-TZIWHRDSSA-N 368.860 4.968 30 50 FJEA N#Cc1ccc(F)c(NC(=O)CCn2c3ccccc3c3ccccc32)c1 1460788214 LAGLISIZDBOXOU-UHFFFAOYSA-N 357.388 4.834 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C(=O)C[C@@H]2c1ccccc1 753560 GDKINEYNTWWCFK-GOSISDBHSA-N 361.441 4.556 30 50 FJEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)c1 5408644 OMMUPUUUEGSSCT-YBFXNURJSA-N 358.854 4.542 30 50 FJEA C#C[C@@]1(O)CCC[C@H](Nc2cc(C(F)F)nc3ccc(Cl)cc23)C1 2325874450 NDBBXVFRELQTKS-KPZWWZAWSA-N 350.796 4.545 30 50 FJEA CC1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@@]32C)OCCO1 257358527 UZFAHGVPTQGKJB-ILHTXMRTSA-N 358.522 4.898 30 50 FJEA Clc1ccc(N2CCN(/N=C/c3c(Cl)cccc3Cl)CC2)cc1 1740113 SWTOZMFPYMFHJG-CIAFOILYSA-N 368.695 4.803 30 50 FJEA C[C@@]12CC[C@]3(C)[C@H](C(=O)CO)CC[C@]3(C)[C@@]1(C)CCC1=CC(=O)CC[C@]12C 254440865 LVQXUOUMCMUUEH-FPMHMXSTSA-N 372.549 4.866 30 50 FJEA CC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 3894908 ZOOUBZHWRXKNPH-UZYVYHOESA-N 372.425 4.897 30 50 FJEA COc1ccc(CCN(C)CCC[C@H](C#N)c2ccccc2C)cc1OC 6208051 RUVKGJRDWNRUPP-HXUWFJFHSA-N 366.505 4.574 30 50 FJEA O=S(=O)(c1ccccc1)n1cc(/C=N/c2ccccc2)c2ccccc21 34462107 LPFQLXWNNKKBNS-PXLXIMEGSA-N 360.438 4.629 30 50 FJEA CCSc1ccccc1NC(=O)N1CCC(C#N)(c2ccccc2)CC1 96140621 DQITWEPNHXMSQC-UHFFFAOYSA-N 365.502 4.888 30 50 FJEA C/C(=N\OC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1)c1ccccc1 4957795 GPHISIMALAIICV-BOJFNEGLSA-N 355.437 4.960 30 50 FJEA N#Cc1c(-c2cccc(Br)c2)cc(-c2ccccc2)nc1N 19730927 BLORGSCLWGYRAE-UHFFFAOYSA-N 350.219 4.632 30 50 FJEA O=C[C@]1(Cc2ccccc2)[C@H]2[C@@H]3CC[C@H]4[C@@H]5[C@H]6CC[C@@H]7[C@H]6[C@H]6[C@@H]5[C@@H]([C@H]43)[C@@H]2[C@@H]6[C@@H]71 257356585 JCLMQCKYEZRGEL-RJIKQOPPSA-N 370.536 4.710 30 50 FJEA CC(C)c1csc([C@H](C#N)C(=O)c2ccc(-c3ccccn3)s2)n1 2325739953 PLTVENDXAZHWGP-GFCCVEGCSA-N 353.472 4.880 30 50 FJEA N#Cc1c(SCc2ccc(Cl)cc2)nc(N)nc1-c1cccs1 1398211 ZXYGWMXTRIXCNX-UHFFFAOYSA-N 358.879 4.605 30 50 FJEA COc1ccc(S(=O)(=O)NN=C2CCCCCCCCCCC2)cc1 4992237 NKTUOTVZEPXTHN-UHFFFAOYSA-N 366.527 4.634 30 50 FJEA COc1cc(Br)c(O)c(/C=N/c2ccc(C(F)(F)F)cc2)c1 100318569 BABKQHJDXKDIIL-DNTJNYDQSA-N 374.156 4.933 30 50 FJEA Cc1ccc(-c2nnc(S)n2/N=C/C(Cl)=C/c2ccccc2)cc1 6199506 LEXIXSRMSXNWOC-ULQIOQDBSA-N 354.866 4.656 30 50 FJEA Cc1ccc(-c2n[nH]cc2/C=N/Nc2cc(C)c3ccc(C)c(C)c3n2)o1 1875257036 HAAZXEPOEVXOOU-LSHDLFTRSA-N 359.433 4.898 30 50 FJEA CN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1 4521520 AMPCGOAFZFKBGH-UHFFFAOYSA-N 357.501 4.817 30 50 FJEA in-vitro O/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12 6942572 DLHRHJHJHGTEPR-RGVLZGJSSA-N 356.219 4.989 30 50 FJEA CN(C)c1cccc(/C=N/Nc2nc(-c3ccccc3)c3ccccc3n2)c1 408525658 OUYOFTQJZZQMDT-LFVJCYFKSA-N 367.456 4.809 30 50 FJEA CN(C)c1ccc(/C=N\OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 16667531 ZPLJVHJQQZJOHZ-GRSHGNNSSA-N 352.221 4.642 30 50 FJEA Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc(Cl)c1Cl 6102793 UHNQIYSGXMERSN-UFWORHAWSA-N 367.236 4.936 30 50 FJEA CCCCCCCCCCC/C=C\C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 113490970 BUBHHSHBKWNLLG-BDEQVGPYSA-O 370.554 4.556 30 50 FJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 13285539 VLBIQYJSLQRXQW-SFHVURJKSA-N 373.880 4.507 30 50 FJEA CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN3CCCCC3)CC[C@@H]21 856756 XPMGQNDZUDZVOU-WPYKKVEZSA-N 353.506 4.573 30 50 FJEA biogenic CC(C)(C)c1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc1 239235717 WOBOQOBAWLSSHX-UHFFFAOYSA-N 369.940 4.789 30 50 FJEA CCOC(=O)c1ccc(N=Cc2c(O)ccc3oc4c(c23)CCCC4)cc1 252679236 JVRZHGUYZDWOGC-UHFFFAOYSA-N 363.413 4.945 30 50 FJEA N#Cc1c(SCc2cccc(F)c2)sc(C(=O)c2ccccc2)c1N 1402678 WELGMXCPZPEPRG-UHFFFAOYSA-N 368.458 4.864 30 50 FJEA C(=C/c1ccccc1)\C=N\N1CCN(Cc2cccc3ccccc23)CC1 19773118 GDUPRQHWKMSZPF-WGXYEJQQSA-N 355.485 4.657 30 50 FJEA N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NCc1ccc(F)c(F)c1 227155027 GNZDDTUZVLOREV-HUUCEWRRSA-N 351.356 4.708 30 50 FJEA N#CC1CCN(C(=O)c2cccc(-c3cccc(OC(F)(F)F)c3)c2)CC1 299755849 DOULMBWGYUQBIL-UHFFFAOYSA-N 374.362 4.628 30 50 FJEA CC1(C)CC(Nc2nc(Cl)c(C#N)c(Cl)c2Cl)CC(C)(C)N1 799232 LWOIFAFGUUEECI-UHFFFAOYSA-N 361.704 4.635 30 50 FJEA COc1ccc2nc(/N=C(/O)c3ccccc3Br)sc2c1 9012413 YTWVZHPPGFOHND-UHFFFAOYSA-N 363.236 4.704 30 50 FJEA N#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1N 19782344 ZWEQNRVQLFOZHT-UHFFFAOYSA-N 350.219 4.632 30 50 FJEA COC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3C[C@@]3(C)O[C@]34C(C)=O)[C@@]2(C)CC1 257358082 RMWYBSSDULCMCO-WPRJAGOYSA-N 356.506 4.816 30 50 FJEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)c1ccco1 328608174 YJYNSWNLOPGQLU-GUXCAODWSA-N 365.433 4.569 30 50 FJEA N#Cc1c(-c2ccccc2)ccn2nc(-c3cccc(C(F)(F)F)c3)nc12 1390038 DWLLWQADWFHXSI-UHFFFAOYSA-N 364.330 4.954 30 50 FJEA CCN(/C=C1/C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O)CC 257349693 QIWHTHRIASTAHD-GJWZFQFRSA-N 371.565 4.715 30 50 FJEA COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(C)c(C)c3)C2)cc1OC 4181125 HICYCSOBTXKVCP-KRWDZBQOSA-N 351.446 4.763 30 50 FJEA C=CCCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC)C1 15001110 PUVGOXXWZGTIMK-UHFFFAOYSA-N 371.864 4.703 30 50 FJEA N#Cc1ccccc1CN1CCc2onc(-c3cccc4ccccc34)c2C1 67805741 DXAIAFLNMXWUOT-UHFFFAOYSA-N 365.436 4.925 30 50 FJEA Cc1ccc(S(=O)(=O)c2oc(-c3cccc4ccccc34)nc2C#N)cc1 252482365 DDVCSCFCTLYBJP-UHFFFAOYSA-N 374.421 4.508 30 50 FJEA COc1cc(/C=C2\Oc3c(Cl)cc(Cl)cc3C2=O)cc(Cl)c1O 299738123 ABWMKUUJXICJDW-PQMHYQBVSA-N 371.603 4.977 30 50 FJEA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC=C4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 257347652 OLSBKXRYHRHMMU-MACWVZDPSA-N 356.506 4.862 30 50 FJEA Cc1c(/N=C/c2cccc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 1100801 SSCLTEKQXBYORK-SRZZPIQSSA-N 360.244 4.542 30 50 FJEA COc1ccc(C(=O)/C=C/c2ccc(OC(=O)Cc3ccccc3)cc2)cc1 4118311 JSIKDFMPYNBMDC-CXUHLZMHSA-N 372.420 4.739 30 50 FJEA N#Cc1ccc(Oc2nc3c(c(C#N)c2C#N)CCCCCC3)c(Cl)c1 225454901 BROXDDCMAUHKFZ-UHFFFAOYSA-N 362.820 4.801 30 50 FJEA Cc1ccc(-n2cc(CN3CCC(C#N)CC3)c(-c3cccc(C)c3)n2)cc1 72480034 MSSQLPLRTTUHTH-UHFFFAOYSA-N 370.500 4.892 30 50 FJEA Cc1c(-c2ccccc2)[n+](CC(=O)c2ccc(Cl)cc2)c2ccccn12 2911316 WZMLLLZQTGGZPF-UHFFFAOYSA-N 361.852 4.739 30 50 FJEA CCOc1ccc(C(=O)/C=C/c2cc(Br)ccc2OC)cc1 5068643 AFCRJSIJHZUTHG-UXBLZVDNSA-N 361.235 4.753 30 50 FJEA C[C@@H](B1OC(C)(C)C(C)(C)O1)C(=O)c1ccc(OCc2ccccc2)cc1 170005839 ONJWDSOZEMXLFG-MRXNPFEDSA-N 366.266 4.931 30 50 FJEA CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2ccccc2F)cc1 245253554 HECNOZRGKQNCIS-UHFFFAOYSA-N 354.454 4.553 30 50 FJEA O=C(OC1=C(c2ccccc2)C(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1 1229960 QHUNSTFNXSLQAH-UHFFFAOYSA-N 371.348 4.516 30 50 FJEA Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1 5446303 IKHJYKUDRFNZOL-OAQYLSRUSA-N 369.420 4.778 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1cccs1 19461116 OUAGFBJNDYEIMS-OALUTQOASA-N 361.466 4.790 30 50 FJEA C#CCCC1(CCC(=O)N2CCC[C@@]2(C)Cc2ccc(C(F)F)cc2)N=N1 952880879 MOZXFLDXRMAWIZ-FQEVSTJZSA-N 373.447 4.904 30 50 FJEA CC(=O)Nc1cccc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)c1 1109458 AVDKNUNMNZNUPV-UHFFFAOYSA-N 374.444 4.561 30 50 FJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 13285540 VLBIQYJSLQRXQW-GOSISDBHSA-N 373.880 4.507 30 50 FJEA COc1cccc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1OC 1136532 IAZYFPLFUQQALE-PTNGSMBKSA-N 371.483 4.608 30 50 FJEA Clc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1 19772967 VWNQUZHYKHQIOD-LFVJCYFKSA-N 363.892 4.645 30 50 FJEA N#CC1(c2ccccc2)CCN(Cc2ccc([C@H]3CCCCO3)o2)CC1 215309287 NLJAUZXELURARD-HXUWFJFHSA-N 350.462 4.579 30 50 FJEA C#CCCC1(CCC(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2)N=N1 2325892161 CFNKOAZFUJQULH-UHFFFAOYSA-N 362.477 4.538 30 50 FJEA Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 632342 VRNUDRIGHAFSET-UHFFFAOYSA-N 363.501 4.968 30 50 FJEA Cc1ccc(/N=C/c2c[nH]c3ccccc23)cc1I 943139 GUWSYOKOSROSSC-GIJQJNRQSA-N 360.198 4.832 30 50 FJEA CC1(C)C(O)=Nc2cc(/C(O)=N/[C@@H]3CCCc4c(O)cccc43)ccc21 329029022 WNKBDLGLBVTBPF-MRXNPFEDSA-N 350.418 4.654 30 50 FJEA COc1ccc(C(=O)ON=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1 1184739 CTNPMXDZYVHANL-UHFFFAOYSA-N 369.461 4.736 30 50 FJEA COc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2C)n[nH]c1=S 2341724 WLAROEZKXNGUOQ-LPYMAVHISA-N 374.469 4.960 30 50 FJEA N#Cc1ccccc1-c1c(-c2ccccc2)ncn1CCc1ccccn1 65455537 GDHGREJNZOMCBV-UHFFFAOYSA-N 350.425 4.726 30 50 FJEA CC1=NN([C@@H](C#N)c2cc(Br)ccc2O)[C@H](c2ccccc2)C1 4770511 NVEJHJPXAAABST-IRXDYDNUSA-N 370.250 4.542 30 50 FJEA CSc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1 4681810 MPSWWXCDTYGYQJ-IBGZPJMESA-N 373.477 4.710 30 50 FJEA COc1ccc(/C=N/Nc2ccccc2)cc1COc1ccc(F)cc1F 5101726 VSVDJUSPUSGDJO-ZMOGYAJESA-N 368.383 4.998 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Oc1ccccc1[C@H]2CC(=O)c1ccc(O)cc1 1024373 MGJUOHMAFACQFM-QGZVFWFLSA-N 362.425 4.784 30 50 FJEA biogenic Oc1ccc2ccccc2c1/C=N/c1ccccc1I 6244011 KWFAUAVIMMVPQI-YBFXNURJSA-N 373.193 4.901 30 50 FJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 18136588 OZKXLHXSEGHPFG-HXUWFJFHSA-N 366.486 4.911 30 50 FJEA Cc1n[nH]c(C)c1CCn1cnc(-c2ccccc2)c1-c1cccc(C#N)c1 67740704 MSVSOMWYVMHCSF-UHFFFAOYSA-N 367.456 4.671 30 50 FJEA C#CC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1 4530468 DFIUFPFGHXCMGZ-UHFFFAOYSA-N 358.437 4.680 30 50 FJEA O/C(=N\c1nc(C2CCCCC2)n[nH]1)N1CCCC[C@H]1c1ccccc1 55042540 SYKLPBZWNCUQMR-KRWDZBQOSA-N 353.470 4.625 30 50 FJEA CN1CCC[C@@H](Nc2ccc(C#N)cc2Br)c2ccccc21 2325759412 MFABUKICURSIKO-MRXNPFEDSA-N 356.267 4.704 30 50 FJEA C=C1C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CCC(=O)CCCCC 64857711 CIGRLDHIXLOIRP-ZCNNSNEGSA-N 352.515 4.894 30 50 FJEA in-vitro CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cccc(Oc2ccccc2)c1 4912457 XRWAQXXUHOTEPZ-SFHVURJKSA-N 361.441 4.726 30 50 FJEA COc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 5210654 TZFGKASAPVFUSS-AWNIVKPZSA-N 364.422 4.872 30 50 FJEA C[C@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)N1CCCCC1 170623766 VBVLQONKRCXAEE-MRXNPFEDSA-N 360.461 4.653 30 50 FJEA N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1NC1CC1 1857799789 BWFHZDUODZXTEC-UHFFFAOYSA-N 369.380 4.561 30 50 FJEA C=C(Cl)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C 1164373 HUUVKXOVAQBEPQ-UHFFFAOYSA-N 356.805 4.908 30 50 FJEA C=CCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(Cl)cc2)s1 1165342 JVSBOAKNQMVXSU-UHFFFAOYSA-N 373.840 4.830 30 50 FJEA C[C@H](C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)c1cccnc1 174021749 LTXRGSPJSPKQLO-DZGCQCFKSA-N 367.518 4.908 30 50 FJEA C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1 239328952 JWLZILSXRBYLTR-XTKIHQQCSA-N 367.492 4.881 30 50 FJEA Cc1ccccc1N/C(=N\S(=O)(=O)c1ccccc1C)c1ccccc1 4998606 LODXYINGVSFULA-UHFFFAOYSA-N 364.470 4.551 30 50 FJEA CCC/C(=N\NC(=S)Nc1ccc(F)cc1F)c1ccc(C)s1 17073203 SSQFRZRPPINKNF-XSFVSMFZSA-N 353.463 4.826 30 50 FJEA CCCn1cc(Cn2cnc(-c3ccccc3)c2-c2ccc(C#N)cc2)cn1 65384874 MDIUCPXORUVFLS-UHFFFAOYSA-N 367.456 4.744 30 50 FJEA CC1(C)CC(=O)C(=CNCCC(c2ccccc2)c2ccccc2)C(=O)C1 100606908 BPLDEEVYSOTQES-UHFFFAOYSA-N 361.485 4.640 30 50 FJEA C[C@H](CCCO)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349552 OXHFKWFVXTYEGN-JHSHDIETSA-N 374.565 4.514 30 50 FJEA COc1ccc(/C=C/C(O)=Nc2cccc(NCC(F)(F)F)c2)cc1 328591435 UVVLRXVLTKXLCN-JXMROGBWSA-N 350.340 4.971 30 50 FJEA C=CCN1C(=O)/C(=C\c2c(OCC)ccc3ccccc23)SC1=S 2814123 YFNZNSLZWJBCGJ-SFQUDFHCSA-N 355.484 4.626 30 50 FJEA O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NC(=O)c2cccnc2)cc1 4194308 CWZDPKTUHDEESK-LFYBBSHMSA-N 362.816 4.883 30 50 FJEA COc1ccc2ccccc2c1/C=N/n1c(-c2cccc(C)c2)n[nH]c1=S 6174182 RRKQQRIRWVIUFT-LPYMAVHISA-N 374.469 4.960 30 50 FJEA C#CCN(Cc1nc(-c2cc(OC)ccc2F)oc1C)C1CCCCC1 20907610 RDBIQBOIEPSTCA-UHFFFAOYSA-N 356.441 4.566 30 50 FJEA C=CCn1c(CNc2ccc(C)cc2)nnc1SCc1ccccc1 673201 QJKAELZPVFNYCX-UHFFFAOYSA-N 350.491 4.677 30 50 FJEA O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccn2)N1c1ccccc1 12375744 IMGBDDGGQPSXDA-YPGFRNPWSA-N 357.438 4.890 30 50 FJEA O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3ccc([N+](=O)[O-])o3)cc2)cc1 71769603 LELZLMSWQMQCHJ-WOJGMQOQSA-N 369.358 4.998 30 50 FJEA Fc1ccc(NC(=S)N/C=N\OCc2ccc(Cl)cc2Cl)cc1 5253393 IRMCUPKGRJMYAI-UHFFFAOYSA-N 372.252 4.579 30 50 FJEA C[C@H]1C[C@@H]1c1ccc(C(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)o1 252535743 GSTFTVWBLULKBA-MXKNLSCSSA-N 352.478 4.728 30 50 FJEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2C(=O)OC)c1 941892 SUGRKQCFDGVVQL-UHFFFAOYSA-N 352.434 4.563 30 50 FJEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1cccc2ccccc12 6536526 FBGINFUDDDJJKF-CIAFOILYSA-N 364.861 4.923 30 50 FJEA N#Cc1nc(-c2ccco2)oc1NC[C@@H](c1cccs1)N1CCCCC1 28251148 WYVXHZHRGBKJNI-HNNXBMFYSA-N 368.462 4.507 30 50 FJEA N#Cc1ccc2c(c1)CCC[C@H]2NC(=O)C12CCC(C(F)(F)F)(CC1)C2 2325829723 QNHBLMHHJNBGSG-IPJUCJBFSA-N 362.395 4.565 30 50 FJEA Cc1cc(C(=O)/C=C\c2ccc(COc3ccc(F)cc3Cl)o2)n(C)n1 6527848 DMTBHPBZRIYNDJ-SREVYHEPSA-N 374.799 4.589 30 50 FJEA O=C1C[C@@H](c2c(F)cccc2Cl)CC(O)=C1[C@H]1NCCc2ccccc21 100918663 IKUGWBZHIPHPDF-ZSEKCTLFSA-N 371.839 4.625 30 50 FJEA CCCC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(C)CC1=O 1234022 VELGVYLVDCWTPI-UHFFFAOYSA-N 364.283 4.873 30 50 FJEA Oc1ccc2ccccc2c1C=Nc1ccc(I)cc1 254520651 RUIMFQJQZHKUCC-UHFFFAOYSA-N 373.193 4.901 30 50 FJEA CCCOc1c(Cl)cc(C(=O)Oc2ccc(C#N)cc2)cc1Cl 2855669 MFWBKQUYXPLWMV-UHFFFAOYSA-N 350.201 4.873 30 50 FJEA C=CCSc1nnc2c(n1)O[C@H](/C=C/c1ccccc1)Nc1ccccc1-2 2882674 AOGXTVJHVPHMIC-QFQMRYFISA-N 374.469 4.661 30 50 FJEA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)CC2=O 4821053 ILHUGSXRANMEIC-RPWUZVMVSA-N 373.452 4.916 30 50 FJEA Cc1nc(C2CC2)oc1/C(O)=N/[C@@]1(C(F)(F)F)CCc2ccccc21 329504573 IIXXGZVPYVCHEA-KRWDZBQOSA-N 350.340 4.569 30 50 FJEA CCc1c(C#N)c(SCc2ccccc2)nc2c1C(=O)CC(C)(C)C2 1077743 BLANVOINNMLKJA-UHFFFAOYSA-N 350.487 4.963 30 50 FJEA CC(=O)Oc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1 1136396 PNLDZXCYDPTXCQ-BOPFTXTBSA-N 369.467 4.516 30 50 FJEA O=C(/C=C/Nc1cc(Cl)ccc1O)c1ccc(Br)cc1 1207352 BHBGGFXLTQLJDE-BQYQJAHWSA-N 352.615 4.617 30 50 FJEA CCc1c(C)sc(NC(=O)Cc2c(Cl)cccc2Cl)c1C#N 2795240 MEIXRLIBOMUUCO-UHFFFAOYSA-N 353.274 4.979 30 50 FJEA C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)Nc1cccc(C)c1 6743894 KGWNOHONPXNYOA-UHFFFAOYSA-N 362.433 4.574 30 50 FJEA O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cccs1 96324962 OJFNDYGSXKVVRZ-XFFZJAGNSA-N 355.271 4.947 30 50 FJEA CCC(CC)[C@H]1c2ccc3ccccc3c2Oc2nc(N)c(C#N)c(N)c21 253470917 IHLKDDGRLJIBMS-KRWDZBQOSA-N 358.445 4.945 30 50 FJEA Clc1ccc(N2CCN(/N=C/c3cccc(Cl)c3Cl)CC2)cc1 5571598 DOEUTQRRLBJNTO-CIAFOILYSA-N 368.695 4.803 30 50 FJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(F)c1 13285546 RMPRIJXXIUNJND-HXUWFJFHSA-N 371.452 4.527 30 50 FJEA O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)c3ccccc3C1=N2 18054157 HDDXEITYHLPDCF-AZUAARDMSA-N 361.828 4.746 30 50 FJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccsc2)C2=C(CCCC2=O)N1 19774638 XVQRHGLRESZMIX-LJQANCHMSA-N 371.502 4.592 30 50 FJEA C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 38205576 KTPPCBXPTDAJIV-ODLFYWEKSA-N 358.398 4.507 30 50 FJEA Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1nc2cc(C#N)ccc2[nH]1 67742016 RHDQOKMQKMKIEY-UHFFFAOYSA-N 363.808 4.589 30 50 FJEA Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Sc2ccccc2)cc1 2814932 UWTIVNDOZNRNMQ-HZHRSRAPSA-N 371.465 4.738 30 50 FJEA Cc1c(C#N)c(N)nc2c3c(sc12)N=C(O)C[C@H]3c1ccc(Cl)cc1 20150244 QMLBYZIEHLGHNP-NSHDSACASA-N 368.849 4.836 30 50 FJEA C=C(Br)Cn1c(COc2ccc(C)cc2)nc2ccccc21 1123989 XWPJHAYASLWAOO-UHFFFAOYSA-N 357.251 4.832 30 50 FJEA CCCCCCCCNC(=S)NNC(=S)NCCCCCCCC 100000781 KFUUNYSAPDHEKJ-UHFFFAOYSA-N 374.664 4.551 30 50 FJEA O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)cc1Cl 5900632 COHVQCYWJRFUJF-UHFFFAOYSA-N 357.260 4.755 30 50 FJEA O=C1CCCC2=C1[C@H](c1ccc(O)c(O)c1)Nc1c2ccc2ccccc12 1131889 PKAJJOKRXYFYON-QFIPXVFZSA-N 357.409 4.924 30 50 FJEA Cc1ccc2nc(N/N=C/c3ccccc3C#N)nc(-c3ccccc3)c2c1 4862927 YHDPPNLENUXOBE-MFKUBSTISA-N 363.424 4.923 30 50 FJEA Cc1cc(C)nc(N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1 36020479 OFUAEVIGDKVLFY-UUYOSTAYSA-N 354.498 4.840 30 50 FJEA N#Cc1nccnc1Oc1ccc(-c2ccc(Br)cc2)cc1 301171510 KFINPAAJLOXQLS-UHFFFAOYSA-N 352.191 4.570 30 50 FJEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Br)c1 1475367 LKQFXUSTJXHWFW-LICLKQGHSA-N 365.300 4.633 30 50 FJEA C=CCCCCCCCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 2061820 CFBKLUVOCLRPDZ-UHFFFAOYSA-N 369.509 4.730 30 50 FJEA C=CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 2161884 CIYKDJTXRFOYKA-PDGQHHTCSA-N 369.417 4.627 30 50 FJEA COC(=O)c1ccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)cc1 95531974 XBURFVUPBBWFHK-HJWRWDBZSA-N 350.201 4.589 30 50 FJEA O=C(O)c1cc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)ccc1O 33837390 SEYBOOOGSOESAD-VCHYOVAHSA-N 364.378 4.680 30 50 FJEA Fc1ccc(-c2nnc(S)n2/N=C/c2ccc(-c3ccccc3)cc2)cc1 9014066 QDPLWMDGFNWRRB-OEAKJJBVSA-N 374.444 4.922 30 50 FJEA CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO 32840901 RZRNAYUHWVFMIP-QJRAZLAKSA-N 356.547 4.920 30 50 FJEA endogenous,in-man N#Cc1ccc(NC(=O)NCc2cc3cc(F)ccc3s2)cc1Cl 1875255082 MFYMJVOGKCAQEV-UHFFFAOYSA-N 359.813 4.887 30 50 FJEA OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 2541376 RCEZZFWALYXONB-UHFFFAOYSA-N 354.212 4.580 30 50 FJEA Cc1cc(CN[C@H](C)c2ccc(C#N)cc2)nc(-c2ccc(Cl)cc2)n1 170063732 MSZWVDVUZHLMKA-OAHLLOKOSA-N 362.864 4.828 30 50 FJEA COc1ccc(N=C(C)C=C2SC[C@@](C)(O)N2c2ccccc2)cc1 1857666607 FUARADYNYXZGBL-HXUWFJFHSA-N 354.475 4.591 30 50 FJEA O=c1c2ccc(C#Cc3ccccc3)c3cccc(c32)c2nc3ccccc3n12 2312016 VYPIOWOSUPWZFS-UHFFFAOYSA-N 370.411 4.992 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(/C=C/c2cccs2)C[C@@H]1c1ccccc1 4906913 ZSFDHOKGKCVVCB-ZDPBIUCKSA-N 352.455 4.624 30 50 FJEA Nc1ccc(C(=O)c2ccccc2)cc1NC1=CC(=O)C[C@H](c2ccco2)C1 16956907 OSCZTSQNWOSRIV-QGZVFWFLSA-N 372.424 4.535 30 50 FJEA N#Cc1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1CCCO1 17075391 SXZQOHNMLZNBLS-AWEZNQCLSA-N 367.257 4.711 30 50 FJEA CCOC(=O)[C@@H]1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1 253393162 VOIREFKRXCCNOH-XLHNVTJCSA-N 358.484 4.819 30 50 FJEA C=CCc1cc(CN2CCC[C@@H]2Cc2ccccc2Cl)c(O)c(OC)c1 1875305442 RDYZZGXQMRIYTE-LJQANCHMSA-N 371.908 4.990 30 50 FJEA CNc1cc([N+](=O)[O-])ccc1N/C=C\C(=O)c1ccc(Cl)c(Cl)c1 6544685 YKAMERMYHDLAIP-SREVYHEPSA-N 366.204 4.752 30 50 FJEA C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C 34227813 RXVZJHDMMKTKDR-UHFFFAOYSA-N 360.457 4.780 30 50 FJEA Cc1cccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c1 239125178 KAWMVTCGGGUXOK-UHFFFAOYSA-N 363.273 4.731 30 50 FJEA CC1(C)C=C2C(=C(O)C[C@H](c3cccc(Cl)c3)C2(C#N)C#N)C(=O)C1 1199495 SIQVNRHJXPCYQX-CQSZACIVSA-N 352.821 4.598 30 50 FJEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cccc(Oc2ccccc2)c1 4912460 XRWAQXXUHOTEPZ-GOSISDBHSA-N 361.441 4.726 30 50 FJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc3ccccc23)cc1 1478104 YPVOADOMHXQGSW-FYJGNVAPSA-N 360.442 4.652 30 50 FJEA C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2Cc2ccoc2)c1C 65366171 ANVWUZURDNAQCF-UHFFFAOYSA-N 358.445 4.858 30 50 FJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccccc3)[C@H]1CC2 100490415 TUABOXZEXOEAHC-HRKNJWBZSA-N 360.457 4.511 30 50 FJEA Fc1ccc(-c2cc3ncnc(N/N=C4/C[C@@H]5C=CC[C@@H]45)c3s2)cc1 198578119 YOWRAZPJWXMRLR-YCBMNTTCSA-N 350.422 4.861 30 50 FJEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(SC)cc2)c1 731820 JXFOSYOWWODGEC-XDHOZWIPSA-N 370.503 4.610 30 50 FJEA C[C@H](NCC#Cc1ccc(F)cc1)c1cccc(OCc2ccccn2)c1 170591663 YMCGGMODIJYJIC-SFHVURJKSA-N 360.432 4.502 30 50 FJEA O/C(=N/[C@H](c1cccc(Cl)c1)C1CCCCC1)[C@H]1CCc2nn[nH]c2C1 329163971 GSGUDOHYNLSRIG-KXBFYZLASA-N 372.900 4.841 30 50 FJEA O/C(=N/CC1(c2cccs2)CCCCC1)c1snc(O)c1Cl 328794080 SHVSRZKOPKQHRY-UHFFFAOYSA-N 356.900 4.770 30 50 FJEA Cc1ccc(-c2nc3sccn3c2C=C2C(=O)c3ccccc3C2=O)cc1 4003176 KGAKLZQIPOWYGI-UHFFFAOYSA-N 370.433 4.834 30 50 FJEA O=[N+]([O-])c1ccc(N/N=C2/CCC[C@H]([C@@H]3C[C@H]4CC[C@H]3C4)C2)c([N+](=O)[O-])c1 217942414 WTOSTGMJQPXDNC-JNMSNMMDSA-N 372.425 4.897 30 50 FJEA N#Cc1ccc(Oc2ccc(C(=O)OCc3ccc(F)cc3)cc2)cc1C#N 1115667 HYHOUIIUQLDFHU-UHFFFAOYSA-N 372.355 4.718 30 50 FJEA CC(=NO)c1ccc(OCCCCCOc2ccc(C(C)=NO)cc2)cc1 252680202 XLOJHEJBSBNIGU-UHFFFAOYSA-N 370.449 4.711 30 50 FJEA CC(=O)Nc1nc(CC(C)C)cc(-c2cccc(Br)c2)c1C#N 848181 MUHYTMAOZGWJNX-UHFFFAOYSA-N 372.266 4.540 30 50 FJEA COc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1C 4954238 RXJZDDSAQUAOLL-YVLHZVERSA-N 372.877 4.857 30 50 FJEA CCCCC(F)(F)[C@H](O)CC[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 45789216 ZMCRQICFUSAGRE-IOSFHEAUSA-N 372.452 4.526 30 50 FJEA in-vitro CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@@H]1c1cccs1 252486429 HLDBHDBDJVXUNV-XLIONFOSSA-N 354.471 4.630 30 50 FJEA Cc1noc(C2CC2)c1N=C(O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 328602979 DOJQBILOWLFOTA-XMSQKQJNSA-N 365.477 4.751 30 50 FJEA O=C(C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccccc1 1202239 XZFKDXQSILLGAF-UHFFFAOYSA-N 370.379 4.627 30 50 FJEA Cc1cccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 239173851 OUXSONRGLMKDOJ-UHFFFAOYSA-N 367.496 4.717 30 50 FJEA C[C@@H]1CCc2c(sc(NC(=O)c3cc(F)c(F)cc3Cl)c2C#N)C1 998772 BIDOPEKVFJQQLX-MRVPVSSYSA-N 366.820 4.928 30 50 FJEA N#CCc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 2874481 IYKDDQDAIJXAKD-UHFFFAOYSA-N 354.475 4.601 30 50 FJEA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccccc1 3892500 VGUIAOMNSPTELD-BUHFOSPRSA-N 351.409 4.830 30 50 FJEA Oc1cccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c1 5048253 FPLAJPBTPPXLDB-GIJQJNRQSA-N 374.263 4.724 30 50 FJEA N#Cc1cccc(Oc2cccc(C(=O)OCc3ccccc3)c2)c1C#N 1105412 GBXRDBRKLNFBBD-UHFFFAOYSA-N 354.365 4.579 30 50 FJEA C[C@H]1CCCC[C@H]1N/C=C1/Nc2ccc(Br)c(Cl)c2C1=O 100443251 FZRRFBNWMOBSBK-VTQONVPZSA-N 369.690 4.720 30 50 FJEA CC(C)(C)c1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc1 1740120 UZZFQTRSDCSHAA-XQNSMLJCSA-N 355.913 4.794 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(/C=C/c2cccs2)C[C@H]1c1ccccc1 4906908 ZSFDHOKGKCVVCB-SWECLWCZSA-N 352.455 4.624 30 50 FJEA C/N=C(/S)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1 8666666 OJTYYRRQDMDNBS-MRXNPFEDSA-N 374.307 4.516 30 50 FJEA aggregator COc1ccc(OCC/N=C(/S)Nc2cccc3ccccc23)cc1 13482185 DPRZPFSJZVJQFS-UHFFFAOYSA-N 352.459 4.625 30 50 FJEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Br)c2)cc1 1455420 IKFFOXMWTLHDCV-VCHYOVAHSA-N 373.279 4.561 30 50 FJEA Cc1sc([C@H](C)Nc2cnc(C#N)cn2)nc1-c1ccc(Cl)cc1 126886667 MWWAGISUJGKYFB-JTQLQIEISA-N 355.854 4.607 30 50 FJEA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1 239433632 YFMSIVMSEGIVCP-UBCNVOSOSA-N 358.522 5.086 30 50 FJEA biogenic CC[C@@H](/N=C(/O)N1Cc2ccccc2C2(CCC2)C1)c1c(C)noc1C 329304934 XKBJODOBVKRKKC-GOSISDBHSA-N 353.466 4.594 30 50 FJEA Cc1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)cc1[N+](=O)[O-] 1154851 PYHHOJNWXIASTD-UHFFFAOYSA-N 359.337 4.626 30 50 FJEA Cc1cccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)c1 6199720 RFCLCOLLDIOJBH-UDWIEESQSA-N 352.463 4.586 30 50 FJEA Cc1cccc(NC2=C(NC3CCCCC3)C(=O)c3ccccc3C2=O)c1 16156584 OJLCGAYEMJHMSF-UHFFFAOYSA-N 360.457 4.620 30 50 FJEA O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc([N+](=O)[O-])cc1 5049409 PDYOIWAZLPNVGD-CSKARUKUSA-N 364.313 4.659 30 50 FJEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(F)(F)F)cc2)c1 6174188 DSHKCYIUIALSKN-UFFVCSGVSA-N 362.380 4.817 30 50 FJEA CN1C/C(=C\c2cccc(Cl)c2)C(=O)/C(=C/c2cccc(Cl)c2)C1 19833961 KMQVSEHRDVJHFO-GONBZBRSSA-N 358.268 4.975 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccc(CC)cc1 170615261 YVVCHBUKICQKKW-FYYLOGMGSA-N 362.469 4.877 30 50 FJEA COc1ccc(N=C(C)/C=C2/SC[C@@](C)(O)N2c2ccccc2)cc1 334157263 FUARADYNYXZGBL-USYQQAEYSA-N 354.475 4.591 30 50 FJEA C#CCCC1(CCC(=O)N[C@@H](C)c2ccc(-c3csc(C)n3)cc2)N=N1 1875381746 GMKGSOYOCSKHDW-AWEZNQCLSA-N 366.490 4.651 30 50 FJEA C=CCN1C(=O)/C(=C\c2ccc(COc3ccccc3C)o2)SC1=S 8571579 CNPMNARZJLODQM-GZTJUZNOSA-N 371.483 4.554 30 50 FJEA Oc1ccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 32691001 CLMDRUVDCBSORO-JLPGSUDCSA-N 366.424 4.962 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1ccccc1 1076691 PTMAXPBFCHMZQU-GOSISDBHSA-N 363.432 4.989 30 50 FJEA CCn1c(SCc2ccccc2C#N)nnc1-c1c[nH]c2ccccc12 2878017 OMPDVNJJQMXLFA-UHFFFAOYSA-N 359.458 4.610 30 50 FJEA C=CCc1ccc(OCCOCCOc2ccc(C)cc2C)c(OC)c1 4701759 ICYRMFSMZIESOM-UHFFFAOYSA-N 356.462 4.515 30 50 FJEA Cc1cc(C)n(-c2cccc(CN3CCC(C#N)(c4ccccc4)CC3)c2)n1 1506397191 IZVHHEZXKPAVAY-UHFFFAOYSA-N 370.500 4.547 30 50 FJEA FC(F)(F)c1nc(N/N=C/c2ccc(Cl)cc2)c2ccccc2n1 4041937 SVRVFUNDQIWCLS-ZVBGSRNCSA-N 350.731 4.748 30 50 FJEA CSc1ccc([C@H]2CC(O)=C3C(=O)CC(C)(C)C=C3C2(C#N)C#N)cc1 108258023 IYYXAXQAIGJODE-OAHLLOKOSA-N 364.470 4.667 30 50 FJEA C=CCN(C(=O)c1cccc(Cl)n1)c1nc(-c2ccccc2)cs1 121435210 GCPFOTUFWBPBGQ-UHFFFAOYSA-N 355.850 4.691 30 50 FJEA C=CCc1cccc2cc(C(=O)N[C@@H](C)c3cc(C)ccc3C)c(=O)oc12 1459680 LFLKXKQMQHIILQ-INIZCTEOSA-N 361.441 4.629 30 50 FJEA Cc1ccc(/N=C/c2c(Nc3ccc(C)cc3)nc3ccccn3c2=O)cc1 1496665 GCRZVYWFXJSHBA-BUVRLJJBSA-N 368.440 4.806 30 50 FJEA CC(/C=N/N1CCN(Cc2cccc3ccccc23)CC1)=C\c1ccco1 12561025 PWXODHXSENWBIL-WKAVQYMISA-N 359.473 4.640 30 50 FJEA CCOc1ccc(N=C(C)/C=C2\SC[C@@](C)(O)N2c2ccccc2)cc1 584904440 HSJFXOXQMDHTDY-NNHHSVALSA-N 368.502 4.981 30 50 FJEA CCOc1ccccc1/C=C1\S/C(=N/c2cccc(Cl)c2C)NC1=O 5714009 JLXXJYZHTCSILZ-BOPFTXTBSA-N 372.877 4.939 30 50 FJEA N#CC1(c2ccccc2)CCN(Cc2ccc([C@H]3CCCO3)s2)CC1 215175295 VKCHPCYPPLRVSG-LJQANCHMSA-N 352.503 4.657 30 50 FJEA N#CC1(F)CCN(Cc2ccc(-c3ccccc3Br)cc2)CC1 2325734565 BGJQVSKBIHCROM-UHFFFAOYSA-N 373.269 4.944 30 50 FJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)C)cc1 629488 RVDRDQCIDMBCFK-HXUWFJFHSA-N 367.489 4.587 30 50 FJEA C=CCSC1=N/C(=C\c2cc(Cl)cc(Cl)c2OC)C(=O)S1 3000974 JUCHFQQSKGDQAM-WDZFZDKYSA-N 360.287 4.892 30 50 FJEA CCCCCCCCCCCCCCCC(=O)NCCN1CCOCC1 101356769 KEMARBKXAZLGBT-UHFFFAOYSA-N 368.606 4.916 30 50 FJEA Cc1ccc(S(=O)(=O)OCC(c2ccccc2)c2ccccc2)cc1 1686447 FGGIVUNDCMWXPU-UHFFFAOYSA-N 352.455 4.532 30 50 FJEA COc1ccccc1Oc1ccc(CN2CCc3cc(C#N)ccc3C2)cc1 2325840103 PBVGVVUNDVZMGH-UHFFFAOYSA-N 370.452 4.917 30 50 FJEA Cc1ccccc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 786554 ZNHUAJKHEFCZCN-UHFFFAOYSA-N 363.501 4.968 30 50 FJEA CCc1c(C)sc(NC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 2789155 FIBAKKAMJJRSEM-UHFFFAOYSA-N 353.274 4.979 30 50 FJEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C(F)(F)F)c1 6174192 VEUXKBPYCMMBOU-UFFVCSGVSA-N 362.380 4.817 30 50 FJEA CCn1ncc(C(=O)/C=C/c2ccc(COc3ccccc3Cl)o2)c1C 6556034 GOMFAEOJVXYUQM-ZHACJKMWSA-N 370.836 4.933 30 50 FJEA CC(C)(C)OC(=O)N1CCC[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)C1 12336544 OJHGWKQVXMNSCQ-GOSISDBHSA-N 372.292 4.752 30 50 FJEA CCS[C@@H](C)C[C@@H]1CC(=O)C(/C(CC)=N/OC/C=C/Cl)=C(O)C1 13539394 SILSDTWXNBZOGF-NPHSWEOYSA-N 359.919 4.844 30 50 FJEA in-vitro O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccc(-c2ccccc2)cc1 6341092 KLAHNGDEOVZNBZ-UHFFFAOYSA-N 357.458 4.648 30 50 FJEA C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1Cl 19913181 RMJQXQLOGSIJET-PXLXIMEGSA-N 362.304 4.535 30 50 FJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccccc3)[C@@H]1CC2 100490405 TUABOXZEXOEAHC-FAXZBDKVSA-N 360.457 4.511 30 50 FJEA CN(C(=O)c1cnc(-c2cccs2)s1)c1cc(Cl)ccc1C#N 156839134 DAKFLSDWSPRFRD-UHFFFAOYSA-N 359.863 4.673 30 50 FJEA CC(=O)O[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 254869948 PDVBJOFBNYIZJE-VQKMJNQRSA-N 356.506 4.862 30 50 FJEA C[C@H](CCCC(C)(C)O)CC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 849974 FOGGRDCDRFFHNY-CQSZACIVSA-N 360.494 4.614 30 50 FJEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2cc(Cl)ccc2Cl)n1 1425736 VJXZNTKFMDNLLH-UHFFFAOYSA-N 366.273 4.608 30 50 FJEA CCCOc1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1 2865655 WWHCVBPSDFEIJR-UHFFFAOYSA-N 359.429 4.565 30 50 FJEA aggregator CCOc1ccc(N=C(C)C=C2SC[C@@](C)(O)N2c2ccccc2)cc1 1857666614 HSJFXOXQMDHTDY-OAQYLSRUSA-N 368.502 4.981 30 50 FJEA COc1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)cc1 636684 TVYSIYNESJYSEH-UHFFFAOYSA-N 357.409 4.565 30 50 FJEA COc1ccc([C@@H]2C/C(=N/O)[C@H](C(C)C)[C@H](c3ccc(OC)cc3)N2)cc1 100584449 YAYNGOKHOQNKCD-TXNDXTMCSA-N 368.477 4.582 30 50 FJEA C=C(C)Cn1c(SC)nc2sc3c(c2c1=O)CCc1ccccc1-3 987241 CRHYCVTXCCUFSK-UHFFFAOYSA-N 354.500 4.522 30 50 FJEA Fc1cccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c1 2695856 SNQQGVHEVKNRLW-UFWORHAWSA-N 367.236 4.562 30 50 FJEA CC(C)c1noc([C@@H](/N=C(/O)C[C@H]2CCC[C@@H](C)C2)C2CCOCC2)n1 328613718 TXCZXHAXERPZDH-VKJFTORMSA-N 363.502 4.834 30 50 FJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)(C)C)cc2)cc1 2329739 KVMGPMIWESCAFY-FYJGNVAPSA-N 366.490 4.796 30 50 FJEA O=C1/C(=C\c2cccc([N+](=O)[O-])c2)CCC/C1=C\c1cccc([N+](=O)[O-])c1 2748549 YXADDWKSFJIQJN-VRNBXGKJSA-N 364.357 4.723 30 50 FJEA CC(C)(C)OC(=O)N1CCC(C#N)(c2ccnc3cc(Cl)ccc23)CC1 35287480 VUYZXJYGIDVABS-UHFFFAOYSA-N 371.868 4.680 30 50 FJEA N#Cc1nc(-c2cccc3ccccc23)oc1NCCOc1ccccc1 170623753 ARIDPGSCXMNOAN-UHFFFAOYSA-N 355.397 4.857 30 50 FJEA CC(C)CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 862618 UABCALXSSIGISF-UHFFFAOYSA-N 354.475 4.786 30 50 FJEA CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1C 4115352 WNAGVDWEPYBHJR-UHFFFAOYSA-N 357.461 4.894 30 50 FJEA C/C(C=Nn1c(S)nnc1-c1ccc(Cl)cc1)=C\c1ccccc1 252429392 KFFLDGCWIGVHPU-OTVZMKTJSA-N 354.866 4.825 30 50 FJEA C/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccccc1 12343321 OJBCCWSKMLOKHN-LPYMAVHISA-N 361.426 4.753 30 50 FJEA N#Cc1c(NC(=O)c2cccc(OCc3ccccc3)c2)sc2c1CCC2 1156304 SIYNSTHWDGHXFR-UHFFFAOYSA-N 374.465 4.940 30 50 FJEA C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2)cc1 2166863 QUZSUMLPWDHKCJ-UHFFFAOYSA-N 364.441 4.976 30 50 FJEA biogenic,in-vitro O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S[C@H]1Cc1ccc(F)cc1 5649534 VOYKBPRMDKPXAU-AWEZNQCLSA-N 369.248 4.594 30 50 FJEA C/C(=N\Nc1oc(CC(C)C)nc1C#N)c1cccc(C(F)(F)F)c1 1875255202 KCXQSFWIRHMPES-FOKLQQMPSA-N 350.344 4.600 30 50 FJEA Cc1cc(C)c(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c(C)c1 4707314 XQRVMIHNJSWXMV-UHFFFAOYSA-N 353.491 4.535 30 50 FJEA OC(=Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ocnc1C1CC1 329441274 JYBQBYUAFIWLGK-UHFFFAOYSA-N 370.478 4.508 30 50 FJEA Cc1ccc(C)c(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1C 951225 PEGOHRRZRMEBTH-GFCCVEGCSA-N 368.502 4.687 30 50 FJEA Cc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1 6819520 WITPDUBSAQNPLP-RDJZCZTQSA-N 365.860 4.653 30 50 FJEA CC(/C=N/N1CCN(Cc2ccccc2Cl)CC1)=C\c1ccccc1 19771777 KWVXTUBVGIUVEN-WINQIOIRSA-N 353.897 4.547 30 50 FJEA N#CC[C@H](CC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1)c1ccccc1 225415393 RHYZHBJUXRQQRS-MOPGFXCFSA-N 373.456 4.621 30 50 FJEA O=C[C@@]1(Cc2ccccc2)[C@@H]2[C@@H]3CC[C@H]4[C@@H]3[C@H]3[C@H]5[C@@H]4[C@@H]4CC[C@@H]6[C@@H]4[C@H]5[C@H]([C@@H]32)[C@@H]61 257356583 JCLMQCKYEZRGEL-BAZIBCACSA-N 370.536 4.710 30 50 FJEA Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccccc2)cs1 4985236 ITKNRALPMCQMBP-GIJQJNRQSA-N 374.263 4.724 30 50 FJEA O=C([C@H]1O[C@@H]1c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 4557238 WQZXKHJURSMTET-BJKRJEDCSA-N 361.279 4.675 30 50 FJEA C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(OC)cc2)c1 869311 PCPQDRHTLLTMRK-UHFFFAOYSA-N 352.478 4.505 30 50 FJEA COc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1 2354669 WASXKKCDZRXBRF-FYJGNVAPSA-N 366.490 4.796 30 50 FJEA CCCCCCCCCCCCNc1ccc(S(=O)(=O)O)cc1N 101016215 XTBXQSXGVKDATM-UHFFFAOYSA-N 356.532 4.848 30 50 FJEA OC(/C=C/c1cccc(O)c1)=Nc1cc(F)c(F)cc1N1CCCCC1 328596334 HRYXSXVGODEMRW-BQYQJAHWSA-N 358.388 4.962 30 50 FJEA CCc1c(C)sc(NC(=O)c2cc(-c3ccc(C)cc3)on2)c1C#N 815114 CFMGJBIQBIITBD-UHFFFAOYSA-N 351.431 4.706 30 50 FJEA O=C1C(=Cc2ccccc2OCc2cccc(F)c2)C(=O)c2ccccc21 1167452 UBLNXMKGMFJZCG-UHFFFAOYSA-N 358.368 4.867 30 50 FJEA Cc1nc(-c2ccccn2)sc1C(=O)C[C@H](c1ccccc1)C(C#N)C#N 1392891 ZPNFWAMHAJIWAR-QGZVFWFLSA-N 372.453 4.533 30 50 FJEA O=C(/C=C/c1ccccc1OC(=O)c1cccnc1)c1ccc(Cl)cc1 4076469 XNKOPTZGYYEWIM-FMIVXFBMSA-N 363.800 4.850 30 50 FJEA Cc1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)c2cccc(C)c2n1 82107069 RRWNZPAHCAGNSY-UHFFFAOYSA-N 369.468 4.549 30 50 FJEA O=C(C[n+]1ccccc1-c1ccccn1)c1ccc(-c2ccccc2)cc1 1594063 AKCLEOIZQPJHMH-UHFFFAOYSA-N 351.429 4.586 30 50 FJEA CC[C@H](C(=O)O/N=C(\N)Cc1ccc(Cl)cc1Cl)c1ccccc1 4845169 UTJMGUPADYGJMU-HNNXBMFYSA-N 365.260 4.545 30 50 FJEA C=CCOC(=O)CSc1nc2ccccc2n1-c1ccc(Cl)cc1 5314094 UQANIMYDFVPCGP-UHFFFAOYSA-N 358.850 4.500 30 50 FJEA CCc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1 5962064 BGUZBXOYYSDKII-RGVLZGJSSA-N 372.881 4.618 30 50 FJEA O/C(=N/Cc1cccc(Br)c1)C1(c2cccnc2)CCCC1 328593370 HOZPSGQWWFTALY-UHFFFAOYSA-N 359.267 4.813 30 50 FJEA C=CCn1c(SC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 753649 QKANIKDMGKRHLS-UHFFFAOYSA-N 352.503 4.576 30 50 FJEA biogenic Cc1ccccc1/C=N/n1c(-c2cccc(OC(C)C)c2)n[nH]c1=S 6071004 CJLIZSCJTKTPRK-UDWIEESQSA-N 352.463 4.586 30 50 FJEA FC(F)(F)c1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S 2347971 COPXCQXDBIJBRS-KEBDBYFISA-N 354.401 4.889 30 50 FJEA Sc1nnc(C2CCCCC2)n1N=Cc1c(Cl)cccc1Cl 238900760 JSYAVMINBADQCO-UHFFFAOYSA-N 355.294 4.804 30 50 FJEA COC(=O)c1ccccc1Sc1nccc(-c2ccc(F)cc2)c1C#N 1403526 FXILJUYEVWIOFE-UHFFFAOYSA-N 364.401 4.697 30 50 FJEA CCOc1ccc(C(=O)/C=C/C(=O)Nc2ccc(C(C)(C)C)cc2)cc1 2534642 CFFXAVGODUPQPF-CCEZHUSRSA-N 351.446 4.760 30 50 FJEA CC1=NN([C@@H](C#N)c2cc(Br)ccc2O)[C@@H](c2ccccc2)C1 4770515 NVEJHJPXAAABST-SJORKVTESA-N 370.250 4.542 30 50 FJEA O/C(CN[C@@H]1c2ccccc2CC12CCOCC2)=N/CCC1CCCCC1 329774165 IJYJZHLWLMPONV-JOCHJYFZSA-N 370.537 4.597 30 50 FJEA N#CCCC[C@@H](NC1CCN(Cc2cccc(F)c2)CC1)c1ccccc1 2325708168 VOHWIQUOWWTAIU-HSZRJFAPSA-N 365.496 4.815 30 50 FJEA C=CCn1cc(CN(Cc2cccnc2)[C@@H]2CCCc3ccccc32)c(C)n1 55243446 KOGCQTAGXBORSU-XMMPIXPASA-N 372.516 4.852 30 50 FJEA C=CCN(C(=O)c1ccc(F)c2ccncc12)c1nc2c(s1)CCCC2 888102203 HBWGBSFYZXYEBS-UHFFFAOYSA-N 367.449 4.542 30 50 FJEA C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)c1cccnc1SC 1506429467 UYIRKPJLLBIEQT-MJGOQNOKSA-N 350.487 4.892 30 50 FJEA C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Sc1ccc(C)cc1 5942548 CYXFDRLGDRWQEK-UHFFFAOYSA-N 363.486 4.598 30 50 FJEA Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(N(C)C)cc2)S1 15015882 ROXRZSICIGWYRE-BOPFTXTBSA-N 371.893 4.606 30 50 FJEA O=C1C[C@@H](c2c(F)cccc2Cl)CC(O)=C1[C@@H]1NCCc2ccccc21 100918665 IKUGWBZHIPHPDF-YEJXKQKISA-N 371.839 4.625 30 50 FJEA CCN(CC)CCC[C@@H](C)Nc1c(C#N)c(SC)nc2ccc(F)cc12 214080954 VOTLIMSLANOCKM-CQSZACIVSA-N 374.529 4.890 30 50 FJEA CCCC(=O)C1=C(N2CCCCC2)C[C@H](C[C@H](C)SCC)CC1=O 1234035 QHILPRCSCDGDBR-HOTGVXAUSA-N 351.556 4.606 30 50 FJEA Cc1ccc2c(c1)CC[C@H](/C(O)=N/[C@@H](C)c1ccc3c(c1)CCC(O)=N3)O2 330036589 YIZDWKZYZMIJQM-VBKZILBWSA-N 364.445 4.941 30 50 FJEA Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Cl)cc1Cl 6102784 SLYQHIGWIAOMIP-UFWORHAWSA-N 367.236 4.936 30 50 FJEA C[C@H](NC(=O)c1cccc2c(C#N)c[nH]c12)c1cccc(C(F)(F)F)c1 1875321326 DOGBPISGPDQHJZ-NSHDSACASA-N 357.335 4.549 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccc(CC)cc1 170615263 YVVCHBUKICQKKW-GGAORHGYSA-N 362.469 4.877 30 50 FJEA Cc1ccc(C2=NN(CCC#N)C(=O)/C(=C\c3ccc(Cl)cc3)C2)cc1 4542516 NXAOQBSUASOSSN-AQTBWJFISA-N 363.848 4.582 30 50 FJEA CC1(C)CC(=O)C2=C(O)C=C(c3ccc(Cl)cc3)C(C#N)(C#N)[C@H]2C1 23550043 QRWTWSKXJBYLCD-HNNXBMFYSA-N 352.821 4.588 30 50 FJEA N#Cc1c(=N)oc(/C=C/c2ccc(Cl)cc2)c2c(=O)oc3ccccc3c12 4996431 PNIBRZRSWDGREY-ROOSFFJESA-N 374.783 4.714 30 50 FJEA C#C[C@H](CC1CCC1)Nc1cc(CC)c(Br)cc1[N+](=O)[O-] 2325827242 ZYBATXCEOVYEBJ-CYBMUJFWSA-N 351.244 4.524 30 50 FJEA CCCc1cc(NCCc2ccccc2)n2c(nc3ccccc32)c1C#N 638162 DRWWGZZCESIXFE-UHFFFAOYSA-N 354.457 4.966 30 50 FJEA Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=N/O 2325709114 DYHOHIVZHBAGED-YBFXNURJSA-N 372.222 4.544 30 50 FJEA O=C1CCCC2=C1[C@@H](c1ccc(O)c(O)c1)Nc1c2ccc2ccccc12 1131891 PKAJJOKRXYFYON-JOCHJYFZSA-N 357.409 4.924 30 50 FJEA C=CCSc1nnc2c(n1)O[C@@H]([C@H]1CC=C(C)CC1)Nc1ccccc1-2 2874330 HULRFKHPBCLKFO-KSSFIOAISA-N 366.490 4.694 30 50 FJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 3904886 ZETZPDLKWUUETF-QFIPXVFZSA-N 364.420 4.743 30 50 FJEA CCSc1ncc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)n1C 4002357 PHRAALDMBGEBFX-CNHKJKLMSA-N 363.701 4.938 30 50 FJEA CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO 32840817 UPWGQKDVAURUGE-KTKRTIGZSA-N 356.547 4.920 30 50 FJEA endogenous,in-man C=CCSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)CC1)Nc1ccccc1-2 2874331 HULRFKHPBCLKFO-RDTXWAMCSA-N 366.490 4.694 30 50 FJEA CCN(CC)c1nc(-c2ccccc2)nc(-c2ccc(OC)cc2)c1C#N 3041134 JERUWOIRTHXSHX-UHFFFAOYSA-N 358.445 4.537 30 50 FJEA O=C1C(Nc2cccc(Cl)c2)=C(N2CCCCC2)C(=O)c2ccccc21 4279902 FKMVVXAQVWAMBM-UHFFFAOYSA-N 366.848 4.529 30 50 FJEA O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccc(Br)cc2)c1 5714757 HMKHZRKELIFSMD-QGMBQPNBSA-N 371.137 4.709 30 50 FJEA COc1ccc(C2=C(NCCc3ccccc3)c3ccccc3C2=O)cc1 1204311 OLPBUOQTVWXEQN-UHFFFAOYSA-N 355.437 4.592 30 50 FJEA CCn1cc(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3)o2)c(C)n1 6490237 HUMXVWSTLSEVMI-MDZDMXLPSA-N 370.836 4.933 30 50 FJEA CCS[C@@H](C)C[C@H]1CC(=O)C(/C(CC)=N/OC/C=C/Cl)=C(O)C1 84410033 SILSDTWXNBZOGF-NEYXOUITSA-N 359.919 4.844 30 50 FJEA in-vitro C=CCO/N=C(/CCC)[C@@H]1/C(=N\OCC)CC(C)(C)C/C1=N\OCC 253389478 VVKYCMXPCMOVKQ-NAMDTWERSA-N 351.491 4.566 30 50 FJEA C=CCc1cccc2cc(C(=O)Nc3cccc(Cl)c3C)c(=O)oc12 1206703 UBFVLYLUZZTPRE-UHFFFAOYSA-N 353.805 4.736 30 50 FJEA Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Cl)c(Cl)c1 6227953 ZLMKOVMIZLYTBG-UFWORHAWSA-N 367.236 4.936 30 50 FJEA Oc1c(Br)cc(Br)cc1/C=N/Cc1ccccc1 100396187 MBAKLDOTTWOQOV-RQZCQDPDSA-N 369.056 4.536 30 50 FJEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257347180 XIISKOBDMPFZPL-SBOLZLDZSA-N 360.538 4.878 30 50 FJEA OC(=Nc1ccc(/C(O)=N/C2CC2)c(Cl)c1)c1c(F)cc(F)cc1F 328593885 VWBDXXNFGOLFGO-UHFFFAOYSA-N 368.742 4.861 30 50 FJEA COc1ccc2c(c1N=C(O)C1CCC(/N=C(/O)C3CC3)CC1)CCC2 330059670 LKEQCXICTQRWLZ-UHFFFAOYSA-N 356.466 4.697 30 50 FJEA COc1ccc2c(c1)[C@H](C(=O)Nc1cc(C(C)(C)C)sc1C#N)CC2 331727338 OAGIUNLMOBCHNA-CQSZACIVSA-N 354.475 4.594 30 50 FJEA N#C[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3C(F)(F)F)cc2)C1 426551079 IFMRICRANQPBQJ-AWEZNQCLSA-N 358.363 4.748 30 50 FJEA Clc1ccc(N2CCN(/N=C/c3ccc(Cl)cc3Cl)CC2)cc1 1740173 UKTSLOULXDIVMQ-CIAFOILYSA-N 368.695 4.803 30 50 FJEA CCc1c(C)sc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1C#N 2789174 NGOLKKDYEHNSQA-UHFFFAOYSA-N 353.274 4.979 30 50 FJEA C(=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)\c1ccccc1 5515299 MNKWLIBXAZTVKL-XQNSMLJCSA-N 351.413 4.652 30 50 FJEA Fc1ccc(-c2nnc(S)n2/N=C/c2ccc(Cl)c(Cl)c2)cc1 6085122 NKSIIYRYRMZBNB-UFWORHAWSA-N 367.236 4.562 30 50 FJEA C=CC(=O)N(Cc1c(C)cc(C#N)cc1C)Cc1c(F)cccc1Cl 1875386103 JBDMXIZGZFEQBO-UHFFFAOYSA-N 356.828 4.682 30 50 FJEA C=CCSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1 2820089 JDEJOLFPZILXCE-UHFFFAOYSA-N 372.291 4.975 30 50 FJEA Oc1ccccc1/C=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 4977334 MLVFFJZPTRIYLR-JLPGSUDCSA-N 366.424 4.962 30 50 FJEA N#C[C@H](c1ccc(Cl)cc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 239025445 BQDVOCMNUGYZHR-XZOQPEGZSA-N 371.871 5.756 30 50 FJEA CCS[C@H](C)C[C@@H]1CC(=O)C(/C(CC)=N/OC/C=C\Cl)=C(O)C1 43065482 SILSDTWXNBZOGF-LQRZKSEJSA-N 359.919 4.844 30 50 FJEA in-vitro CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C 257355901 DKDMFHJMQAAUII-HJSUNLOJSA-N 362.485 4.788 30 50 FJEA C=CCN(CC=C)C(=O)c1csc2nc(-c3cccc(Cl)c3)cn12 12434282 HIQIQVALQCGHQA-UHFFFAOYSA-N 357.866 4.530 30 50 FJEA CC(C)(C)c1nn(Cc2csc(-c3cccs3)n2)c(O)c1CCC#N 153475424 POISXSRXMFQVRO-UHFFFAOYSA-N 372.519 4.576 30 50 FJEA N#Cc1cccnc1SCC(=O)N1c2ccccc2CCc2ccccc21 226095231 NREYCHIGJYEPMD-UHFFFAOYSA-N 371.465 4.509 30 50 FJEA Cc1nc(C2CC2)oc1C(=O)Nc1sc2c(c1C#N)[C@H](C)[C@H](C)CC2 333904317 UIMHJUFWZDOADB-NXEZZACHSA-N 355.463 4.732 30 50 FJEA Cc1cc(C#N)cc(C)c1Cc1nc(-c2cccc(Br)c2)no1 904290116 TVKLEVGYMPYZPC-UHFFFAOYSA-N 368.234 4.578 30 50 FJEA Cc1ccccc1-c1nnc(S)n1/N=C/C(Cl)=C/c1ccccc1 6208382 MGEFWCFIEFFEHF-JABDDIKQSA-N 354.866 4.656 30 50 FJEA C/C(=C\C(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1)c1cccnc1 2325738059 NMMHVQMKTNKHQS-DTQAZKPQSA-N 355.397 4.788 30 50 FJEA O=C([C@@H]1O[C@H]1c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 4557237 WQZXKHJURSMTET-FAVSCLIXSA-N 361.279 4.675 30 50 FJEA CN(c1ccccc1)c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 12416451 VNRUDHQKAAOJJA-PGMHBOJBSA-N 354.409 4.799 30 50 FJEA C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2OC)c(O)c1 18164462 RTEYNSPYDSLPHA-UHFFFAOYSA-N 350.418 4.721 30 50 FJEA Cc1cc([C@H]2CCCN(/C(O)=N/[C@@H]3C[C@H]3c3ccc4ccccc4c3)C2)n[nH]1 328661723 AHSXYSIXLHDBMO-JAXLGGSGSA-N 374.488 4.521 30 50 FJEA COc1ccc(C/C(O)=N/[C@@H]2CCCc3cn(C4CCCC4)nc32)cc1F 329528373 UPPMNPKOBYGOAQ-GOSISDBHSA-N 371.456 4.723 30 50 FJEA N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccccc1 1110214 OOEWAFJWTGJSIP-UHFFFAOYSA-N 369.449 4.550 30 50 FJEA C=CCn1c(SCC)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1205692 KYZKGCKKDLFKOQ-LBPRGKRZSA-N 362.564 4.907 30 50 FJEA CCc1cccc2c(C(=O)C(F)(F)F)cn(Cc3ccc(C#N)cc3)c12 2838181 QGSJAEXTTVPMAL-UHFFFAOYSA-N 356.347 4.869 30 50 FJEA C(=N\N1CCN(c2ccccc2)CC1)\c1cccc(Oc2ccccc2)c1 4482725 MLSUNDNHXIOMTJ-CLCOLTQESA-N 357.457 4.635 30 50 FJEA Cc1nc2cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)ccc2[nH]1 8015455 QRQHIDRJXYUMGE-UHFFFAOYSA-N 350.184 4.796 30 50 FJEA N#Cc1cccc(Cl)c1NC(=O)Cn1c2ccccc2c2ccccc21 914431363 ZDAKKNHUWVTCRS-UHFFFAOYSA-N 359.816 4.958 30 50 FJEA in-vitro COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1O 6239576 HCHOJGSAEHNFLB-FQEVSTJZSA-N 364.445 4.623 30 50 FJEA FC(F)(F)c1ccc(C=Nn2c(S)nnc2C2CCCCC2)cc1 245241616 LABOTLKXMRLBCB-UHFFFAOYSA-N 354.401 4.516 30 50 FJEA O=C1C(=Cc2ccc(Oc3ccccc3[N+](=O)[O-])cc2)C(=O)c2ccccc21 1082674 OTJQHBZOAIEHIN-UHFFFAOYSA-N 371.348 4.850 30 50 FJEA C/N=C(/S)N1N=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1 8680951 OJTYYRRQDMDNBS-INIZCTEOSA-N 374.307 4.516 30 50 FJEA aggregator N#Cc1c(N=C(O)[C@@H]2C[C@@]23CCOc2ccccc23)sc2c1CCCC2 329739724 VADHVNRFTVWFSW-HRAATJIYSA-N 364.470 4.827 30 50 FJEA CCCCc1c(C)nc(N/N=C(\C)c2ccc(Cl)c(Cl)c2)[nH]c1=O 13548630 AJFKJSLVFHBGLG-LSHDLFTRSA-N 367.280 4.564 30 50 FJEA Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1 636703 HQKLNEMGKMIGNP-UHFFFAOYSA-N 359.337 4.626 30 50 FJEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccnc4ccccc24)CC(=O)O3)C1=O 217891146 FGENQVWOGUHUMB-INIZCTEOSA-N 371.392 4.545 30 50 FJEA biogenic O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc(F)cc2)cc1 4837285 CSPGKBBHZHPGNM-STZFKDTASA-N 373.383 4.749 30 50 FJEA CN(C)c1ccnc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N 36382158 WGXSEWVLBFHYST-UHFFFAOYSA-N 374.288 4.800 30 50 FJEA N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NCc1ccc(F)c(F)c1 227155034 GNZDDTUZVLOREV-LSDHHAIUSA-N 351.356 4.708 30 50 FJEA N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 3986698 BKUIZWILNWHFHD-UHFFFAOYSA-N 364.408 4.663 30 50 FJEA in-vivo COc1ccc2cc([C@H](C)C(O)=Nc3ccc4nc(C)nn4c3)ccc2c1 328597076 DGDCTVLMHMKDDQ-ZDUSSCGKSA-N 360.417 4.591 30 50 FJEA CCOC(=O)SC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)S1 4953715 QNCCYDVNEMYVGT-POHAHGRESA-N 362.259 4.853 30 50 FJEA Cc1nc2ccccc2n1C1CCN(/C(O)=N/[C@@H]2CC23CCCCC3)CC1 329957567 MAMVYRPHLZXJGC-HXUWFJFHSA-N 366.509 4.618 30 50 FJEA N#Cc1ccc(-c2c(-c3ccccc3)ncn2CCNc2cccnc2)cc1 65526291 XUXBGRKUSAELAG-UHFFFAOYSA-N 365.440 4.596 30 50 FJEA N/C(=N\OC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1 4318541 XRFDZKJRFNOXPU-UHFFFAOYSA-N 361.426 4.746 30 50 FJEA C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccc2ccccc2c1 19833650 DMMLDILUVGUVPG-LKUDQCMESA-N 357.501 4.690 30 50 FJEA FC(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 95681649 CBEFDCMSEZEGCX-UHFFFAOYSA-N 371.043 4.754 30 50 FJEA in-vitro N#Cc1ccc(Cn2cc(C(=O)COc3ccccc3)c3ccccc32)cc1 4711766 NABLQGFFLIICIQ-UHFFFAOYSA-N 366.420 4.823 30 50 FJEA N#Cc1c(NC(=O)C(F)(F)F)oc(-c2ccccc2)c1-c1ccccc1 828341 XRTJLYPXUOTKBJ-UHFFFAOYSA-N 356.303 4.986 30 50 FJEA Cc1ccc(OC(=O)c2ccco2)c(C(=O)/C=C/c2ccc(F)cc2)c1 4279032 VDVMCRNMDWUJHR-JXMROGBWSA-N 350.345 4.842 30 50 FJEA N#CC1CC2(C1)CC(C(=O)N1CCc3sccc3[C@@H]1c1ccccc1)C2 2325735162 RMIAEQXEHITXMI-MWWOZIPHSA-N 362.498 4.552 30 50 FJEA O=C1CCCC2=C1[C@H](c1c[nH]c3ccccc13)n1c(nc3ccccc31)N2 4386171 XPUBZCKPEJZZMY-NRFANRHFSA-N 354.413 4.540 30 50 FJEA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(F)c2)cc1 5669438 YYAQSRSSLOAAJF-CIAFOILYSA-N 354.454 4.926 30 50 FJEA C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)C1=CC=C2C1=CC(=O)OC1 257372753 WSWBLRYWYTUKKN-OYRDRUFDSA-N 367.489 4.799 30 50 FJEA C#CCCC1(CCC(=O)NC2(c3cccc(C(F)(F)F)c3)CCC2)N=N1 952883207 XVFMKFPJLCLMOZ-UHFFFAOYSA-N 363.383 4.557 30 50 FJEA COCc1cccc(CNc2oc(-c3ccc(Cl)cc3)nc2C#N)c1 2050024875 FRKUTCPAFMUFDD-UHFFFAOYSA-N 353.809 4.625 30 50 FJEA O=C(/C=C/Nc1cccc2cccnc12)c1ccc(Br)cc1 899165 IVSDXYHYWSIJAG-ZRDIBKRKSA-N 353.219 4.806 30 50 FJEA CCN(CC)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1 2339808 QNKQUFCBTREIGL-XSFVSMFZSA-N 357.527 4.717 30 50 FJEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1)c1ccc(F)cc1 5595999 CVIVCCKWIYIMKB-HXUWFJFHSA-N 373.383 4.609 30 50 FJEA CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1 43173974 HLKYSQGBIIIQJN-UHFFFAOYSA-N 353.425 4.792 30 50 FJEA CCN(/C=C1/C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O)CC 257349694 QIWHTHRIASTAHD-VVRWFIRCSA-N 371.565 4.715 30 50 FJEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)C)cc2)c1 5836357 YZRMITMJRLCFIA-UDWIEESQSA-N 352.463 4.622 30 50 FJEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(F)cc1)c1ccccc1 9329833 INNSFJBZIBQZLU-FQEVSTJZSA-N 373.383 4.609 30 50 FJEA CC[C@@H](C)Cc1nc(N)c(C#N)c(-c2cccc(Br)c2)c1C 19812176 WOCXWJTXQIRFKJ-LLVKDONJSA-N 358.283 4.862 30 50 FJEA N#Cc1cc2c(nc1SCc1ccc(Br)cc1)CCCC2 851162 PPZWDDPREYSULJ-UHFFFAOYSA-N 359.292 4.887 30 50 FJEA O=C(O/N=C(/c1ccccc1)c1ccncc1)c1ccc(Cl)cc1Cl 2839319 HYQCGMQYLCLNGC-NKFKGCMQSA-N 371.223 4.998 30 50 FJEA Brc1cc(/C=N/Nc2ccccc2)c(Br)s1 4088549 CXRZFZMJOCZRAM-VGOFMYFVSA-N 360.074 4.719 30 50 FJEA C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccc(OC)cc1 4154650 NQHCYDZOEATWIE-HZHRSRAPSA-N 358.445 4.635 30 50 FJEA C=CCCC(=O)N1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1 15064018 YTPWZIMMLBPJRY-UHFFFAOYSA-N 358.441 4.860 30 50 FJEA Cc1ccc(S(=O)(=O)/C=C(/C#Cc2ccccc2)c2ccccc2)cc1 4798124 QLZRZUAIPHKCHK-PYCFMQQDSA-N 358.462 4.862 30 50 FJEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Br)cc1 5647219 QWWYZQPGCNKZMM-VCHYOVAHSA-N 373.279 4.561 30 50 FJEA Cc1ccc(C(=O)C[n+]2ccc(-c3ccc(-c4ccccc4)cc3)nc2)cc1 6273007 ANRXHSORFGVIIY-UHFFFAOYSA-N 365.456 4.894 30 50 FJEA CCc1ccc(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)cc1 1079187 HQYGANDHDHHNDM-UHFFFAOYSA-N 365.396 4.519 30 50 FJEA COc1ccc([N+](=O)[O-])cc1N/C=C\C(=O)c1ccc(Cl)c(Cl)c1 4706914 WBOSLIDNCSVGSN-SREVYHEPSA-N 367.188 4.719 30 50 FJEA O=C(/C=C/c1ccc(OC(=O)c2cccnc2)cc1)c1ccc(Cl)cc1 5101895 XQFGCDYPKCTIHB-LFYBBSHMSA-N 363.800 4.850 30 50 FJEA C[C@H](Sc1ccnc2cc(Cl)ccc12)/C(O)=N/[C@]1(C)CCO[C@H]1C 329508068 AWNYNDPQGPXGIJ-OAVHHTNSSA-N 364.898 4.893 30 50 FJEA Cc1c(C(=O)/C=C/c2ccc(Br)cc2)c2cc(O)ccc2n1C 4006891 AAMPJNVPNXCQOO-BJMVGYQFSA-N 370.246 4.851 30 50 FJEA Clc1ccc(/C=N/Nc2ncnc3c2[nH]c2ccccc23)c(Cl)c1 5280420 OJKYKQQWOJRAIS-GZIVZEMBSA-N 356.216 4.864 30 50 FJEA N=C1O[C@H](c2ccccc2)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1 19834394 FJAMSOBELZNVFN-RHAOWQHZSA-N 369.428 4.671 30 50 FJEA N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1Sc1ccc(Cl)cc1 1857800415 AUWQZRSMGLZQHN-UHFFFAOYSA-N 357.778 4.926 30 50 FJEA Fc1ccc(NC(=S)N/N=C/c2cccc(Oc3ccccc3)c2)cc1 2506510 PXKXSUDGSVPXMS-HYARGMPZSA-N 365.433 4.939 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1ccccc1)OCCO3 4800795 LDOLPGNWJAWNLV-OAQYLSRUSA-N 361.441 4.658 30 50 FJEA C=CCOc1c(Cl)cc(CN[C@@H](CC)c2ccnn2C)cc1Cl 55307605 OSOSPPIHZCWHPX-HNNXBMFYSA-N 354.281 4.533 30 50 FJEA COc1ccc([C@@H]2CC(=O)C=C(NCCc3c(C)[nH]c4ccccc34)C2)cc1 100138306 VBYWHEGXEKCWIQ-SFHVURJKSA-N 374.484 4.648 30 50 FJEA Cc1nc(-c2ccc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)cc2)c(C#N)c(C)c1C 584900911 USYPGPOFYIHYDA-OYRHEFFESA-N 371.484 4.584 30 50 FJEA C[C@@H]1CC(=O)C=C(Nc2ccc(NC(=S)Nc3ccccc3)cc2)C1 5211716 DUMRUGNWBOXZKT-AWEZNQCLSA-N 351.475 4.790 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@H]1c1cccs1 252486425 HLDBHDBDJVXUNV-FXAWDEMLSA-N 354.471 4.630 30 50 FJEA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(C#N)cc1 634771 VELZNEVASMABNI-UHFFFAOYSA-N 355.756 4.567 30 50 FJEA CN1[C@@H](c2ccccc2)CC(O)(C#Cc2ccccc2)C[C@@H]1c1ccccc1 55459290 NASUIEJNHAJFHJ-JWQCQUIFSA-N 367.492 4.977 30 50 FJEA C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2Cc2ccccn2)c1C 65372073 LDTUCSWEPSZXNY-UHFFFAOYSA-N 369.472 4.660 30 50 FJEA N#CCCC[C@@H](NC(=O)CCc1cccc2cnccc12)c1ccccc1 2325791684 OORXKUCQEGYDQT-JOCHJYFZSA-N 357.457 4.719 30 50 FJEA CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(CC)c3C)S2)cc1 5576317 LMLDBVKYUOTHTG-PDGQHHTCSA-N 353.491 4.579 30 50 FJEA C[C@H]1C[C@H]1c1ccc(C(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)o1 252535742 GSTFTVWBLULKBA-MRESUBBGSA-N 352.478 4.728 30 50 FJEA CCn1ccc(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3)o2)n1 6637306 JRNFFQWIWHIMLQ-CMDGGOBGSA-N 356.809 4.625 30 50 FJEA Cc1ccc(-c2nnc(S)n2N=Cc2ccc(C(C)(C)C)cc2)cc1 244831547 UFUOJVFTXJKIBM-UHFFFAOYSA-N 350.491 4.722 30 50 FJEA CCOC(=O)c1ccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)cc1 5564718 DQEOFDKQVSVJHF-KTKRTIGZSA-N 364.228 4.979 30 50 FJEA C[C@]12CC[C@H]3[C@H](CC[C@H]4CC(=NO)CC[C@@]43C)C1=CC=C2C1=CC(=O)OC1 253534027 WSWBLRYWYTUKKN-URJOCYJQSA-N 367.489 4.799 30 50 FJEA biogenic Cc1ccc(-c2cs/c(=N/N=C/c3ccc(Br)cc3)[nH]2)cc1 4199193 FWQGGZRVTYJRCN-VXLYETTFSA-N 372.291 4.749 30 50 FJEA Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1 5446339 IKHJYKUDRFNZOL-NRFANRHFSA-N 369.420 4.778 30 50 FJEA CCCCOc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 20638709 GOVOVYYHLVKGMS-UHFFFAOYSA-N 365.473 4.567 30 50 FJEA CCC/C(=N\N=c1\[nH]c(-c2ccc(OC)cc2)cs1)c1ccccc1 35653454 INYBHPQDMRUCMI-RELWKKBWSA-N 351.475 4.857 30 50 FJEA Cc1ccncc1/C=C/C(=O)Nc1ccc(Oc2ccc(CC#N)cc2)cc1 2325732478 MURBYTMJTVGKSV-NYYWCZLTSA-N 369.424 4.900 30 50 FJEA O=C1C(=CNc2cccc(OCc3ccccc3)c2)C(=O)c2ccccc21 2561928 XOIXFNDABOAYOI-UHFFFAOYSA-N 355.393 4.641 30 50 FJEA C=CCc1ccc(OCCCCOc2ccc(C)cc2[N+](=O)[O-])c(OC)c1 2987091 VFNJDOBYNXWAEX-UHFFFAOYSA-N 371.433 4.878 30 50 FJEA CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 5103520 GDFBUXBQJKLOIE-NRFANRHFSA-N 350.418 4.587 30 50 FJEA CC1(C)C[C@@]2(C[C@@H]2/C(O)=N/CC2(c3ccccn3)CC2)c2ccccc2O1 328604005 IBUFIZYZNRYWLU-HXOBKFHXSA-N 362.473 4.589 30 50 FJEA Cc1c(C#N)sc2nc(-c3ccccc3)nc(NC(=O)c3ccccc3)c12 1180478 BRGHUIWAIQMORH-UHFFFAOYSA-N 370.437 4.791 30 50 FJEA C=C1C[C@@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CCC(=O)CCCCC 64857706 CIGRLDHIXLOIRP-XUVXKRRUSA-N 352.515 4.894 30 50 FJEA in-vitro CC(C)c1noc([C@H]2CCCN2Cc2ccc(-c3ccccc3C#N)o2)n1 77486861 BOXRRNOPEDUQJI-GOSISDBHSA-N 362.433 4.662 30 50 FJEA C#CCCC1(CCC(=O)Nc2cc(Cl)ccc2N2CCCCC2)N=N1 952881141 KMWBLDREXNCXKK-UHFFFAOYSA-N 358.873 4.625 30 50 FJEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)cc1 1473683 JRQYJPYPGWICEA-CIAFOILYSA-N 360.442 4.657 30 50 FJEA C[C@H](C/N=C(/O)Nc1ncc(C2CCCCC2)s1)c1nccs1 329784217 PCXCMGYPNRULLQ-LLVKDONJSA-N 350.513 4.777 30 50 FJEA N#Cc1sc(NC(=O)CCCOc2cccc3ccccc23)nc1Cl 253430471 LPCICIQOSZMGCB-UHFFFAOYSA-N 371.849 4.619 30 50 FJEA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC=C4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 257347653 OLSBKXRYHRHMMU-MTKZTUAHSA-N 356.506 4.862 30 50 FJEA COc1cc(Br)cc(/C=N\c2cccc(C(F)(F)F)c2)c1O 100296829 ABXMVSRKEJYYIC-ZBKNUEDVSA-N 374.156 4.933 30 50 FJEA N#Cc1ccccc1N1CCC(NC(=O)Nc2ccc(C3CCC3)cc2)CC1 1476500093 WWJMRHVNLZHIOF-UHFFFAOYSA-N 374.488 4.616 30 50 FJEA Cc1sc(NC(=O)c2ccnn2C)c(C#N)c1-c1ccc(C(C)C)cc1 1002817 GNWHGKCBJBHVNU-UHFFFAOYSA-N 364.474 4.704 30 50 FJEA CCN(CC)c1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 2340387 OUWFETMFQLWZEO-KGENOOAVSA-N 365.506 4.645 30 50 FJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1 19790712 HNIZAJYNHIDENT-OAQYLSRUSA-N 365.473 4.530 30 50 FJEA CCN(/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O)CC 254096237 QIWHTHRIASTAHD-FSLIOBIWSA-N 371.565 4.715 30 50 FJEA Cc1nc(C2CC2)oc1C(=O)Nc1sc2c(c1C#N)[C@@H](C)[C@H](C)CC2 333904324 UIMHJUFWZDOADB-ZJUUUORDSA-N 355.463 4.732 30 50 FJEA C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCC3 1828891 KRHUCSZUCMAPSL-UHFFFAOYSA-N 354.500 4.522 30 50 FJEA CCc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1 19772960 HCOARJZEIVOKOX-XIEYBQDHSA-N 357.501 4.554 30 50 FJEA CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccccc23)CC(C)(C)CC1=O 100139590 CGTDXHHHSJOECM-UHFFFAOYSA-N 366.505 4.621 30 50 FJEA O/C(C[C@@H](c1ccccc1)C(F)(F)F)=N/CCOc1cncc(Cl)c1 328589957 OCXRXDVJUGRHBE-HNNXBMFYSA-N 372.774 4.807 30 50 FJEA Cc1cc(-c2noc(C3CC4(CC(C#N)C4)C3)n2)ccc1Br 2325735964 LETCDMXQRVRFDI-UHFFFAOYSA-N 358.239 4.605 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc([N+](=O)[O-])cc1 753170 UGGUUWQHYLAINX-FQEVSTJZSA-N 363.417 4.817 30 50 FJEA Cc1ccccc1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S 8321098 MTOYMGFDONJQDO-VCHYOVAHSA-N 373.279 4.561 30 50 FJEA CCCC(NCCc1c(C)[nH]c2ccccc12)=C1C(=O)CC(C)(C)CC1=O 100146916 SCTGTJKNYAIENL-UHFFFAOYSA-N 366.505 4.621 30 50 FJEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc(NC(=O)c2ccco2)c(C)c1 209863400 RTBNDIDZNKVVOE-WMZOPIPTSA-N 364.445 4.576 30 50 FJEA COC(=O)c1cc(C#N)c(Oc2cc(Cl)c(Cl)cc2Cl)nc1C 1382970 BWRMUDWUGAKHGJ-UHFFFAOYSA-N 371.607 4.801 30 50 FJEA C=CCSc1nnc2c(n1)O[C@H](c1ccccc1C)Nc1ccccc1-2 2882505 BKGSEDRKLIMTQQ-GOSISDBHSA-N 362.458 4.628 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1cccs1 100563876 OUAGFBJNDYEIMS-RTBURBONSA-N 361.466 4.790 30 50 FJEA C[C@H](NC(=O)c1ccc2noc(-c3ccccc3)c2c1)c1cccc(C#N)c1 2325748764 FRYKDIYDWBILAX-HNNXBMFYSA-N 367.408 4.857 30 50 FJEA Cc1ccc2nc(-c3ccc(C(=O)N4CCC[C@H](C#N)C4)cc3)cc(C)c2c1 534579708 WUSOWQQXKNBALL-GOSISDBHSA-N 369.468 4.894 30 50 FJEA N#Cc1nc(Cc2ccccc2)oc1N1CCC(Cc2ccccc2)CC1 1050058 LXEMPRNXHOVTQT-UHFFFAOYSA-N 357.457 4.596 30 50 FJEA C=CCc1cccc(/C=N/N=C2c3ccccc3Cc3ccccc32)c1O 2895795 TVEQRWXWGBODGT-PCLIKHOPSA-N 352.437 4.896 30 50 FJEA CCSC1=N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1 4755290 VYSPHADEYKHZOS-XFXZXTDPSA-N 360.416 4.578 30 50 FJEA aggregator O/C(=N/[C@H]1CCCc2sc(Cl)cc21)c1cc2c(nc1O)CCCC2 329258166 FFQGNGBBMJBRGG-AWEZNQCLSA-N 362.882 4.763 30 50 FJEA C=CCn1c(SCc2ccc(C)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 1136949 VVNFJGDCMPZHBB-UHFFFAOYSA-N 366.446 4.640 30 50 FJEA CCn1nccc1C(=O)/C=C/c1ccc(COc2ccc(Cl)cc2)o1 6490107 ZDFRQCJIQWGKMF-MDZDMXLPSA-N 356.809 4.625 30 50 FJEA O=C1O[C@H](C/C(=N\Nc2ccccc2)c2ccccc2)C(Cl)=C1Cl 25585418 QVARNPVPLYPSMO-QQHUYRGFSA-N 361.228 4.508 30 50 FJEA Cc1cc(/C=N/n2c(S)nnc2CCC2CCCCC2)c(C)n1C1CC1 2325717381 WROVHDIFJYWWBB-FYJGNVAPSA-N 371.554 4.715 30 50 FJEA CC(C)C[C@@H]1CC(=O)C=C(Nc2ccccc2I)C1 33808219 BVYJPDJMXXUESC-LBPRGKRZSA-N 369.246 4.612 30 50 FJEA CCOC(=O)c1ccc2c(c1)N(CC)/C(=C\C=Nc1ccccc1)N2CC 254733890 LNCXUZHUVRPLPZ-WLSKBJGFSA-N 363.461 4.773 30 50 FJEA COc1ccc(C/C(O)=N/[C@H]2CCCc3cn(C4CCCC4)nc32)cc1F 329528374 UPPMNPKOBYGOAQ-SFHVURJKSA-N 371.456 4.723 30 50 FJEA COc1ccc(OC)c(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)c1 2325809635 RNWDLKDMUWUSIP-FPLPWBNLSA-N 352.217 4.819 30 50 FJEA N#Cc1c(NC(=O)c2cc(F)c(F)cc2Cl)sc2c1CCCC2 996032 MKQASWFJVSPUHR-UHFFFAOYSA-N 352.793 4.682 30 50 FJEA CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO 32840904 RZRNAYUHWVFMIP-SQUSKLHYSA-N 356.547 4.920 30 50 FJEA biogenic,in-vivo N#CC1CCN(C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1 426410422 DBGKARGOSFMFRJ-UHFFFAOYSA-N 358.363 4.748 30 50 FJEA CCOc1ccc(/C=C2\S/C(=N\c3cccc(C)c3C)NC2=O)cc1 5551660 AZUXGFILRXRUEM-PDGQHHTCSA-N 352.459 4.594 30 50 FJEA C=CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC1=S 13573977 MWSOPXJIDNIQGP-XNTDXEJSSA-N 361.875 4.987 30 50 FJEA O=C1CC(c2ccco2)CC(=O)C1=CNc1ccccc1-c1ccccc1 867352 ADYXMVASDKFVMG-UHFFFAOYSA-N 357.409 4.958 30 50 FJEA N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1cccc2ccccc12 5013887 IVKMXZMFDPLZRJ-UHFFFAOYSA-N 373.239 4.818 30 50 FJEA CC(C)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 19773202 QWZNSZNNNXAQAG-HZHRSRAPSA-N 355.913 4.615 30 50 FJEA COc1ccc(N/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1 100364535 IJAWDUQZICHAMQ-OUKQBFOZSA-N 350.443 4.936 30 50 FJEA C#CCCCCC(=O)O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 776304916 ZSOOQHUNWUQQNI-QGZVFWFLSA-N 365.260 4.668 30 50 FJEA Cc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1 4092151 MPAIPRXBGMUTJK-LFVJCYFKSA-N 352.441 4.975 30 50 FJEA CC(C)(C)C1CCC(C#N)(/N=C(/O)c2cccc([C@H]3CCOC3)c2)CC1 329947427 JZNLTOLQNQKIND-PGFLUOATSA-N 354.494 4.994 30 50 FJEA Cc1cc([C@H](N/C(O)=N/[C@@H]2CCOC3(CCCC3)C2)C2CC2)ccc1F 328807247 CSVJZOGNFKDUBU-IEBWSBKVSA-N 360.473 4.581 30 50 FJEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(F)(F)F)cc2)cc1 2335208 MZDHJNQUBNRBSS-UFFVCSGVSA-N 362.380 4.817 30 50 FJEA O=C1C(Cl)=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)c2ccccc21 2544794 JHJDXLBYGGJKGS-UHFFFAOYSA-N 367.710 4.527 30 50 FJEA N#Cc1c(-c2ccccc2C(F)(F)F)cc(-c2ccc(F)cc2)[nH]c1=O 4024976 OSWVIFMGLQPIGZ-UHFFFAOYSA-N 358.294 4.738 30 50 FJEA Cc1ccc(/C(=N/S(=O)(=O)c2ccccc2)Nc2ccccc2C)cc1 4998546 UFWHJSVMBLPUJB-UHFFFAOYSA-N 364.470 4.551 30 50 FJEA Fc1ccc(-c2nnc(S)n2/N=C/c2ccc(Cl)cc2Cl)cc1 6225565 HICPKKAECHHRNP-UFWORHAWSA-N 367.236 4.562 30 50 FJEA O=C(Nc1ccc(Cl)cc1)O/N=C\c1ccc(Br)cc1 4997005 IOCAMIITEFOELM-MFOYZWKCSA-N 353.603 4.685 30 50 FJEA CC(C)(C)c1ccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)cc1 238937387 UZZFQTRSDCSHAA-UHFFFAOYSA-N 355.913 4.794 30 50 FJEA O=C1CCCC2=C1C(c1ccc(-c3ccccc3)o1)C1=C(CCCC1=O)N2 636818 RYIYFOVGRLYGRZ-UHFFFAOYSA-N 359.425 4.648 30 50 FJEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccccc1Cl 7720316 OGQGWUYEYQZMHR-UHFFFAOYSA-N 367.836 4.527 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccc(Cl)cc1 170618200 JBNULGJUOZUOFN-CTNGQTDRSA-N 368.860 4.968 30 50 FJEA COc1ccc(Nc2oc(COc3ccc(Cl)cc3)nc2C#N)cc1 1110023 WIZAGNRJHPFDRC-UHFFFAOYSA-N 355.781 4.531 30 50 FJEA CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@@]12C 257355900 DKDMFHJMQAAUII-AVLWIFIBSA-N 362.485 4.788 30 50 FJEA OC(=Nc1ccnc(Br)c1)N1CCCCC[C@@H]1c1ccco1 328596099 SEAUZOKZYJUEGJ-CYBMUJFWSA-N 364.243 4.600 30 50 FJEA O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccc3ncccc3c12 754933 IBKXTSIQPHIRLC-JOCHJYFZSA-N 371.396 4.816 30 50 FJEA O=C1/C(=C\c2cc3c(cc2Br)OCO3)Sc2ccccc21 16524254 PMDHYZFHEBEDHH-GIDUJCDVSA-N 361.216 4.507 30 50 FJEA O=C(Nc1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F 2379745 WGNKYUWDFZMCGQ-UHFFFAOYSA-N 358.040 4.765 30 50 FJEA Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccc(O)cc1 4184908 DQLBNARNUWUTQB-OAQYLSRUSA-N 356.425 4.813 30 50 FJEA O=C(O)c1cccc(/N=C/c2ccc(/C=N/c3cccc(C(=O)O)c3)cc2)c1 4754228 JAZTUPYMICDXGO-RNIAWFEPSA-N 372.380 4.584 30 50 FJEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2ccccc2-c2cccc(C)c2)C1 91587117 RMXIVPHYFDJIDN-HSZRJFAPSA-N 363.457 4.545 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1cccs1 100563878 OUAGFBJNDYEIMS-MOPGFXCFSA-N 361.466 4.790 30 50 FJEA CC1(C)OB(c2ccc(C3Nc4cccc5cccc(c45)N3)cc2)OC1(C)C 169975159 MLPBPXZGDAAUKD-UHFFFAOYSA-N 372.277 4.675 30 50 FJEA in-vitro C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253501046 VTOJZJIYMOTHNF-FAZHRNDASA-N 358.522 4.798 30 50 FJEA OC(=Nc1ccc(OC2CCCC2)c(F)c1)c1coc(C2CCOCC2)n1 328827960 TZGUCIBOIJHMLU-UHFFFAOYSA-N 374.412 4.665 30 50 FJEA O=C(O/N=C/c1ccc(Cl)cc1Cl)c1cccc(Br)c1 2749006 YZAZAWFHFKPYJS-QGMBQPNBSA-N 373.033 4.947 30 50 FJEA CCOc1ccc(OCC)c(-c2c(C#N)c(N)nc3c2CCCCCC3)c1 19732998 RBPDOQHZVUFOMY-UHFFFAOYSA-N 365.477 4.659 30 50 FJEA N#Cc1ccc(-c2c(-c3ccccc3)ncn2C[C@H](O)c2ccccc2)cc1 65399313 BGRUOFPZRFCUQP-QFIPXVFZSA-N 365.436 4.822 30 50 FJEA C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=NO)CC[C@]34C)C1=CC=C2C1=CC(=O)OC1 253534023 WSWBLRYWYTUKKN-ITQVQSSISA-N 367.489 4.799 30 50 FJEA biogenic N#Cc1c(NC(=O)c2ccccc2)sc(N)c1-c1ccc(Cl)cc1 1125830 RNCLJXUJXNBAGN-UHFFFAOYSA-N 353.834 4.775 30 50 FJEA O=C(Nc1ccc(Cl)cc1)O/N=C(\c1ccccc1)c1ccncc1 4997051 MDMRTAIUIVEINI-PTGBLXJZSA-N 351.793 4.736 30 50 FJEA CCC(=O)Nc1ccc(-c2csc(-c3ccnc(N=C(C)O)c3)n2)cc1 328593661 UYFGNPTWKWPNNQ-UHFFFAOYSA-N 366.446 4.829 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(/C=C/c2cccs2)C[C@@H]1c1ccccc1 4906911 ZSFDHOKGKCVVCB-FKDVYQRFSA-N 352.455 4.624 30 50 FJEA Cc1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C#N)c1C 4423333 ICLZUKFVNOPVKY-UHFFFAOYSA-N 355.246 4.561 30 50 FJEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Br)c1 6055709 YCSAQGSRHBTCFZ-VCHYOVAHSA-N 373.279 4.561 30 50 FJEA Cc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1 6819518 WITPDUBSAQNPLP-WBVHZDCISA-N 365.860 4.653 30 50 FJEA O=C(Nc1cc(Cl)cc(Cl)c1)O[C@@H]1C[C@H]2CC[C@H]1[C@@H]1C[C@@H]3O[C@@H]3[C@H]12 254568464 GNZAXJFAMVXBKI-BKYAVJDJSA-N 368.260 4.744 30 50 FJEA COc1ccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 4706879 BJVGVECWKSMDFB-SREVYHEPSA-N 367.188 4.719 30 50 FJEA Cc1cccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1 4790240 JWJLQQNYFHCNIQ-YBFXNURJSA-N 366.333 4.517 30 50 FJEA C#CCN(Cc1nc(-c2ccccc2OCC)oc1C)C1CCCCC1 20202267 BZBGYPRQLVLNLL-UHFFFAOYSA-N 352.478 4.817 30 50 FJEA COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1 84709128 GZUOKKIDYHPTAZ-YRNVUSSQSA-N 350.414 4.784 30 50 FJEA C[C@@H]1C[C@H]1C(=O)/N=C1\c2ccccc2CN1c1cccc(C(F)(F)F)c1 135857661 KQWZOGSDOXVTDB-JXUWPXTESA-N 358.363 4.655 30 50 FJEA CCOc1ccc(CN2CCC(C#N)(c3ccccc3)CC2)cc1Cl 823383210 DPHZERBWHBVOMD-UHFFFAOYSA-N 354.881 4.796 30 50 FJEA Cc1[nH]c(=S)c(C#N)c(-c2cccs2)c1C(=O)Nc1ccccc1 1234789 ULNNAXLISDPIFF-UHFFFAOYSA-N 351.456 4.905 30 50 FJEA C=CCCc1ccccc1NC(=O)CCCOc1cccc(C(C)=O)c1 225712955 WGSLKSOIDBPFPR-UHFFFAOYSA-N 351.446 4.806 30 50 FJEA Cc1ccccc1[C@@H]1C(O)=NCCN1CC(O)=Nc1sc(C)c(C)c1C 329515195 MFUCXETYOXEKNR-GOSISDBHSA-N 371.506 4.583 30 50 FJEA Cc1cccc(OCC(=O)Nc2ccc(/C=C/C(=O)c3ccco3)cc2)c1 4865344 SJHRVCPDIJSSDJ-FMIVXFBMSA-N 361.397 4.502 30 50 FJEA N#Cc1c(-c2ccc(Nc3ccccc3)cc2)nn(-c2ccccc2)c1N 1197136 BJGZTNFPLGOVLP-UHFFFAOYSA-N 351.413 4.737 30 50 FJEA COc1ccc(C(=O)Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1 4118218 JUJXHFOWGIBQHG-CXUHLZMHSA-N 358.393 4.811 30 50 FJEA Cc1ccc2c(c1)N[C@@H](c1cccc(O)c1O)C1=C(CC(C)(C)CC1=O)N2 5364107 LFCMRYTUEIVSLE-FQEVSTJZSA-N 364.445 4.628 30 50 FJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 18155917 SVOJFANTODOCIC-OAQYLSRUSA-N 366.848 4.867 30 50 FJEA CCS[C@H](C)C[C@H]1CC(=O)C(C(CC)=NOC/C=C/Cl)=C(O)C1 254289948 SILSDTWXNBZOGF-VIIHFURLSA-N 359.919 4.844 30 50 FJEA N#Cc1ccc(-c2ccccc2)n(Cc2c(Cl)cccc2Cl)c1=O 1402913 BJMYCHMDQIXXCH-UHFFFAOYSA-N 355.224 4.742 30 50 FJEA C=C(C)COc1cccc(/C=C2\N=C(c3ccccc3Cl)OC2=O)c1 1192361 WXFPLHHLKWNOMO-WQRHYEAKSA-N 353.805 4.639 30 50 FJEA Cc1cc(C(=O)/C=C\c2ccc(COc3ccc(Cl)c(C)c3)o2)n(C)n1 6527801 MWOOLYKBZNUNGR-CLFYSBASSA-N 370.836 4.758 30 50 FJEA Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1 6819539 VRRZXNZPRYEHFE-DOTOQJQBSA-N 365.860 4.653 30 50 FJEA C[C@@H](Cc1ccccc1)/C(O)=N/CCc1nc(-c2ccc(Cl)cc2)n[nH]1 328591578 UQLQOMBXSJROLE-AWEZNQCLSA-N 368.868 4.503 30 50 FJEA COc1ccc([C@H]2C[C@H]2c2nc(C#N)c(NCCc3cccs3)o2)cc1 1857799158 PIMQTJSRKASKSA-IAGOWNOFSA-N 365.458 4.542 30 50 FJEA Cc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(C)s3)C2=O)s1 15015704 KOGAXLDJQDVRLV-QBZWNVLOSA-N 364.542 4.662 30 50 FJEA C#CCOc1c(Cl)cc(CNc2cccc([N+](=O)[O-])c2)cc1Cl 408557871 PDPIYTBPCGREMF-UHFFFAOYSA-N 351.189 4.526 30 50 FJEA CCCCSc1nnc(C(F)F)n1/N=C/c1c(F)cccc1Cl 13961060 IOGJQDUCFHUJKX-UFWORHAWSA-N 362.808 4.783 30 50 FJEA CCn1cc(/C=N/c2sccc2C(=O)Nc2ccc(Cl)cc2)cn1 6490297 CBASPPNDKOEAIV-DJKKODMXSA-N 358.854 4.621 30 50 FJEA CC1(C)OB(c2ccc(-c3ccc(Br)s3)s2)OC1(C)C 169969421 DMYHZCIVESITOD-UHFFFAOYSA-N 371.130 4.538 30 50 FJEA in-vitro CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)/C=C/C(=O)O)c2C#N)cc1 2773541 RWEGWIMSGRLMHG-VMPCVLLUSA-N 368.458 4.688 30 50 FJEA Fc1ccc(-c2cc(-c3ccccc3)nc(N/N=C\c3ccco3)n2)cc1 4977412 VXJXGVMQJMQCHJ-UCQKPKSFSA-N 358.376 4.989 30 50 FJEA N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N 19853612 YUNGBPRGYRJJMY-UHFFFAOYSA-N 373.890 4.760 30 50 FJEA Cc1c(C#N)c(N)nc2c3c(sc12)N=C(O)C[C@@H]3c1ccc(Cl)cc1 20150243 QMLBYZIEHLGHNP-LLVKDONJSA-N 368.849 4.836 30 50 FJEA Cc1nn(-c2ccccc2)c(C)c1-c1c(C#N)c(N)nc2c1CCCCCC2 18172578 KJXLWQOKMIHCQW-UHFFFAOYSA-N 371.488 4.664 30 50 FJEA N#Cc1c(N=C(O)[C@@H]2C[C@]23CCOc2ccccc23)sc2c1CCCC2 328830559 VADHVNRFTVWFSW-KKSFZXQISA-N 364.470 4.827 30 50 FJEA Cc1cc2c(cc1C)O[C@H](/C(O)=N/[C@H](C)c1ccc3ncsc3c1)C2 330127918 JGFRAJOCMMOOKO-ACJLOTCBSA-N 352.459 4.934 30 50 FJEA O=C(CSc1ccccc1)Nc1ccc(/C=C/C(=O)c2ccco2)cc1 4865462 JFSOFZVMRWDSJL-JLHYYAGUSA-N 363.438 4.907 30 50 FJEA O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])Nc1ccc3ncccc3c12 709333 LBYXSLYDHDZVSY-JOCHJYFZSA-N 371.396 4.816 30 50 FJEA CN1[C@H](c2ccccc2)C[C@@](O)(C#Cc2ccccc2)C[C@@H]1c1ccccc1 248130505 NASUIEJNHAJFHJ-OOSCYNTBSA-N 367.492 4.977 30 50 FJEA Cc1c(/C(O)=N/CCc2nc(C3CCCCC3)cs2)sc2nccn12 328694125 FXISSWVSCCWSGX-UHFFFAOYSA-N 374.535 4.756 30 50 FJEA C#CCN(Cc1nc(-c2ccc(OC)cc2F)oc1C)C1CCCCC1 19789777 IXGHRIYMZNJPFO-UHFFFAOYSA-N 356.441 4.566 30 50 FJEA C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccccc1C 16711340 GHVHEWNPVITEDZ-VXPUYCOJSA-N 351.431 4.852 30 50 FJEA Cc1ccc(-c2noc(C3CC4(CC(C#N)C4)C3)n2)cc1Br 2325736302 WOCFEORWFWCPDP-UHFFFAOYSA-N 358.239 4.605 30 50 FJEA Cc1ccsc1[C@@H](Cc1ccccc1)NC(=O)c1cc(C#N)oc1C 225492436 LNZJAUHFHXQBBA-GOSISDBHSA-N 350.443 4.543 30 50 FJEA Cc1cc2c(cc1C)[n+](Cc1ccc(C#N)cc1)cn2Cc1ccccc1 4542222 FXQUHWOKXUCBLC-UHFFFAOYSA-N 352.461 4.514 30 50 FJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl 100436057 SWNZLJOGBMQQQS-GOSISDBHSA-N 373.880 4.507 30 50 FJEA N#Cc1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCC2 862614 WFUGLDCODXGXMI-UHFFFAOYSA-N 358.466 4.879 30 50 FJEA N#Cc1c(N)nc2c(c1-c1ccc(Br)s1)CCCCCC2 19827380 OOFCPPIWIUZURU-UHFFFAOYSA-N 362.296 4.685 30 50 FJEA COc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1C 1136687 WXKNJPXXLFPWKG-WJDWOHSUSA-N 355.484 4.907 30 50 FJEA Cc1ccc(C(=O)C[n+]2cn(Cc3ccccc3)c3cc(C)c(C)cc32)cc1 4542279 OLHKIKLAUZYLOU-UHFFFAOYSA-N 369.488 4.785 30 50 FJEA Cc1ccc(N/C=C(/C(=O)c2ccco2)C(=O)C(F)(F)F)cc1Cl 100605116 PAAFKDORHSTSLE-FLIBITNWSA-N 357.715 4.552 30 50 FJEA Clc1ccccc1CN1CCN(N=Cc2cccc3ccccc23)CC1 252320641 IAJVUCMQBKWXSC-UHFFFAOYSA-N 363.892 4.645 30 50 FJEA CC[C@@H](C(=O)O/N=C(\N)Cc1ccc(Cl)cc1Cl)c1ccccc1 4845170 UTJMGUPADYGJMU-OAHLLOKOSA-N 365.260 4.545 30 50 FJEA Fc1cccc(Cl)c1C=Nn1c(S)nnc1-c1ccc(Cl)cc1 239165296 NVSTUVSBMISHJW-UHFFFAOYSA-N 367.236 4.562 30 50 FJEA C=C(C)COc1ccccc1/C=C1\N=C(c2ccccc2Cl)OC1=O 843982 FDJMGHIFUIKFOW-BOPFTXTBSA-N 353.805 4.639 30 50 FJEA N#Cc1ccccc1Cn1cc(C(=O)COc2ccccc2)c2ccccc21 4710894 FPVFHNRIOQRARD-UHFFFAOYSA-N 366.420 4.823 30 50 FJEA COc1cc(/C=C2\Oc3c(Cl)ccc(Cl)c3C2=O)cc(Cl)c1O 299738310 SYMUNVUPLLGHLU-SDQBBNPISA-N 371.603 4.977 30 50 FJEA S=C(N/N=C/c1cccc(Oc2ccccc2)c1)NC1CCCCC1 4229669 UQNCKEOJYZEZDY-RCCKNPSSSA-N 353.491 4.610 30 50 FJEA Cc1ccccc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl 239165106 NLHKNCZHBLGEBI-UHFFFAOYSA-N 363.273 4.731 30 50 FJEA Cc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1 1107504 VCNLKLFWQMFXRL-CAOOACKPSA-N 369.056 4.976 30 50 FJEA C=CCN1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)SC1=S 4599804 UBOCSQNBSIPXHK-GHRIWEEISA-N 353.468 4.866 30 50 FJEA O=C(Nc1ccc(Cl)cc1)O/N=C(\c1ccccc1)c1ccccn1 5007759 NSYYPXJWGBACLR-PTGBLXJZSA-N 351.793 4.736 30 50 FJEA COc1ccc(/C(C)=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 5910314 HWGXBFMRTRMJSZ-UDWIEESQSA-N 368.418 4.563 30 50 FJEA Oc1c(Br)cc(Br)cc1/C=N/c1ccc(F)cc1 100237857 QUZHQTXSURKZSX-REZTVBANSA-N 373.019 4.807 30 50 FJEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc(F)c(Cl)c2)CC(=O)O3)C1=O 217742852 JMDMDBLGBBLHOS-LBPRGKRZSA-N 372.779 4.789 30 50 FJEA biogenic Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1[C@H](c2ccccc2)C1(C#N)C#N 6187499 BDYYPLPCRMSQLT-ZWKOTPCHSA-N 369.449 4.748 30 50 FJEA CCC(=O)Nc1ccc2nc(SCc3ccccc3C#N)sc2c1 796522 KEZIMDCZWKWXSZ-UHFFFAOYSA-N 353.472 4.809 30 50 FJEA N#Cc1ccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1 4834324 WSFBGVSAKWWCAJ-UHFFFAOYSA-N 355.608 4.536 30 50 FJEA CC(/C=N/n1c(S)nnc1-c1cccc(OC(C)C)c1)=C\c1ccco1 5690091 FBGJVZIUHPBBDQ-LRTDHGKOSA-N 368.462 4.551 30 50 FJEA COC(=O)c1scc(C)c1N/N=C(\C)c1ccc(OC(F)(F)F)cc1 4587176 PCXXGXBLIOGOBL-KEBDBYFISA-N 372.368 4.578 30 50 FJEA Cc1ccc([C@@]23C[C@@H]2CN(C(=O)Nc2ccc(CC#N)cc2Cl)C3)cc1 2325781579 KOJVHGQZDNIALH-UTKZUKDTSA-N 365.864 4.520 30 50 FJEA C=CCOc1ccc(CNc2ccc(N3CCCCC3)cc2)cc1OC 5042111 IPRVYCASRQEMGW-UHFFFAOYSA-N 352.478 4.862 30 50 FJEA CC(C)c1noc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C#N)o2)n1 77486859 BOXRRNOPEDUQJI-SFHVURJKSA-N 362.433 4.662 30 50 FJEA CCCCCCCNC(=O)COc1c(C)cc(Br)cc1C 2862073 NUAUUFFPGLGNAB-UHFFFAOYSA-N 356.304 4.531 30 50 FJEA CCN(CC)c1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1 5793608 QJXWVNACNMBCEE-KGENOOAVSA-N 365.506 4.645 30 50 FJEA CCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 27639082 MOTPSJUHMGPRFZ-QEJIITRLSA-N 362.510 4.692 30 50 FJEA in-vitro O=C1C(Cl)=C(Nc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21 1674609 LDXNSVJFGPMPDI-UHFFFAOYSA-N 352.604 4.935 30 50 FJEA C=CCOc1ccccc1/C=C1\N=C(c2ccc3ccccc3c2)OC1=O 2844693 PABNGMGDYBRPOM-HKWRFOASSA-N 355.393 4.749 30 50 FJEA CCCSC1=N/C(=C\c2cc(Br)ccc2OC)C(=O)S1 4913406 AYPHSSWBNVZMHN-FLIBITNWSA-N 372.309 4.571 30 50 FJEA N#Cc1ccc(NCc2coc(-c3ccccc3)n2)c(Br)c1 119473981 KHDQZZUUBCQZOY-UHFFFAOYSA-N 354.207 4.588 30 50 FJEA Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(Cl)cccc1Cl 6102777 GECQDHCSXFDXNM-UFWORHAWSA-N 367.236 4.936 30 50 FJEA CCOC(=O)c1cccc(N)c1NCc1ccc(-c2ccccc2C#N)cc1 21989283 QXQJYCWDJBDKKR-UHFFFAOYSA-N 371.440 4.596 30 50 FJEA O=[N+]([O-])c1ccc(N=Cc2c(O)ccc3ccccc23)c(Br)c1 254712030 YQCDYYJFDCNKLL-UHFFFAOYSA-N 371.190 4.967 30 50 FJEA Cc1cccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)c1 6317624 WGJOORHJYGDKMO-UHFFFAOYSA-N 365.456 4.894 30 50 FJEA CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OCC)cc1 19923545 WUMHSORBRHXWCU-UZLBHIALSA-N 373.493 4.586 30 50 FJEA C=C(C)Cn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCC3 984865 FMBGBPZAMFUMTJ-UHFFFAOYSA-N 368.527 4.815 30 50 FJEA N#CCc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2846738 KOEVZVJHHWRQFV-UHFFFAOYSA-N 363.244 4.857 30 50 FJEA C=CCc1ccc(OCCOCCOc2ccc(C)c(C)c2)c(OC)c1 2985013 MOIPQMGHBAZFNT-UHFFFAOYSA-N 356.462 4.515 30 50 FJEA Cc1nc(C/N=C(/O)C2(C3CC3)CCOCC2)oc1-c1ccc(Cl)cc1 329620908 MXBUAWYHVNNUJU-UHFFFAOYSA-N 374.868 4.967 30 50 FJEA CCOc1ccc(N=C(C)/C=C2/SC[C@@](C)(O)N2c2ccccc2)cc1 584904441 HSJFXOXQMDHTDY-SKWSFSKUSA-N 368.502 4.981 30 50 FJEA O=C(/C=C/c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccccc1 4599911 YLBFATJKSBGJPR-NTEUORMPSA-N 372.380 4.743 30 50 FJEA N#Cc1c(-c2ccc([C@@H]3CCCCO3)s2)cc(-c2ccc[nH]2)nc1N 71759477 FBYMWTZWXMPEOO-INIZCTEOSA-N 350.447 4.501 30 50 FJEA COc1ccccc1/C=C/C(=O)c1cc(C)ccc1OC(=O)c1ccco1 4279038 KRKRRGBUTRHXKL-ZHACJKMWSA-N 362.381 4.712 30 50 FJEA CN(/N=C\c1ccco1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 4977429 FJIXRJUMUYRNHQ-KQWNVCNZSA-N 354.413 4.874 30 50 FJEA C[C@@H](c1ccco1)N(C)Cc1cccc(C(=O)Nc2sccc2C#N)c1 67458401 VXSSYAOQKQGQEP-AWEZNQCLSA-N 365.458 4.658 30 50 FJEA COc1ccc([C@@H]2C(=O)c3ccccc3/C2=N/c2cccc(C(C)=O)c2)cc1 101386458 UDFUTFFRVGCULD-JTXDABCZSA-N 369.420 4.999 30 50 FJEA COc1cc(CC#N)cc(OCc2ccccc2)c1OCc1ccccc1 638933 MJNHNCDYIUNDFQ-UHFFFAOYSA-N 359.425 4.919 30 50 FJEA N#Cc1ccc(-c2ccc(Cl)cc2)n(Cc2c(F)cccc2Cl)c1=O 1402957 NLLFTAPTMHWNOX-UHFFFAOYSA-N 373.214 4.881 30 50 FJEA N#Cc1c(-c2ccco2)ccn2nc(-c3ccc(Cl)cc3Cl)nc12 8873949 ZLOPHCUOGRWUBD-UHFFFAOYSA-N 355.184 4.835 30 50 FJEA Brc1ccc(C#CC#Cc2ccc(Br)cc2)cc1 96023966 IIERBCCHBFZMQZ-UHFFFAOYSA-N 360.048 4.615 30 50 FJEA O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])c1c(ccc3ncccc13)N2 1440917 FBABDRSIGZREOK-NRFANRHFSA-N 371.396 4.708 30 50 FJEA C=CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccccn1 703946 JSBNTMAPELNNEI-UHFFFAOYSA-N 360.845 4.611 30 50 FJEA CN(C)/C=C/c1nc2c(c(-c3ccccc3F)c1C#N)C(=O)c1ccccc1-2 52530429 MSYRDFBOCBABMR-VAWYXSNFSA-N 369.399 4.503 30 50 FJEA Cc1ccc(-c2nc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3F)co2)cc1 253425129 PJZLWOIQSCGUGG-RMKNXTFCSA-N 352.321 4.593 30 50 FJEA CN(C)/C=C/C(=O)c1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1 1400030 XNQOAYBUNANSRI-VOTSOKGWSA-N 370.758 4.804 30 50 FJEA CC(=O)Nc1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 1792941 JBNKAJXAUDABEL-UHFFFAOYSA-N 353.184 4.570 30 50 FJEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)s3)nc21 20604811 NOKURFLNJIVNIS-UHFFFAOYSA-N 365.430 4.615 30 50 FJEA O=C(/C=C/c1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1 4865604 KTSNPYNTCGPPCC-BUHFOSPRSA-N 373.364 4.710 30 50 FJEA Brc1ccc(/C=N\N=C\c2ccc(Br)cc2)cc1 4947477 LBYGBPAMWPZZRE-BUOZRGFLSA-N 366.056 4.665 30 50 FJEA C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCC)c1ccnc2ccccc12 241515732 OHNDQUSNRRCMEC-QMKZIPLGSA-N 364.489 4.516 30 50 FJEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=C/C=C/c1ccco1 252429522 ZARAEZZHTKGELK-QWKORFERSA-N 365.245 4.681 30 50 FJEA O=C(C#CC1(C(F)(F)F)CC1)N1Cc2ccccc2C[C@@H]1c1ccccc1 2325828762 QOJKTZUDYMNCCT-LJQANCHMSA-N 369.386 4.659 30 50 FJEA C=CCc1ccccc1OCCOc1c(Cl)cc(Cl)cc1C=O 2875753 XLSBMEQGTLWICZ-UHFFFAOYSA-N 351.229 4.992 30 50 FJEA N#CCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 2999604 NTTTVRKQJLVICT-UHFFFAOYSA-N 354.866 4.984 30 50 FJEA C#CCN(Cc1ccco1)Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C 20204479 IGIDROCKSLHXRL-UHFFFAOYSA-N 374.362 4.897 30 50 FJEA Cc1ccc(CN2CCN(/N=C/c3ccc(C(C)(C)C)cc3)CC2)c(C)c1 27527935 GJLZQZRXLCBBEK-KOEQRZSOSA-N 363.549 4.753 30 50 FJEA CCSc1ccc(Cl)cc1NCc1nnc(-c2ccc(C#N)cc2)o1 133809709 SRBHEJDLEJZWID-UHFFFAOYSA-N 370.865 4.986 30 50 FJEA CC1(C)OB(c2ccc(OCc3ccccc3)c3ccccc23)OC1(C)C 217041524 BKBHQKNQVGZWLL-UHFFFAOYSA-N 360.262 4.718 30 50 FJEA COc1ccc2c(ccc[n+]2CC(=O)c2ccc(-c3ccccc3)cc2)c1 1594064 CYLUZBRFOAOAEF-UHFFFAOYSA-N 354.429 4.686 30 50 FJEA O=CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 91302748 YLOUDHXZAFVYCU-UHFFFAOYSA-N 366.464 4.855 30 50 FJEA C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3 2066419 TXDMXLQJXPHCMA-UHFFFAOYSA-N 368.527 4.994 30 50 FJEA Cc1ccc(-c2nnc(S)n2N=Cc2ccc(Cl)c(Cl)c2)cc1 244715827 LDEAZHDBJTVEIA-UHFFFAOYSA-N 363.273 4.731 30 50 FJEA CCCc1ccc(-c2c(C)sc(NC(=O)c3ccnn3C)c2C#N)cc1 648336 FOKQWXXINLDEJT-UHFFFAOYSA-N 364.474 4.534 30 50 FJEA Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1 6819536 VRRZXNZPRYEHFE-NVXWUHKLSA-N 365.860 4.653 30 50 FJEA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(C)on3)c2C#N)C1 13327380 PLJXLHLVMWFIEZ-LBPRGKRZSA-N 357.479 4.710 30 50 FJEA COc1ccc(N=C(C)/C=C2\SC[C@](C)(O)N2c2ccccc2)cc1 334157262 FUARADYNYXZGBL-STRXUQHOSA-N 354.475 4.591 30 50 FJEA C(=NN1CCN(Cc2ccccc2)CC1)c1cccc(Oc2ccccc2)c1 2695801 NACDIMVLKYHRRO-UHFFFAOYSA-N 371.484 4.631 30 50 FJEA O/C(=N\c1nc(C2CCCCC2)n[nH]1)N1CCCC[C@@H]1c1ccccc1 55042541 SYKLPBZWNCUQMR-QGZVFWFLSA-N 353.470 4.625 30 50 FJEA Cc1ccc(CN2CCN(N=Cc3cccc4ccccc34)CC2)c(C)c1 244659603 HFOGWPOXWPBWSS-UHFFFAOYSA-N 357.501 4.608 30 50 FJEA FC(F)(F)c1ccccc1C=Nn1c(S)nnc1C1CCCCC1 252394259 COPXCQXDBIJBRS-UHFFFAOYSA-N 354.401 4.516 30 50 FJEA Cc1ccc(N(Cc2cn(C)nc2-c2ccc(C#N)cc2)C(C)C)c(C)c1 2325866832 BLNXLAHQCFILIW-UHFFFAOYSA-N 358.489 4.991 30 50 FJEA CCCCCCCCCCC/C=C\C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 113490975 BUBHHSHBKWNLLG-OAXWQBPPSA-O 370.554 4.556 30 50 FJEA CC(C)(C)C1CCC(C#N)(/N=C(/O)c2cccc([C@@H]3CCOC3)c2)CC1 329947426 JZNLTOLQNQKIND-FLPIEVNYSA-N 354.494 4.994 30 50 FJEA C=CCn1c(SCC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 753650 USKCJLJSMIUTCV-UHFFFAOYSA-N 352.503 4.576 30 50 FJEA biogenic C=CCn1cc(-c2c(-c3ccccc3)ncn2[C@@H](CC)COC)c(C)n1 65385741 KUALDDWRQSMFTK-SFHVURJKSA-N 350.466 4.506 30 50 FJEA C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1CCn1ccnc1 65462827 XRVHGQQIUSZWLL-UHFFFAOYSA-N 370.456 4.679 30 50 FJEA CC1(C)C(O)=Nc2cc(/C(O)=N/[C@H]3CCCc4c(O)cccc43)ccc21 329029021 WNKBDLGLBVTBPF-INIZCTEOSA-N 350.418 4.654 30 50 FJEA CCCCCCCCCNC(=O)COc1cccc2c1ccn2CCOC 263588288 RGICVTWPYHTFPV-UHFFFAOYSA-N 374.525 4.533 30 50 FJEA Clc1ccc(CN2CCN(/N=C/c3cccc4ccccc34)CC2)cc1 19773269 OVDUAYZMRZEZGV-LFVJCYFKSA-N 363.892 4.645 30 50 FJEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(OC)ccc2OC)c1 1218120 WBGUJFBENVEKRX-UHFFFAOYSA-N 354.450 4.794 30 50 FJEA C=CCc1ccc(OCCOCCOc2cc(C)cc(C)c2C)c(OC)c1 2984017 SIOMWBHSMOTSFM-UHFFFAOYSA-N 370.489 4.823 30 50 FJEA CCCC(=O)C1=C(N2CCCCC2)C[C@@H](C[C@H](C)SCC)CC1=O 1234034 QHILPRCSCDGDBR-JKSUJKDBSA-N 351.556 4.606 30 50 FJEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1F)c1ccccc1 9089561 KYVGEAXNUCTVBJ-HXUWFJFHSA-N 373.383 4.609 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1cccc(F)c1 19461111 NSIYYZKIKLAHRG-FPOVZHCZSA-N 373.427 4.868 30 50 FJEA CC(C)c1nc(Cn2cnc(-c3ccccc3)c2-c2ccccc2C#N)no1 65463668 KNWWSUXDOWBNFM-UHFFFAOYSA-N 369.428 4.643 30 50 FJEA C=CCc1ccc(OCCCCOc2ccc([N+](=O)[O-])cc2)c(OC)c1 2985089 QMBLQGILJJKXOQ-UHFFFAOYSA-N 357.406 4.570 30 50 FJEA C[C@H](c1ccco1)N(C)Cc1cccc(C(=O)Nc2sccc2C#N)c1 67458403 VXSSYAOQKQGQEP-CQSZACIVSA-N 365.458 4.658 30 50 FJEA O=C1C=C(Nc2cc(Cl)c(Cl)cc2Cl)c2ccccc2C1=O 100742237 KQHKQVHWQDYJKG-UHFFFAOYSA-N 352.604 4.865 30 50 FJEA Fc1cccc(Cl)c1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1 6223316 NVSTUVSBMISHJW-UFWORHAWSA-N 367.236 4.562 30 50 FJEA C/C(C=NN1CCN(Cc2ccccc2Cl)CC1)=C\c1ccccc1 245238339 KWVXTUBVGIUVEN-NNQSBTTHSA-N 353.897 4.547 30 50 FJEA Sc1nnc(C2CCCCC2)n1N=Cc1cccc(Cl)c1Cl 252429476 SZFWPEKKTTXLRA-UHFFFAOYSA-N 355.294 4.804 30 50 FJEA CN(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc3ccccc23)cc1 6027079 ACKPWIRLDQJNGW-HYARGMPZSA-N 373.485 4.709 30 50 FJEA CC(C)c1nc2cc(-c3cccc(C(=O)N4CCC[C@@H](C#N)C4)c3)ccc2o1 426690374 YSABODIRIMDACT-INIZCTEOSA-N 373.456 4.994 30 50 FJEA O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1c2ccc2ncccc12 1130474 JPGHAOJKAHBVEP-JOCHJYFZSA-N 370.408 4.637 30 50 FJEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)c1 5900789 VFASIPMTFHMMME-YBFXNURJSA-N 358.854 4.542 30 50 FJEA Cc1ccccc1[C@@H]1C[C@H]1C(=O)N(Cc1ccc(C#N)cc1)CC(F)(F)F 172570764 ZCYMWAOBROBXIH-RBUKOAKNSA-N 372.390 4.561 30 50 FJEA CC1=C(C)C(=O)C([C@H](CCCCCC(=O)O)c2ccccc2)=C(C)C1=O 36190184 ZBVKEHDGYSLCCC-GOSISDBHSA-N 354.446 4.610 30 50 FJEA biogenic,world Cc1cc(C(=O)Nc2sc(C)c(-c3ccc(C)c(C)c3)c2C#N)no1 13327987 JHFGFCLAACBEQX-UHFFFAOYSA-N 351.431 4.761 30 50 FJEA C/C(=N/O)c1ccc(OCCCCCOc2ccc(/C(C)=N/O)cc2)cc1 96430092 XLOJHEJBSBNIGU-SWRBISBUSA-N 370.449 4.711 30 50 FJEA CCCCCCCn1c(=N)n(CC(=O)c2cccs2)c2ccccc21 2901769 UUJWZHNKGGWJMI-UHFFFAOYSA-N 355.507 4.837 30 50 FJEA CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(-c2ccccc2)cc1 100399138 OEXUTRAFLGMEKV-FLFQWRMESA-N 354.413 4.544 30 50 FJEA N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F 139195346 QCWQPRUOTXVNSB-UHFFFAOYSA-N 373.068 4.696 30 50 FJEA in-vitro CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccc(CC)cc1 170615357 DGVOKXURWLCPSB-UYAOXDASSA-N 354.471 4.630 30 50 FJEA C=CCn1c(SCc2ccccc2F)nc2sc3c(c2c1=O)CCC3 3267615 QTVJMUKLPCCNNY-UHFFFAOYSA-N 372.490 4.564 30 50 FJEA C(=N/c1ccccc1/N=C/c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 43761150 CMORAHXAUNARGG-ASIDMNOUSA-N 372.380 4.645 30 50 FJEA Cc1cc(Nc2ccccc2C#N)nc(NCCc2c[nH]c3ccccc23)n1 243265245 KVKNXPRZEHELBD-UHFFFAOYSA-N 368.444 4.536 30 50 FJEA O=C1/C(=N\Nc2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccccc1 4578364 KFFJCIRMIIRNNU-GFMRDNFCSA-N 374.831 4.559 30 50 FJEA C=CCN1C(=O)/C(=C\c2ccc(N(C)c3ccccc3)cc2)SC1=S 1147135 VXUBFXQZDIJNOJ-NBVRZTHBSA-N 366.511 4.842 30 50 FJEA N#C[C@H](c1ccccc1O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 239248171 YGDITCBMINIEBS-FCHUYYIVSA-N 353.425 4.808 30 50 FJEA N#Cc1c2n(c3c(SCc4ccc(Cl)cc4)ncnc13)CCCCC2 755203 UARYNWRIVAFKLK-UHFFFAOYSA-N 368.893 4.975 30 50 FJEA O=C(Nc1cc(Cl)cc(Cl)c1)O[C@@H]1C[C@H]2CC[C@H]1[C@@H]1C[C@@H]3O[C@H]3[C@@H]12 254568466 GNZAXJFAMVXBKI-IQFSMZEZSA-N 368.260 4.744 30 50 FJEA COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2sccc2C)C1=O 1101486 LDQLVYWQTIUMJL-BOPFTXTBSA-N 367.470 4.551 30 50 FJEA Clc1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19772998 TWQVZDVHNYVVPY-LFVJCYFKSA-N 363.892 4.645 30 50 FJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccccc3)[C@H]1CC2 100490420 TUABOXZEXOEAHC-CNRLFXKBSA-N 360.457 4.511 30 50 FJEA COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(NCCc3cccs3)o2)cc1 1857799157 PIMQTJSRKASKSA-DLBZAZTESA-N 365.458 4.542 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1C(=O)O 5302897 CANSTIUMXIJAOG-HXUWFJFHSA-N 362.429 4.607 30 50 FJEA O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 95482965 HDDXEITYHLPDCF-ICSRJNTNSA-N 361.828 4.746 30 50 FJEA C=CCc1cc(CN2CCC[C@H]2Cc2ccccc2Cl)c(O)c(OC)c1 1875305441 RDYZZGXQMRIYTE-IBGZPJMESA-N 371.908 4.990 30 50 FJEA COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1O 783197 UWIWXURHQZHERM-NRFANRHFSA-N 364.445 4.623 30 50 FJEA Cc1c(CCC#N)c(NCc2ccccc2)n2c(nc3ccccc32)c1C#N 4994225 AIDGUQJBUCTYNU-UHFFFAOYSA-N 365.440 4.736 30 50 FJEA O=c1[nH]nc(O)c2c(/N=C\c3c4ccccc4cc4ccccc34)cccc12 5484137 JMSQXXXAQNCHKF-CFRMEGHHSA-N 365.392 4.686 30 50 FJEA CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(CC)cc1 20617799 KZPQURWPVVAMBR-YLJYHZDGSA-N 357.494 4.750 30 50 FJEA COc1ccc(C(=O)/C=C2/Nc3ccccc3N(c3ccccc3)C2=O)cc1 96431515 ZRDJPLPBAYQHTA-HMMYKYKNSA-N 370.408 4.552 30 50 FJEA C=CCn1c(SCc2ccccc2F)nc2sc(C)c(C)c2c1=O 628171 WHJMIYVWSIPBMS-UHFFFAOYSA-N 360.479 4.692 30 50 FJEA C(=N/c1cccc(/N=C/c2ccc3c(c2)OCO3)c1)\c1ccc2c(c1)OCO2 43761151 AYXVKPHHRUAJNK-ASIDMNOUSA-N 372.380 4.645 30 50 FJEA C[C@@H](NC(=O)c1ccc2noc(-c3ccccc3)c2c1)c1cccc(C#N)c1 2325748765 FRYKDIYDWBILAX-OAHLLOKOSA-N 367.408 4.857 30 50 FJEA FC(F)Oc1cccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c1 5447188 WVUDCPDQLOVEPZ-GEVRCRHISA-N 365.689 4.801 30 50 FJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)C)cc2)cc1 1252166 SFXNYYXIFLHPKC-UDWIEESQSA-N 352.463 4.622 30 50 FJEA O=C1C=C(c2ccccc2)C[C@H](c2ccccc2)[C@H]1n1nnc2ccccc21 1055392 OWGJPVANSPEPTK-HYBUGGRVSA-N 365.436 4.813 30 50 FJEA C#CCN(Cc1ccco1)Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C 67817227 IBHNAGZJSFQJJM-UHFFFAOYSA-N 374.362 4.897 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc([N+](=O)[O-])c1 753172 UDTSYRNNMDSREV-FQEVSTJZSA-N 363.417 4.817 30 50 FJEA O=C1C=C(c2ccccc2)C[C@@H](c2ccccc2)[C@H]1n1nnc2ccccc21 1055395 OWGJPVANSPEPTK-GBXCKJPGSA-N 365.436 4.813 30 50 FJEA Cc1c(-c2ccccc2)[nH]c2c(CNC(=O)C3(C#N)CC3)cc(Cl)cc12 71707933 KKCDGKSBELOJKZ-UHFFFAOYSA-N 363.848 4.717 30 50 FJEA O=C1C[C@H](c2ccoc2)CC(Nc2ccccc2)=C1C(=O)Nc1ccccc1 1151684 PRQKQWUGYCKFHB-QGZVFWFLSA-N 372.424 4.731 30 50 FJEA aggregator Cc1ccc(S(=O)(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc1 1232363 GRTHRNWYJRZGOB-HZHRSRAPSA-N 374.465 4.614 30 50 FJEA C=CCSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)CC1)Nc1ccccc1-2 2874332 HULRFKHPBCLKFO-KBXCAEBGSA-N 366.490 4.694 30 50 FJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 18155914 SVOJFANTODOCIC-NRFANRHFSA-N 366.848 4.867 30 50 FJEA CN1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1 19816225 QUSBGZALSYYJMB-UHFFFAOYSA-N 351.519 4.531 30 50 FJEA O=[N+]([O-])c1ccc(N/N=C2/CCC[C@H]([C@H]3C[C@H]4CC[C@H]3C4)C2)c([N+](=O)[O-])c1 217942604 WTOSTGMJQPXDNC-DOMVRKBRSA-N 372.425 4.897 30 50 FJEA N#CCSc1ccccc1N=C(O)CNc1cc(Cl)cc(F)c1F 328600701 YZZNRHWBLQDZIF-UHFFFAOYSA-N 367.808 4.934 30 50 FJEA COc1ccc([C@H]2C[C@@H]2c2nc(C#N)c(NCCc3cccs3)o2)cc1 1857799160 PIMQTJSRKASKSA-SJORKVTESA-N 365.458 4.542 30 50 FJEA Cc1cc(N/N=C/c2ccc(Br)cc2)nc(-c2ccccc2)n1 4947370 SAPGCHYOJBRCCO-UDWIEESQSA-N 367.250 4.661 30 50 FJEA COc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)c3ccccc32)cc1 100682055 JCMHEKHJVCUONC-UHFFFAOYSA-N 357.409 4.881 30 50 FJEA N#Cc1c(Cl)nc2c(F)c(Br)c(Cl)cc2c1Cl 1775956457 CSKDUEJNNJZLBL-UHFFFAOYSA-N 354.393 4.968 30 50 FJEA COc1cc(Br)c(/C=N/Nc2ccc(Cl)cc2)cc1OC 4180381 NSRWIFPZBRGHRQ-GIJQJNRQSA-N 369.646 4.566 30 50 FJEA O=C(Nc1cccc(Cl)c1)O/N=C\c1ccc(Br)cc1 5006929 XHBRGCRYUKWCBU-MFOYZWKCSA-N 353.603 4.685 30 50 FJEA O=C1C(O)=C([C@@H](c2ccccc2)c2ccc(F)cc2)C(=O)c2ccccc21 1201989 QXEQCGHNWGAXMB-IBGZPJMESA-N 358.368 4.849 30 50 FJEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc3ccccc23)c1 6007356 WSBRESIYNWPVBX-FYJGNVAPSA-N 360.442 4.652 30 50 FJEA COc1ccc2c(c1)OCC/C2=N\OC(=O)c1ccccc1-c1ccccc1 5074146 CWKAZRAQWJSVGI-DARPEHSRSA-N 373.408 4.706 30 50 FJEA N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NCc1ccc(F)c(F)c1 227155038 GNZDDTUZVLOREV-GJZGRUSLSA-N 351.356 4.708 30 50 FJEA COc1cc(/C=C2\N=C(SC)SC2=O)ccc1OCc1ccccc1 1169017 DYEOZEFIESJVHV-GDNBJRDFSA-N 371.483 4.608 30 50 FJEA N#Cc1ccccc1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 4993706 JIMNLRWEFDODFD-UHFFFAOYSA-N 367.748 4.632 30 50 FJEA O=C1O[C@@H](C/C(=N\Nc2ccccc2)c2ccccc2)C(Cl)=C1Cl 5732843 QVARNPVPLYPSMO-WXUSHSQQSA-N 361.228 4.508 30 50 FJEA Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1 100454486 HAKKDXNLZPTCTK-LZYBPNLTSA-N 355.029 4.668 30 50 FJEA N#Cc1ccc(-c2ccc(OC(=O)c3cc4ccccc4oc3=O)cc2)cc1 2883084 CZUTZFMMHJELDF-UHFFFAOYSA-N 367.360 4.551 30 50 FJEA COc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Br)cc23)cc1 4019980 YYXZOFOQRAXDQH-RUDMXATFSA-N 356.219 4.835 30 50 FJEA COc1ccc2c(C)c(C(=O)N3CCC(c4cccc(C#N)c4)CC3)oc2c1 97087819 ZVUDZVHYXHEHQM-UHFFFAOYSA-N 374.440 4.641 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@H]2c1ccc(O)cc1 759148 JZNXNPIOZCALTL-SFHVURJKSA-N 361.441 4.556 30 50 FJEA CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1cccnc1 4149325 WINHOJHJCCJEKX-UHFFFAOYSA-N 355.445 4.627 30 50 FJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl 2055316 COHNVGGRUGXQGK-LJQANCHMSA-N 373.880 4.651 30 50 FJEA CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN3CCCCC3)CC[C@@H]21 4027270 XPMGQNDZUDZVOU-RRPUWOKSSA-N 353.506 4.573 30 50 FJEA biogenic C=CCN1C(=O)/C(=N/N(c2ccccc2)c2ccccc2)c2ccccc21 5494989 GOIPAZIXORJAEZ-ZNTNEXAZSA-N 353.425 4.762 30 50 FJEA C=CCn1cc(-c2c(-c3ccccc3)ncn2CCSC(C)C)cn1 65406971 JPIXBKNJBFAANF-UHFFFAOYSA-N 352.507 4.741 30 50 FJEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)c(C)c3)nc21 20615679 OWWUSRVZERRSFU-UHFFFAOYSA-N 373.428 4.862 30 50 FJEA COC(=O)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 4954141 VVAKNJXUHZLPOQ-KEBDBYFISA-N 371.849 4.696 30 50 FJEA CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O 100031544 KZTSLHQKWLYYAC-GOSISDBHSA-N 368.514 4.767 30 50 FJEA biogenic,in-vitro COc1ccc([C@H]2CC(=O)C=C(NCCc3c(C)[nH]c4ccccc34)C2)cc1 100138302 VBYWHEGXEKCWIQ-GOSISDBHSA-N 374.484 4.648 30 50 FJEA N#Cc1ccc(CNC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1 2325724061 OFSSIZHPLBZZOE-JUJAOGAQSA-N 370.496 4.713 30 50 FJEA O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)ncn3-c2ccc(Cl)cc2)o1 4543047 RNVJPLKRWLUIOG-KEBDBYFISA-N 366.764 4.931 30 50 FJEA CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 19923542 CHVRHLRNZKKBFI-RDTXWAMCSA-N 363.885 4.841 30 50 FJEA O/C(CN1CCCCC1)=N\c1ncc(Cc2cccc3ccccc23)s1 49713816 NPOGIEBFOCKVSU-UHFFFAOYSA-N 365.502 4.961 30 50 FJEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(OC2CCCC2)cc1 2978252 FDCKMUJQLXVHET-KGENOOAVSA-N 364.474 4.811 30 50 FJEA C=CCNC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1 4012166 NRLDOHKFGVCSAQ-UHFFFAOYSA-N 358.510 4.629 30 50 FJEA biogenic C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)CCC1CCCC1 7759960 WLVOANGMFPIMND-UHFFFAOYSA-N 353.466 4.530 30 50 FJEA C=CCN(Cc1ccccc1)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101173562 OIJCQEBCUWNXJC-QHCPKHFHSA-N 354.453 4.768 30 50 FJEA N#Cc1cccnc1-c1cccc(-c2ccn(CCCC(F)(F)F)n2)c1 20638947 JMPOZCMZVCSXJO-UHFFFAOYSA-N 356.351 4.826 30 50 FJEA C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccc(C)cc1 4868457 BEGFYBQNHPSETI-UHFFFAOYSA-N 367.449 4.554 30 50 FJEA Cc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1Br 19806059 OMJZOXYWBVKDMU-UHFFFAOYSA-N 362.296 4.604 30 50 FJEA Cc1ccc(CN(Cc2ccco2)c2oc(-c3ccccc3)nc2C#N)o1 170623737 YOZOJUNFDFLHSS-UHFFFAOYSA-N 359.385 4.915 30 50 FJEA Cc1ccc2nc(-c3ccc(NC=C4C(=O)CCCC4=O)cc3)sc2c1 1160801 DMUDDIGKRGRBJR-UHFFFAOYSA-N 362.454 4.890 30 50 FJEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccccc1 5006391 MJCVLPRRKXGFLX-STWPSATFSA-N 360.457 4.511 30 50 FJEA Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C#N)s3)ccc2C)cc1 68245020 GRYXROIHHXHFND-UHFFFAOYSA-N 368.483 4.704 30 50 FJEA in-vitro Oc1c(Br)cc(Br)cc1/C=N/c1cccc(F)c1 100454415 DXEXCQRUXYJAMP-REZTVBANSA-N 373.019 4.807 30 50 FJEA N#CCc1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)cc1 720041 XYWIOHBTUGSILW-UHFFFAOYSA-N 366.804 4.830 30 50 FJEA CC(C)Oc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 2884812 XBMDZRRFDZPPNN-CYBMUJFWSA-N 354.475 4.784 30 50 FJEA COc1ccccc1/C=N/CCCCCC/N=C/c1ccccc1OC 18118520 YLFYIZXDURIZQE-GJHDBBOXSA-N 352.478 4.802 30 50 FJEA C[C@@H](CCCO)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349551 OXHFKWFVXTYEGN-CYICHMCBSA-N 374.565 4.514 30 50 FJEA O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc3ncccc3c12 754932 IBKXTSIQPHIRLC-QFIPXVFZSA-N 371.396 4.816 30 50 FJEA C/C(=N\Nc1nc(-c2ccccc2)nc(C)c1C)c1cccc([N+](=O)[O-])c1 4595691 KYCUREKGOXBBTO-HZHRSRAPSA-N 361.405 4.505 30 50 FJEA CCC[C@@H]1CCc2c(sc(NC(=O)c3cccc(OC)c3)c2C#N)C1 667483 ROYVYZMAEPKKKI-CYBMUJFWSA-N 354.475 4.786 30 50 FJEA CC(C)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Br 980602 DBVOSOAAXUBVGM-UHFFFAOYSA-N 371.230 4.699 30 50 FJEA FC(F)(F)c1cccc(N2CCC(/N=C(\S)Nc3ccccc3)=N2)c1 1193001 YJJYTAAMBBOPDA-UHFFFAOYSA-N 364.396 4.627 30 50 FJEA C=CCc1cc(CNCc2cc(-c3cccnc3)no2)ccc1OC(C)C 55211631 XHHXAQXJTXIKQC-UHFFFAOYSA-N 363.461 4.542 30 50 FJEA Oc1ccc2ccccc2c1/C=N\CC/N=C/c1c(O)ccc2ccccc12 103877915 XRLNOFBCOPREMX-WFOJNGAISA-N 368.436 4.942 30 50 FJEA N#CC1(c2ccccc2)CCN(Cc2ccc([C@@H]3CCCO3)s2)CC1 215175245 VKCHPCYPPLRVSG-IBGZPJMESA-N 352.503 4.657 30 50 FJEA N#CCc1ccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1 720040 YRLIHJAKCIBNFO-UHFFFAOYSA-N 369.635 4.730 30 50 FJEA CC[C@H](C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C#N)c1ccccc1 4144397 RZTXQRIPXGEXHZ-HNNXBMFYSA-N 370.474 4.626 30 50 FJEA COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(Br)cc3)C2)cc1 17028872 JRJXOEYHKIGSMQ-AWEZNQCLSA-N 372.262 4.900 30 50 FJEA O=C[C@]1(Cc2ccccc2)[C@H]2[C@@H]3[C@H]4[C@H]5[C@H]6[C@H](CC[C@H]6[C@H]41)[C@H]1[C@@H]4CC[C@@H]2[C@@H]4[C@@H]3[C@@H]51 257356584 JCLMQCKYEZRGEL-GMZBPBIVSA-N 370.536 4.710 30 50 FJEA C[C@H](Sc1ccnc2cc(Cl)ccc12)/C(O)=N/[C@]1(C)CCO[C@@H]1C 329508069 AWNYNDPQGPXGIJ-VNBZBWLYSA-N 364.898 4.893 30 50 FJEA CC(C)n1ncc2c1C[C@@H](/N=C(/O)Nc1ccc(C3CCC3)cc1)CC2 330219018 PDZWHZUEPOWPGZ-IBGZPJMESA-N 352.482 4.615 30 50 FJEA CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1 2381584 TYIYMOAHACZAMQ-CQSZACIVSA-N 357.381 4.600 30 50 FJEA biogenic,in-vitro CCn1nccc1C(=O)/C=C/c1ccc(COc2cc(C)cc(C)c2)o1 6490106 YLBDUIKKCDPHCI-BQYQJAHWSA-N 350.418 4.588 30 50 FJEA C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)c1coc2c1C(=O)CCC2 55282087 VWKLPHXRGITTTA-MJGOQNOKSA-N 361.441 4.887 30 50 FJEA O=C(Nc1cc(Cl)cc(Cl)c1)O[C@@H]1C[C@H]2CC[C@H]1[C@@H]1C[C@@H]3O[C@H]3[C@H]12 254568465 GNZAXJFAMVXBKI-FFYIBEAFSA-N 368.260 4.744 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1ccccc1 1076693 PTMAXPBFCHMZQU-SFHVURJKSA-N 363.432 4.989 30 50 FJEA Cc1sc(NC(=O)[C@@H](C)n2nc(C(F)F)c(Cl)c2C)c(C#N)c1C 2780815 SFCUMUAFFZNDBS-MRVPVSSYSA-N 372.828 4.532 30 50 FJEA COc1ccc(OC)c(-c2csc(N/N=C(\C)c3ccccc3)n2)c1 43761302 FWXXHEDPGONJRZ-FYJGNVAPSA-N 353.447 4.663 30 50 FJEA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC=C4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C 257347654 OLSBKXRYHRHMMU-NSXBUCJOSA-N 356.506 4.862 30 50 FJEA CC1(C)CCC(/N=C(/O)[C@@H]2C[C@]23CCOc2ccccc23)(C(=N)O)CC1 328783645 HYJMMZXQYVUCAC-YWZLYKJASA-N 356.466 4.558 30 50 FJEA C=CCn1c2ccccc2c2nnc(SCc3ccc(F)cc3)nc21 1117065 UFQVNBDMZJTSKU-UHFFFAOYSA-N 350.422 4.597 30 50 FJEA N#Cc1ccc(Oc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1C#N 1233132 UBPQYVGZPFMAMD-UHFFFAOYSA-N 357.325 4.923 30 50 FJEA CCOC(=O)c1cc(C#N)c(NCc2ccc(C)cc2)nc1-c1ccccc1 20365502 SEYJLAJQOQVEJJ-UHFFFAOYSA-N 371.440 4.718 30 50 FJEA N#Cc1nc(-c2cccs2)oc1N(Cc1ccco1)Cc1ccco1 170623774 PLGGDUBETAUOKB-UHFFFAOYSA-N 351.387 4.668 30 50 FJEA N#CCCC[C@H](NC(=O)CCc1cccc2cnccc12)c1ccccc1 2325791685 OORXKUCQEGYDQT-QFIPXVFZSA-N 357.457 4.719 30 50 FJEA COc1ccc(C(=O)/C=C/Nc2ccc(Br)cc2Cl)cc1 1150549 UJLKRJAHGKKLGO-CMDGGOBGSA-N 366.642 4.920 30 50 FJEA CCOC(=O)SC1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)S1 4953177 XHYNCGSKNYNYPH-YHYXMXQVSA-N 362.259 4.853 30 50 FJEA C/C(=C\C(=O)c1cccnc1)Nc1ccc(Cl)c(Br)c1 5561317 WNDUPJVRGFKSTD-JXMROGBWSA-N 351.631 4.696 30 50 FJEA CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(N2CCCCC2)C1 2570719 KMCDTALYRLAXGN-UHFFFAOYSA-N 360.479 4.774 30 50 FJEA C=C(C)CNC(=S)Nc1scc(-c2ccsc2)c1C(=O)OCC 4030583 RHCIJUSSSFZCTR-UHFFFAOYSA-N 366.533 4.516 30 50 FJEA CC[C@H]1CCc2c(sc(NC(=O)COc3ccc(C)cc3C)c2C#N)C1 6707693 VDQWVAXLNITAJF-HNNXBMFYSA-N 368.502 4.769 30 50 FJEA CCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3Cl)o2)n1 6490335 BWTJPGQQFALJSQ-VOTSOKGWSA-N 374.799 4.764 30 50 FJEA CCCCCCCCCCCNC(=O)c1c(O)n(C)c2ccccc2c1=O 136292378 ZHVKHRRTSRAJTN-UHFFFAOYSA-N 372.509 4.505 30 50 FJEA CC(C)N(C(=O)c1ccccc1-c1nc2c(cc1C#N)CCCC2)C(C)C 426668952 FYROAYIQVPHNSF-UHFFFAOYSA-N 361.489 4.758 30 50 FJEA COc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)n[nH]c1=S 725316 WHIHWVAKTRTELU-FYJGNVAPSA-N 360.442 4.652 30 50 FJEA CC(C)(C#N)c1ccccc1CN(C#N)c1ccc(F)c(Br)c1 489667775 PWFFDAHEFHOHKO-UHFFFAOYSA-N 372.241 4.877 30 50 FJEA CCOc1ccc(N=C(C)/C=C2\SC[C@](C)(O)N2c2ccccc2)cc1 584904442 HSJFXOXQMDHTDY-SWPIWTSBSA-N 368.502 4.981 30 50 FJEA C=CCc1cc(Cl)ccc1OCCCCn1cnc2ccccc2c1=O 3003450 LWQPVOROAGLYFO-UHFFFAOYSA-N 368.864 4.638 30 50 FJEA Cc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 6199259 KOWJSISHOJEMFU-DJKKODMXSA-N 363.273 4.731 30 50 FJEA CCCC(NCc1ccccc1)=C1C(=O)CC(C[C@@H](C)SCC)CC1=O 100457120 GZLLZUHZKAGYQF-PYUWXLGESA-N 373.562 4.910 30 50 FJEA C=CCc1cccc2c1Oc1cc([N+](=O)[O-])cc(N(C)C(C)=O)c1C=C2 1430457 JEEFQEVCHCSCKM-UHFFFAOYSA-N 350.374 4.582 30 50 FJEA Cc1cc(C)c(-c2cc(N=C(O)c3cc4c(s3)CCOC4)n[nH]2)cc1C 328925770 DYIKJCYNXUQJMM-UHFFFAOYSA-N 367.474 4.772 30 50 FJEA C=CCOc1nc2ccc(C)cc2cc1CN[C@H](C)c1csc(C)n1 12571357 TXNWYICNQVIOTO-CQSZACIVSA-N 353.491 4.724 30 50 FJEA S=C(N/N=C/c1cccc(Cl)c1Cl)Nc1cccc(Cl)c1 731353 CQTTVAZWSQQNBZ-QGMBQPNBSA-N 358.681 4.967 30 50 FJEA CC(C)(C)c1nnc(C/N=C(/O)c2cccc3c4c([nH]c23)CCCC4)s1 329867043 VKWXXBDMOPZUKH-UHFFFAOYSA-N 368.506 4.701 30 50 FJEA Cc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)o1 1191488 GLZSGZZLPHBYHR-UHFFFAOYSA-N 354.446 4.988 30 50 FJEA N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(-c3c(F)cccc3F)nc12 1396364 COFZWQUGMYZFDJ-UHFFFAOYSA-N 366.758 4.867 30 50 FJEA O=C1ON=C(c2ccccc2)/C1=C\c1ccccc1OCc1ccccc1 2893354 YOQGPUWIOWJKRD-HMMYKYKNSA-N 355.393 4.610 30 50 FJEA C=CCN(CC=C)C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 4141602 VYULZKFLVSQPRT-UHFFFAOYSA-N 351.233 4.771 30 50 FJEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(Cl)cc2Cl)n1 1074325 UJZOMRJYYATSGG-UHFFFAOYSA-N 366.273 4.608 30 50 FJEA Cc1cc(C#N)cc(C)c1Cc1nc(-c2ccccc2Br)no1 904959591 IAUISYYXEDRHHB-UHFFFAOYSA-N 368.234 4.578 30 50 FJEA C(=N/c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1)\c1ccc2c(c1)OCO2 2164446 NLOKQYWTLFMAJC-ASIDMNOUSA-N 372.380 4.645 30 50 FJEA Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12 5648569 IMZIIYLSJVAWOM-CIAFOILYSA-N 360.442 4.657 30 50 FJEA OC(CNCc1ccc(Cl)cc1Br)=Nc1cccc(F)c1 328595005 IITVZHYQCZCUAN-UHFFFAOYSA-N 371.637 4.619 30 50 FJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 18136586 OZKXLHXSEGHPFG-FQEVSTJZSA-N 366.486 4.911 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1cccc(F)c1 655642 NSIYYZKIKLAHRG-TZIWHRDSSA-N 373.427 4.868 30 50 FJEA CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1 19418914 VKMHZHCLQXCIDQ-UHFFFAOYSA-N 367.464 4.799 30 50 FJEA C[C@]12CCC(=O)C=C1CC[C@@]1(C)[C@@]2(C)CC[C@@]2(C)[C@H](C(=O)CO)CC[C@@]21C 254440871 LVQXUOUMCMUUEH-ZBWRWGTISA-N 372.549 4.866 30 50 FJEA CCCC(=O)C1=C(N2CCCCC2)C[C@H](C[C@@H](C)SCC)CC1=O 1234033 QHILPRCSCDGDBR-CVEARBPZSA-N 351.556 4.606 30 50 FJEA COc1ccc2c(c1)CCC/C2=N\OC(=O)c1ccc(Cl)c(Cl)c1 5018993 ZSHREYLCQRJAKF-HEHNFIMWSA-N 364.228 4.899 30 50 FJEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257347178 XIISKOBDMPFZPL-DVJZPTKSSA-N 360.538 4.878 30 50 FJEA Cc1cc(C#N)ccc1-c1cccc(C(=O)N(C)Cc2cc(C(C)C)on2)c1 426661958 FMPDHTQSHINQLQ-UHFFFAOYSA-N 373.456 4.917 30 50 FJEA CC(C)(C)c1cc(CN/N=C/c2ccccc2O)cc(C(C)(C)C)c1O 1951288 HJOZSWKEXLPPSS-ZVHZXABRSA-N 354.494 4.817 30 50 FJEA CCCCCc1ccc(/C(C)=N/Nc2cc(-n3cc(C)cn3)ncn2)cc1 4947185 OJXQONJVNVLKQQ-KOEQRZSOSA-N 362.481 4.540 30 50 FJEA COc1ccc(N/C=C/c2onc(-c3ccccc3Cl)c2C#N)cc1 100363746 QKYYXBRSPXSIEI-ZHACJKMWSA-N 351.793 4.958 30 50 FJEA Cc1cc2c(cc1C)N[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 1389121 GFRIEYCLZBYNFH-OAQYLSRUSA-N 363.417 4.797 30 50 FJEA C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4910929 SFOGRADHCGWPOW-INIZCTEOSA-N 365.473 4.876 30 50 FJEA Cc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 100138492 IHLYAYJRWBVLTM-CAOOACKPSA-N 369.056 4.976 30 50 FJEA O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N/Nc2ccccc2)c([N+](=O)[O-])c1 100475127 KFXSWWMDCILEOR-IENXAOORSA-N 354.366 4.629 30 50 FJEA Cc1cc(C)c2c(c1)c(C)cc1nnc(SCc3ccccc3C#N)n12 8614973 IHQNHWIJVRBCJV-UHFFFAOYSA-N 358.470 4.972 30 50 FJEA COc1cc(C(=O)/C=C/Nc2ccccc2C(C)C)cc(OC)c1OC 1177351 FREUUSWTDGFGJN-ZHACJKMWSA-N 355.434 4.644 30 50 FJEA CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 8036006 PSHXNVGSVNEJBD-LJQANCHMSA-O 372.570 4.780 30 50 FJEA endogenous,in-man C=C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 257350317 WHUVCKHSKYGQND-FAZHRNDASA-N 358.522 4.798 30 50 FJEA c1ccc(COc2ccc(OC[C@H]3CO3)cc2OCc2ccccc2)cc1 38208801 RJNAMETVIBKNEQ-NRFANRHFSA-N 362.425 4.622 30 50 FJEA CCOc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N 624310 ATOJCHALHPVRIR-UHFFFAOYSA-N 360.413 4.703 30 50 FJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1 2055283 OBKVITJNSSCOGK-IBGZPJMESA-N 373.880 4.651 30 50 FJEA O=[N+]([O-])c1cccc(-c2ccc(/C=N/N=C(/S)Nc3ccccc3)o2)c1 8578316 CQAZDAVDFAYGFS-XDHOZWIPSA-N 366.402 4.587 30 50 FJEA COc1ccc(/C(=C/Nc2ccc(C(F)(F)F)cc2)C(C)=O)cc1OC 100301555 ORCKTRPTNBBXKL-LFIBNONCSA-N 365.351 4.765 30 50 FJEA Cc1ccc(-c2cc[n+](CC(=O)c3cccc4ccccc34)cn2)c(C)c1 2529457 PKXXYBQHVKIUOE-UHFFFAOYSA-N 353.445 4.689 30 50 FJEA C=CCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1 2828572 DPZHATJZLHLBIL-UHFFFAOYSA-N 366.442 4.636 30 50 FJEA Cc1c(Cc2ccccc2)c(N2CCCC2)n2c(nc3ccccc32)c1C#N 629549 CKCJRGRTLKXIKT-UHFFFAOYSA-N 366.468 4.859 30 50 FJEA C=CCn1c([C@@H]2CC(=O)N(c3cccc4ccccc34)C2)nc2ccccc21 703984 STLHMMCAMMZZJY-GOSISDBHSA-N 367.452 4.896 30 50 FJEA C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2c[nH]c3ccccc23)c1 1148960 VHFLJEKQUJXWEV-UHFFFAOYSA-N 361.489 4.978 30 50 FJEA biogenic CCOc1cc(C#N)cc(Cl)c1OCc1ccc(Br)cc1 4820757 JGQNTDUJIFXNQL-UHFFFAOYSA-N 366.642 4.952 30 50 FJEA O/C(=N/[C@@H]1CCc2c[nH]nc2C1)C1(Cc2cccc(Cl)c2)CCCC1 329882966 QMTGEIVVJBCRJY-QGZVFWFLSA-N 357.885 4.680 30 50 FJEA Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Br)cc1 1475938 LSNVLBVLTOLELA-VCHYOVAHSA-N 373.279 4.561 30 50 FJEA CCCCCCCCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S 2216577 WKWHVGMGJDWVHX-NXVVXOECSA-N 374.531 4.571 30 50 FJEA Cc1ccc(Cl)cc1NC(=O)CSc1nc(C)c(C)c(C)c1C#N 4707281 IKXMQWJSRINLOH-UHFFFAOYSA-N 359.882 4.571 30 50 FJEA O=C1C[C@H](c2c(F)cccc2Cl)CC(O)=C1[C@@H]1NCCc2ccccc21 20389293 IKUGWBZHIPHPDF-LRTDBIEQSA-N 371.839 4.625 30 50 FJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1cnc2ccccc21 945525 XMODTQCPCLFFJK-UHFFFAOYSA-N 351.413 4.569 30 50 FJEA CCc1sc(C(=O)Nc2sc(C)c(C)c2C#N)cc1Br 2872547 UKHOZXRQQBIZEH-UHFFFAOYSA-N 369.309 4.875 30 50 FJEA FC(F)Oc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1 4737906 PIELBAKZPLULDR-NUGSKGIGSA-N 374.416 4.618 30 50 FJEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccccc1 5006388 MJCVLPRRKXGFLX-FCRUGUARSA-N 360.457 4.511 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccc(CC)cc1 170615356 DGVOKXURWLCPSB-AZUAARDMSA-N 354.471 4.630 30 50 FJEA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1cccs1 5059340 PVWSHADKVZDHRF-ZHACJKMWSA-N 357.438 4.892 30 50 FJEA Oc1ccc2ccccc2c1/C=N\Nc1ncnc2sc3c(c12)CCCC3 15636189 SFHKAINNARPGCX-MYKKPKGFSA-N 374.469 4.875 30 50 FJEA CCOc1ccc(N/C=C\C(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 96268961 UJMMOEGMALBIIP-QXMHVHEDSA-N 362.385 4.955 30 50 FJEA Cc1cc(C(F)F)nc(SCc2cc3c(cc2Cl)OCO3)c1C#N 13001635 HKLWFZBWFCJZTQ-UHFFFAOYSA-N 368.792 4.874 30 50 FJEA C=CCN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3C)SC1=S 6969608 PYEIGUDRWVWCMO-PDGQHHTCSA-N 364.495 4.719 30 50 FJEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1 626273 PQEBVNKJIKJIES-UHFFFAOYSA-N 366.273 4.608 30 50 FJEA Fc1cccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 4989909 LBEDOGBADOXULA-BUVRLJJBSA-N 369.403 4.791 30 50 FJEA CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)O)c2ccccc2)=C(C)C1=O 8437239 ZBVKEHDGYSLCCC-SFHVURJKSA-N 354.446 4.610 30 50 FJEA biogenic,world CC(/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1)=C\c1ccccc1 12342803 OSJYYUIAIQGBKY-WINQIOIRSA-N 353.897 4.547 30 50 FJEA Cc1sc(NC(=O)[C@H](C)n2nc(C(F)F)c(Cl)c2C)c(C#N)c1C 2780816 SFCUMUAFFZNDBS-QMMMGPOBSA-N 372.828 4.532 30 50 FJEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Br)c2)c1 6055703 HBAGGUVKZBRULM-VCHYOVAHSA-N 373.279 4.561 30 50 FJEA O=[N+]([O-])c1cccc(/C=N/c2nc3cc(C(F)(F)F)ccc3s2)c1 6321698 YVJUWEJJITVJIB-UFWORHAWSA-N 351.309 4.974 30 50 FJEA CC(=O)/C(=N\c1ccc(Cl)cc1Cl)NNc1cccc(Cl)c1 15985871 BDIBTQWWJZOREX-UHFFFAOYSA-N 356.640 4.883 30 50 FJEA aggregator CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)c1 5859422 AYUHTQHDEMVMKK-RGVLZGJSSA-N 372.881 4.930 30 50 FJEA O=S(=O)(/N=C(/Oc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 15777282 NFXOEEDPMHRTCU-XUTLUUPISA-N 371.845 4.555 30 50 FJEA CCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1 17781107 MSZUIUNYYOLBDH-RGEXLXHISA-N 362.425 4.751 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@H]1c1cccs1 252486427 HLDBHDBDJVXUNV-PXNSSMCTSA-N 354.471 4.630 30 50 FJEA CCCCC[C@H](O)/C=C/[C@@H]1CCC(=NO)[C@H]1CCCCCCC(=O)O 252695167 VVNPPIUUPJFWII-PPDRZPBZSA-N 353.503 4.765 30 50 FJEA C=CCOc1ccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1 12343876 LCDSWMDBVKCYCJ-LGMDPLHJSA-N 359.516 4.785 30 50 FJEA CC1=NN([C@H](C#N)c2ccc(Br)cc2O)[C@H](c2ccccc2)C1 230019785 HFJPDWHCRYIMBR-DLBZAZTESA-N 370.250 4.542 30 50 FJEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257347179 XIISKOBDMPFZPL-JMECKCGPSA-N 360.538 4.878 30 50 FJEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(NC(C)=O)cc2)c1 1178445 SPLAUEAOCGIEKZ-UHFFFAOYSA-N 351.450 4.735 30 50 FJEA Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1[C@@H](c2ccccc2)C1(C#N)C#N 6187471 BDYYPLPCRMSQLT-MSOLQXFVSA-N 369.449 4.748 30 50 FJEA COc1ccc(C(=O)/C=C/Nc2ccc(Br)c(Cl)c2)cc1 1215567 LZAGRLAAWWKHKO-CMDGGOBGSA-N 366.642 4.920 30 50 FJEA CC1(C)CCC(/N=C(/O)[C@@H]2C[C@@]23CCOc2ccccc23)(C(=N)O)CC1 328842198 HYJMMZXQYVUCAC-MGPUTAFESA-N 356.466 4.558 30 50 FJEA CC(C)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc1 5822282 LFKZTYIYLDYKRM-RGVLZGJSSA-N 356.882 4.893 30 50 FJEA CC(C)Oc1ccc(-c2[nH]c3c(C#N)cnn3c2NC2CCCCC2)cc1 6768470 NDIIEWBWRLCUIP-UHFFFAOYSA-N 363.465 4.733 30 50 FJEA C=CCN(Cc1ccc(C)s1)C(=O)c1ccc(CCC(C)(C)O)cc1 952961008 ZEZMVFAIKWCVKY-UHFFFAOYSA-N 357.519 4.588 30 50 FJEA N#Cc1ccccc1Oc1nccc(-c2sccc2Br)n1 2325723073 HTUFUGPWMSMPOT-UHFFFAOYSA-N 358.220 4.632 30 50 FJEA C#C[C@]1(O)CCC[C@H](Nc2cc(C(F)F)nc3ccc(Cl)cc23)C1 2325874452 NDBBXVFRELQTKS-SGTLLEGYSA-N 350.796 4.545 30 50 FJEA C=C(C)COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1 1193275 MLLOXWGNZHVLKX-WQRHYEAKSA-N 353.805 4.639 30 50 FJEA Cc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)s1 1473646 JLULVTDEPOTHNP-REZTVBANSA-N 369.302 4.793 30 50 FJEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)c1 1478869 UIVSZPSLILRLGV-CIAFOILYSA-N 360.442 4.657 30 50 FJEA Cc1ccc(NC2=C(NC3CCCCC3)C(=O)c3ccccc3C2=O)cc1 16156461 UVYWHYCENOAAQB-UHFFFAOYSA-N 360.457 4.620 30 50 FJEA CC[C@@H](C)c1ccc(-c2c(C)sc(N3C(=O)C=C(C)C3=O)c2C#N)cc1 20572957 MMLPBKIHIAGGGR-GFCCVEGCSA-N 364.470 4.928 30 50 FJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C)cc1)Nc1ccccc1-2 2874120 ICCJCNVOIZVRRZ-SFHVURJKSA-N 362.458 4.628 30 50 FJEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)c1ccco1 328608173 YJYNSWNLOPGQLU-FTRWYGJKSA-N 365.433 4.569 30 50 FJEA C=CCn1c(SCc2ccc(OC)cc2)nnc1-c1cccc(C)c1 1077040 HYIKMDVTXKBFJC-UHFFFAOYSA-N 351.475 4.740 30 50 FJEA O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N/Nc2ccccc2)c([N+](=O)[O-])c1 29763730 KFXSWWMDCILEOR-JXLCAQNNSA-N 354.366 4.629 30 50 FJEA N#CCCCOc1cccc(CN2CC(Cc3ccccc3Cl)C2)c1 328594863 DYTGBPSHVYCIRQ-UHFFFAOYSA-N 354.881 4.697 30 50 FJEA CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1 756412 DHRCGSGYUDEBRJ-UHFFFAOYSA-N 366.457 4.792 30 50 FJEA Cc1cc(-c2csc(NC=C3C(=O)c4ccccc4C3=O)n2)ccc1F 2549864 VLWOTLZBPJSAFI-UHFFFAOYSA-N 364.401 4.633 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1C(=O)O 5302861 CANSTIUMXIJAOG-FQEVSTJZSA-N 362.429 4.607 30 50 FJEA N=C1O[C@@H](c2ccccc2)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1 19834392 FJAMSOBELZNVFN-XSCYCLIQSA-N 369.428 4.671 30 50 FJEA C[C@@]12CC[C@@]3(C)[C@]4(C)CCC(=O)C=C4CC[C@]3(C)[C@@]1(C)CC[C@H]2C(=O)CO 254440866 LVQXUOUMCMUUEH-HXRIWQBCSA-N 372.549 4.866 30 50 FJEA O=C1C(=Cc2ccc(OCc3cccc(F)c3)cc2)C(=O)c2ccccc21 980604 WPJXBFKMIAFYLM-UHFFFAOYSA-N 358.368 4.867 30 50 FJEA C=CCSc1ncnc2c1sc1nc(C)c3c(c12)CC(C)(C)OC3 1764837 CDQXJWGOYGUSMM-UHFFFAOYSA-N 357.504 4.677 30 50 FJEA CCc1ccc(NC(=O)CSc2nc(C)c(Cl)c(C)c2C#N)cc1 4754021 CFTVJBRSNWWNAZ-UHFFFAOYSA-N 359.882 4.517 30 50 FJEA CCCOc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 1866354 AJIJJPFZULVGLE-ZDUSSCGKSA-N 354.475 4.786 30 50 FJEA C=CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccccc1)Nc1ccccc1-2 2882676 AOGXTVJHVPHMIC-HHNLSAEISA-N 374.469 4.661 30 50 FJEA CCSC1=N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)S1 4755411 HMHCEAGUHXFMFK-ZROIWOOFSA-N 374.443 4.887 30 50 FJEA CCOC1=CC(=C2C=CC(=O)C(OC)=C2)C=C(OCC)c2c(C)oc(C)c21 334156957 LUBMSECSEHCORK-UHFFFAOYSA-N 368.429 4.631 30 50 FJEA COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccccc1 942710 YIAKZELMJZETQR-UHFFFAOYSA-N 370.404 4.737 30 50 FJEA CCCCCCCOc1ccccc1NC(=O)O[C@H]1CN2CCC1CC2 95828144 JGWRUUQLWNQWLG-FQEVSTJZSA-N 360.498 4.679 30 50 FJEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccnc4ccccc24)CC(=O)O3)C1=O 217891225 FGENQVWOGUHUMB-MRXNPFEDSA-N 371.392 4.545 30 50 FJEA biogenic CCCOc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 4910076 VDSBAWPVVAVEPD-DEDYPNTBSA-N 352.463 4.587 30 50 FJEA CCCCCCCOc1cccc(NC(=O)O[C@@H]2CN3CCC2CC3)c1 101011847 ILWDVAJJVUHWJP-HXUWFJFHSA-N 360.498 4.679 30 50 FJEA Cc1nc(CC(=O)Nc2sc3c(c2C#N)CCCCCC3)c(C)s1 151186157 JQZAFNAQPXWADF-UHFFFAOYSA-N 359.520 4.533 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc2c(c1)OCO2 18190060 ZQKBFEWLMICUNK-NRFANRHFSA-N 362.429 4.637 30 50 FJEA Brc1cccc(/N=C/Nc2cccc(Br)c2)c1 23279771 ODTDHHSGYOOYKK-UHFFFAOYSA-N 354.045 4.984 30 50 FJEA Cc1cc2c(cc1C)[n+](CC(=O)c1ccc(F)cc1)cn2Cc1ccccc1 4542267 CTXNERBMYXOXHF-UHFFFAOYSA-N 373.451 4.616 30 50 FJEA C=CCn1c([C@H]2CC(=O)N(c3cccc4ccccc34)C2)nc2ccccc21 703983 STLHMMCAMMZZJY-SFHVURJKSA-N 367.452 4.896 30 50 FJEA O=C(O)c1ccccc1/N=C/c1ccc(/C=N/c2ccccc2C(=O)O)cc1 2163655 LMXLVSAFBJFOOU-RNIAWFEPSA-N 372.380 4.584 30 50 FJEA C=C(C)COc1ccccc1NC(=O)N[C@@H](c1ncccc1C)C1CC1 96139223 GCNLTZDYHJQAKD-HXUWFJFHSA-N 351.450 4.618 30 50 FJEA CCCCC(=O)Nc1ccc(NC(=O)c2cc(F)cc(C#N)c2)cc1Cl 822815952 MCKHREWTQGSFHV-UHFFFAOYSA-N 373.815 4.732 30 50 FJEA O=C1C(Nc2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21 4093795 ZFDAIEDWEGTNPW-UHFFFAOYSA-N 366.848 4.529 30 50 FJEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccccc1 5006392 MJCVLPRRKXGFLX-COQWWTOASA-N 360.457 4.511 30 50 FJEA N#Cc1c(Nc2cccc(F)c2)sc(C(=O)c2ccc(Cl)cc2)c1N 1432411 PVYDXTDAZHYEQN-UHFFFAOYSA-N 371.824 4.969 30 50 FJEA Cc1nc2c(cc1C(=O)/C=C/c1ccc(Br)cc1)CCCC2 4020224 UGBVQJDTOZWKNQ-DHZHZOJOSA-N 356.263 4.927 30 50 FJEA CCc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccc(F)cc2)c1C#N 13328549 HFRMFLMQODHXFQ-UHFFFAOYSA-N 369.421 4.845 30 50 FJEA Cc1cccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)c1 6815701 SDAIMWRKBMFIQK-VCHYOVAHSA-N 373.279 4.561 30 50 FJEA Cc1cc(OCc2ccc(/C=C/C(=O)c3ccnn3C)o2)cc(C)c1Cl 6922079 PDKRHJYNHAJOEI-VOTSOKGWSA-N 370.836 4.758 30 50 FJEA CC#CCN(Cc1ccco1)Cc1nc(-c2cc(F)ccc2F)oc1C 19720461 MJRCEYRHHGDASA-UHFFFAOYSA-N 356.372 4.547 30 50 FJEA CCCCC(C)(C)[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 27639076 MOTPSJUHMGPRFZ-XTFNYULASA-N 362.510 4.692 30 50 FJEA in-vitro O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(ccc3ncccc13)N2 1079947 XADSPRKQPAMPHK-OAQYLSRUSA-N 370.408 4.528 30 50 FJEA CCCc1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCO3)c2C#N)cc1 13328568 OUFMVCOJLLOEHX-QGZVFWFLSA-N 354.475 4.665 30 50 FJEA COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2sccc2C)C1=O 1090837 UUWSIYUKRXXQSB-GDNBJRDFSA-N 373.861 4.587 30 50 FJEA O=S(=O)(/N=C(\Nc1cccc(Cl)c1)c1ccccc1)c1ccccc1 6229166 NYHHQMCNRZRKPI-UHFFFAOYSA-N 370.861 4.588 30 50 FJEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(Cl)cccc2Cl)n1 1216131 MEKFSHWEXZFITL-UHFFFAOYSA-N 366.273 4.608 30 50 FJEA C=CCCC(=O)N1CCC[C@H](c2[nH]ncc2-c2cccc3ccccc23)C1 12050308 VAWXICQOXHJDIJ-SFHVURJKSA-N 359.473 4.902 30 50 FJEA N#Cc1c(N=C(O)[C@H]2C[C@@]23CCOc2ccccc23)sc2c1CCCC2 329739726 VADHVNRFTVWFSW-IIBYNOLFSA-N 364.470 4.827 30 50 FJEA C#CCCC1(CCC(=O)N[C@H](C)c2ccc(-c3csc(C)n3)cc2)N=N1 1875381747 GMKGSOYOCSKHDW-CQSZACIVSA-N 366.490 4.651 30 50 FJEA Clc1ccccc1CN1CCN(/N=C/c2cccc3ccccc23)CC1 19626266 IAJVUCMQBKWXSC-LFVJCYFKSA-N 363.892 4.645 30 50 FJEA CCCC(NCc1ccccc1)=C1C(=O)CC(C[C@H](C)SCC)CC1=O 100457125 GZLLZUHZKAGYQF-ATNAJCNCSA-N 373.562 4.910 30 50 FJEA COc1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1 4252496 HRQZDRHJMSZPNM-QPJJXVBHSA-N 367.626 4.713 30 50 FJEA COc1ccc(CSCC/N=C(/S)Nc2ccccc2)cc1Cl 13523015 IIBGMLFTVJEWFU-UHFFFAOYSA-N 366.939 4.980 30 50 FJEA N#Cc1cccc(Oc2cccc(Oc3cccc(C#N)c3C#N)c2)c1C#N 639061 VJHHZSMAQVZBKG-UHFFFAOYSA-N 362.348 4.758 30 50 FJEA O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(ccc3ncccc13)N2 4757622 UTQDTNDYDBNFNP-HXUWFJFHSA-N 371.396 4.708 30 50 FJEA CCS[C@H](C)C[C@H]1CC(=O)C(/C(CC)=N/OC/C=C/Cl)=C(O)C1 13539397 SILSDTWXNBZOGF-GFAOMVDESA-N 359.919 4.844 30 50 FJEA in-vitro CC[C@@H](C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C#N)c1ccccc1 4144402 RZTXQRIPXGEXHZ-OAHLLOKOSA-N 370.474 4.626 30 50 FJEA O=[N+]([O-])c1ccc(NN=C2CC34CC=CCC3(CC=CC4)C2)c([N+](=O)[O-])c1 45070906 JYMZZXZIZXKHJO-UHFFFAOYSA-N 368.393 4.738 30 50 FJEA C[C@@H](OC(=O)c1ccc(Oc2ccc(CC#N)cc2)cc1)c1cncs1 2325715283 SZGLMEBJXWDXJX-CQSZACIVSA-N 364.426 4.919 30 50 FJEA C=CCOc1ccc(CNc2ccc(NC(=O)CCC)cc2)cc1OC 2859507 HNCQQFVDMDWKKL-UHFFFAOYSA-N 354.450 4.611 30 50 FJEA O=C(O/N=C(/c1ccccc1)c1ccccn1)C12CC3CC(CC(C3)C1)C2 4844887 ZYDOYLYHLBOKCW-DAFNUICNSA-N 360.457 4.594 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1cccs1 19461114 OUAGFBJNDYEIMS-RBUKOAKNSA-N 361.466 4.790 30 50 FJEA Cc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)s1 239121170 JLULVTDEPOTHNP-UHFFFAOYSA-N 369.302 4.793 30 50 FJEA O=C1N/C(=N\Nc2ccccc2)S/C1=C\c1ccc(Cl)cc1Cl 2893178 COWZMEDQZGLUBZ-ZSOIEALJSA-N 364.257 4.580 30 50 FJEA C=CCCc1ccccc1NC(=O)CCNC(=O)c1ccc2ccccc2c1 225712909 SUTDVWRCTKILII-UHFFFAOYSA-N 372.468 4.717 30 50 FJEA COc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl 4663652 XIELKHZNWKAMOF-VOTSOKGWSA-N 367.188 4.719 30 50 FJEA COc1ccc(Sc2nc(SC)nc(-c3ccccc3)c2C#N)cc1 1387593 YASFANUYKCGDGQ-UHFFFAOYSA-N 365.483 4.897 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(C(=O)O)cc1 5250067 LHHKWANIKWIUEI-FQEVSTJZSA-N 362.429 4.607 30 50 FJEA Cc1cc2c(cc1C)O[C@H](/C(O)=N/[C@@H](C)c1ccc3ncsc3c1)C2 330127919 JGFRAJOCMMOOKO-UGSOOPFHSA-N 352.459 4.934 30 50 FJEA O=C(Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)c1ccc(F)cc1 2257295 VUOXCXJGYLWLGK-UHFFFAOYSA-N 372.351 4.508 30 50 FJEA Cc1ccc(/C(=N\O)c2oc3c(C)c4oc(=O)cc(C)c4cc3c2C)cc1 12447464 TTXHLRLFRMLKRI-FCDQGJHFSA-N 361.397 4.999 30 50 FJEA biogenic C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CSc1ccncc1 55154497 JHRKUKWLFNABCK-QUCCMNQESA-N 350.487 4.648 30 50 FJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 2055373 OCCZJOKETJTYRD-NRFANRHFSA-N 367.489 4.696 30 50 FJEA Cc1ccccc1OCC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 4865367 PTVLNJBLNOFRAO-DTQAZKPQSA-N 371.436 4.909 30 50 FJEA CCn1cc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3F)o2)c(C)n1 6490236 RQXQGSDHPIFEDB-BQYQJAHWSA-N 372.371 4.558 30 50 FJEA Cc1ccc(S(=O)(=O)OCCC(c2ccccc2)c2ccccc2)cc1 71770628 NENUCJVGUPDXPC-UHFFFAOYSA-N 366.482 4.923 30 50 FJEA in-vitro Clc1ccc(OCc2cccc3ccccc23)c(/C=N/n2cnnc2)c1 1182371 JYRKOZHVSNVRKD-BHGWPJFGSA-N 362.820 4.546 30 50 FJEA O=C(/C(=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1)c1ccccc1 4851375 UGMCACDHXHGQFK-JXAWBTAJSA-N 369.380 4.895 30 50 FJEA C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1cccc([N+](=O)[O-])c1 35653433 JYOYLJGUUPZCID-DEDYPNTBSA-N 352.419 4.863 30 50 FJEA Sc1nnc(-c2ccccc2)n1N=Cc1cccc(Oc2ccccc2)c1 239030693 CHNDRCISMBGTPO-UHFFFAOYSA-N 372.453 4.908 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1 753169 UGGUUWQHYLAINX-HXUWFJFHSA-N 363.417 4.817 30 50 FJEA COc1cccc(-c2n[nH]c(=S)n2/N=C/C(C)=C/c2ccccc2)c1 5789130 NYCAJPJPQHHCRC-NKSMKPMTSA-N 350.447 4.554 30 50 FJEA CCCCCCCCCCCCCCC[n+]1ccn(CC(=N)NO)c1 409415880 BLRSXFDYHBKILI-UHFFFAOYSA-N 351.559 4.823 30 50 FJEA C=CCOC(=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1Cl 3124497 NTRXXXIVUKQOIH-UHFFFAOYSA-N 350.201 4.589 30 50 FJEA CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 5103539 GDFBUXBQJKLOIE-OAQYLSRUSA-N 350.418 4.587 30 50 FJEA CCCCCCCCCCCCCCN(CCO)C(=O)CCCC(=O)O 100730491 CVIINHWZGWAXPR-UHFFFAOYSA-N 371.562 4.763 30 50 FJEA CCCCCOc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1 2588911 UGVKLIWWPNMURO-CPNJWEJPSA-N 356.451 4.652 30 50 FJEA COC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3C[C@@]3(C)O[C@]34C(C)=O)[C@]2(C)CC1 257358080 RMWYBSSDULCMCO-QRXKDVQYSA-N 356.506 4.816 30 50 FJEA CC(C)n1ncc2c1C[C@H](/N=C(/O)Nc1ccc(C3CCC3)cc1)CC2 330219019 PDZWHZUEPOWPGZ-LJQANCHMSA-N 352.482 4.615 30 50 FJEA Cc1cc(Cl)cc(Cl)c1O/C(O)=N/c1ccc(F)cc1[N+](=O)[O-] 4793975 KMJBABDZAFANLM-UHFFFAOYSA-N 359.140 4.974 30 50 FJEA Cc1c(C(=O)/C=C\c2ccc(COc3ccc(F)cc3Cl)o2)cnn1C 30851973 YWVFNVDYFSODHK-SREVYHEPSA-N 374.799 4.589 30 50 FJEA OC(=Nc1c[nH]nc1[C@@H]1CCCN(c2ccncc2Cl)C1)C1CCCC1 329482027 DPMKMBPBSNAWRZ-CQSZACIVSA-N 373.888 4.620 30 50 FJEA O=C1C[C@@H](c2ccoc2)CC(Nc2ccccc2)=C1C(=O)Nc1ccccc1 1151683 PRQKQWUGYCKFHB-KRWDZBQOSA-N 372.424 4.731 30 50 FJEA aggregator N#Cc1c2c(c(-n3cnc4ccccc43)n3c1nc1ccccc13)CCCC2 941790 CCSREQHPYKOPLE-UHFFFAOYSA-N 363.424 4.577 30 50 FJEA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)OCC#Cc1ccccc1 2325729972 LPEXPARMRLZKHA-ACCUITESSA-N 373.383 4.621 30 50 FJEA C=CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)nc12 1185418 JTGXFWGGGHKHBJ-UHFFFAOYSA-N 352.235 4.905 30 50 FJEA CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)/C=C/C(=O)O)c2C#N)cc1 2773539 RWEGWIMSGRLMHG-BZYZDCJZSA-N 368.458 4.688 30 50 FJEA CC(=O)c1ccc(Oc2ccc(C(=O)N(CCC#N)CC(C)C)cc2)cc1 761146219 AREHUSXOBRVECV-UHFFFAOYSA-N 364.445 4.693 30 50 FJEA COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(NCCc3cccs3)o2)cc1 1857799159 PIMQTJSRKASKSA-IRXDYDNUSA-N 365.458 4.542 30 50 FJEA COc1ccc([C@H]2C(=O)c3ccccc3/C2=N/c2cccc(C(C)=O)c2)cc1 101386451 UDFUTFFRVGCULD-RLSNPBTKSA-N 369.420 4.999 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2Cl)C[C@H]1c1cccc(C)c1 252482892 DPWBNFXULIGDAD-RXVVDRJESA-N 368.860 4.968 30 50 FJEA COc1ccc(OC)c(/C=C/C(=O)c2cc(Cl)c(O)c(Cl)c2)c1 48057036 CPJDLAYYPYAIAX-HWKANZROSA-N 353.201 4.612 30 50 FJEA Cc1ccccc1[C@H]1C(O)=NCCN1CC(O)=Nc1sc(C)c(C)c1C 329515196 MFUCXETYOXEKNR-SFHVURJKSA-N 371.506 4.583 30 50 FJEA COc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2Cl)c(OC)c1 1144663 UAJVWVSXTZJMIT-BQYQJAHWSA-N 352.217 4.819 30 50 FJEA Fc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 2360317 VPWBKNJDKQBJOX-UFWORHAWSA-N 367.236 4.562 30 50 FJEA Cc1nc(C2CC2)oc1C(=O)Nc1sc2c(c1C#N)[C@H](C)[C@@H](C)CC2 333904322 UIMHJUFWZDOADB-VHSXEESVSA-N 355.463 4.732 30 50 FJEA N#Cc1cccc(NC(Nc2cccc(C#N)c2)C(Cl)(Cl)Cl)c1 71766950 FRDPCPVAHOIRQO-UHFFFAOYSA-N 365.651 4.650 30 50 FJEA Fc1ccccc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 244712708 KVBPIEMYTZGDOT-UHFFFAOYSA-N 371.459 4.547 30 50 FJEA CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@@H]3CC[C@@]12C 257355902 DKDMFHJMQAAUII-IKHZUOOQSA-N 362.485 4.788 30 50 FJEA COc1ccc(N/C=C/C(=O)c2cc(Cl)sc2Cl)cc1OC 100309741 JFHAPUJXTAIKIZ-AATRIKPKSA-N 358.246 4.881 30 50 FJEA CC(C)c1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc1 244795062 QYVBAMNHWODIHF-UHFFFAOYSA-N 355.913 4.615 30 50 FJEA CC1(C)CC(=O)C([C@@H]2c3ccccc3O[C@@H]3CC(C)(C)CC(=O)[C@H]23)=C(O)C1 5295537 VMISFGVZIWWBFS-DYXWJJEUSA-N 368.473 4.738 30 50 FJEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)(C)C)cc2)c1 5789581 NQKAOHKRDOPLKM-FYJGNVAPSA-N 366.490 4.796 30 50 FJEA CCOC(=O)c1ccc(NC2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1 6709940 UWGXMBORVSWFFP-MRXNPFEDSA-N 369.848 4.959 30 50 FJEA COc1ccc(C(=O)[C@@H]2C(=O)c3ccccc3/C2=N/c2ccccc2)cc1 106061302 GWRPHUTVLYHLJF-CCCHMHNHSA-N 355.393 4.511 30 50 FJEA COc1ccc(OC)c(-c2csc(N/N=C(\C)c3ccc(C)cc3)n2)c1 43761303 MINGGERWLPLQNK-HYARGMPZSA-N 367.474 4.972 30 50 FJEA Cc1ccccc1-c1cc(O)c2c(c1)CN(Cc1cccc(C#N)c1)CCO2 67852471 KHGSIOYPLZPCLD-UHFFFAOYSA-N 370.452 4.634 30 50 FJEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C(F)(F)F)cc1 6199517 CWAFVBUBJVELKE-UFFVCSGVSA-N 362.380 4.817 30 50 FJEA Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)[C@@H]1C[C@H]1c1ccco1 205069869 GOQHMQXGSLKPJV-PZISTFHUSA-N 360.866 4.608 30 50 FJEA Cc1noc(C)c1C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 2749586 AGTHXWXYQILABZ-LBPRGKRZSA-N 357.479 4.628 30 50 FJEA N#Cc1ccccc1-c1ccc(CN2CCC[C@@H](c3ccncc3)C2)cc1 1875338715 IRVLTJCALLIQIT-HSZRJFAPSA-N 353.469 5.000 30 50 FJEA Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3sccc3C#N)c2c1 1073614 IUAUCDGPLNTWIJ-UHFFFAOYSA-N 370.437 4.791 30 50 FJEA CCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3)o2)n1 6637294 DCZYSQCXINDZPJ-MDZDMXLPSA-N 356.809 4.625 30 50 FJEA CCOC(=O)c1ccc(NC2=CC(=O)C[C@@H](c3ccc(Cl)cc3)C2)cc1 6709937 UWGXMBORVSWFFP-INIZCTEOSA-N 369.848 4.959 30 50 FJEA C=CCC1(CC=C)CCCCN1Cc1nc(-c2ccc(OC)cc2)no1 12073616 UNEFZVAVDTWVPE-UHFFFAOYSA-N 353.466 4.622 30 50 FJEA C=CCn1c(COc2ccccc2)nnc1SCc1ccccc1C 17072957 KORQBRLDSKYXSJ-UHFFFAOYSA-N 351.475 4.644 30 50 FJEA CCc1c(/C(=N\O)c2ccc(C)cc2)oc2ccc3c(C)cc(=O)oc3c12 103674102 RKMPDOKLTWMRGW-ATJXCDBQSA-N 361.397 4.945 30 50 FJEA CSc1ccc([C@@H]2CC(O)=C3C(=O)CC(C)(C)C=C3C2(C#N)C#N)cc1 108258027 IYYXAXQAIGJODE-HNNXBMFYSA-N 364.470 4.667 30 50 FJEA N#Cc1ccc(-c2ccccc2Cl)n(Cc2c(F)cccc2Cl)c1=O 3051154 ITEIGYQBDYIHLP-UHFFFAOYSA-N 373.214 4.881 30 50 FJEA Cc1ccc(CN(CCC2=CCCCC2)C(=O)c2cc(C#N)cn2C)cc1 215559417 OGDVHFAXDPAZHZ-UHFFFAOYSA-N 361.489 4.738 30 50 FJEA CN(C)c1ccc(C=NN=Cc2ccc(N(C)C)cc2Cl)c(Cl)c1 257347310 DPNROQKODOXKPL-UHFFFAOYSA-N 363.292 4.578 30 50 FJEA C[C@H](Cc1ccccc1)/C(O)=N/CCc1nc(-c2ccc(Cl)cc2)n[nH]1 328591579 UQLQOMBXSJROLE-CQSZACIVSA-N 368.868 4.503 30 50 FJEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 642001 XIISKOBDMPFZPL-CGDAUVCTSA-N 360.538 4.878 30 50 FJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(CC)cc1 2796129 MVUCUFITIBHIFJ-NRFANRHFSA-N 367.489 4.560 30 50 FJEA N#Cc1csc(-c2nc(C3(c4cccc(Br)c4)CC3)no2)c1 442604265 XOTRVGGVVAXVLH-UHFFFAOYSA-N 372.247 4.512 30 50 FJEA Cc1nc(N/N=C/c2ccc(OC(F)F)cc2)c2c3c(sc2n1)CCC3 5259078 MQOIJXOCMAIOGT-ZVBGSRNCSA-N 374.416 4.536 30 50 FJEA CCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1 238809362 QOUBQGAGYOVSAO-KESTWPANSA-N 361.485 6.241 30 50 FJEA COCCC[C@H]1CCCN(C(=O)c2cccc(-c3ccccc3C#N)c2)C1 426526486 UFAVIUYZVRRPCL-GOSISDBHSA-N 362.473 4.504 30 50 FJEA Fc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 252429498 VPWBKNJDKQBJOX-UHFFFAOYSA-N 367.236 4.562 30 50 FJEA O/C(C[C@H](c1ccccc1)C(F)(F)F)=N/CCOc1cncc(Cl)c1 328589958 OCXRXDVJUGRHBE-OAHLLOKOSA-N 372.774 4.807 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])s1 1201301 WJAGPGZQTFHZMS-GOSISDBHSA-N 369.446 4.878 30 50 FJEA N#Cc1c(NC(=O)c2cccc(Br)c2)sc2c1CCCC2 1228959 JFEYSQABDNSRNL-UHFFFAOYSA-N 361.264 4.513 30 50 FJEA FC(F)(F)c1ccccc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1 1740133 BEKZQSZTOFIQAG-YDZHTSKRSA-N 367.802 4.515 30 50 FJEA CCOC(=O)c1cc(C#N)c(Oc2ccc(F)cc2)nc1-c1ccccc1 3104588 YYEWCRJAUKIKEQ-UHFFFAOYSA-N 362.360 4.728 30 50 FJEA Fc1ccc(-c2nnc(S)n2/N=C/c2cccc(Cl)c2Cl)cc1 6083910 HKVLCMDYHBXMPJ-UFWORHAWSA-N 367.236 4.562 30 50 FJEA O=c1c2c(ncn1/N=C/c1ccccc1)-c1ccccc1CC21CCCCC1 1743760 CVHCJJPSWYHVMK-WGOQTCKBSA-N 369.468 4.551 30 50 FJEA Cc1noc(C)c1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 2749587 AGTHXWXYQILABZ-GFCCVEGCSA-N 357.479 4.628 30 50 FJEA N#CC[C@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1)c1ccccc1 225415472 RHYZHBJUXRQQRS-RTBURBONSA-N 373.456 4.621 30 50 FJEA CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2ccc(F)cc2)cc1 239165155 NOPGTYGHUFTPRW-UHFFFAOYSA-N 354.454 4.553 30 50 FJEA C=CCCC(=O)N1CC[C@]2(CCCN(Cc3ccc(C(C)C)cc3)C2)C1 12005642 WBJMPAODFPUHKE-QHCPKHFHSA-N 354.538 4.591 30 50 FJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl 100436060 SWNZLJOGBMQQQS-SFHVURJKSA-N 373.880 4.507 30 50 FJEA O=C1ON=C(c2ccccc2)/C1=C/C1=C(OCc2ccccc2)C=CCC1 220977930 BWCWTKVXJFYNHG-HKWRFOASSA-N 357.409 4.695 30 50 FJEA CCOc1ccc(N=C(C)C=C2SC[C@](C)(O)N2c2ccccc2)cc1 1857666613 HSJFXOXQMDHTDY-NRFANRHFSA-N 368.502 4.981 30 50 FJEA Cc1ccc([C@]23C[C@H]2CN(C(=O)Nc2ccc(CC#N)cc2Cl)C3)cc1 2325781578 KOJVHGQZDNIALH-LAUBAEHRSA-N 365.864 4.520 30 50 FJEA N#Cc1c2c(c(Sc3ccccn3)n3c1nc1ccccc13)CCCC2 1423885 QZBDRVQNFUTIBL-UHFFFAOYSA-N 356.454 4.784 30 50 FJEA Fc1cccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c1 239203515 SNQQGVHEVKNRLW-UHFFFAOYSA-N 367.236 4.562 30 50 FJEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(CC)cc3)nc21 20604645 SBFNLRZSTLNNJO-UHFFFAOYSA-N 373.428 4.807 30 50 FJEA CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 60292260 PSHXNVGSVNEJBD-IBGZPJMESA-O 372.570 4.780 30 50 FJEA in-vitro Cc1ccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc1 239009579 AVZNIVXABVXAMP-UHFFFAOYSA-N 350.491 4.722 30 50 FJEA Cc1cc(C)c(NC(=O)CSc2nc(C)c(Cl)c(C)c2C#N)c(C)c1 4743189 KSIIKDMAIPCQKT-UHFFFAOYSA-N 373.909 4.880 30 50 FJEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccccc1 5006390 MJCVLPRRKXGFLX-SGILYVANSA-N 360.457 4.511 30 50 FJEA COc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)c(C)s2)c(F)c1 5678574 YJYHUTMUHZBYGS-UFFVCSGVSA-N 359.401 4.851 30 50 FJEA Cc1c(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc([N+](=O)[O-])c1C 713949 YEUXNIRNDFCGOD-UHFFFAOYSA-N 373.364 4.934 30 50 FJEA C=CCNC(=O)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1 2082548 GTKYQVDENLGWQH-UHFFFAOYSA-N 365.436 4.880 30 50 FJEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1cccnc1 2990998 RDZSDGPDQFFWKH-QFIPXVFZSA-N 355.441 4.939 30 50 FJEA Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)o1 16225677 BFRBHNRLZDITOD-PDGQHHTCSA-N 374.352 4.508 30 50 FJEA O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc(F)cc1 6252563 MBCXQKKFNWMAQL-UHFFFAOYSA-N 369.419 4.725 30 50 FJEA O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S[C@@H]1Cc1ccc(F)cc1 5649523 VOYKBPRMDKPXAU-CQSZACIVSA-N 369.248 4.594 30 50 FJEA O=S(=O)(/N=C(\Nc1ccccc1)c1ccc(Cl)cc1)c1ccccc1 15856773 QHGTVUBKYDTFIT-UHFFFAOYSA-N 370.861 4.588 30 50 FJEA Cc1cc(C)c2[nH]c(C(=O)N3CCC(C#N)(c4ccccc4)CC3)c(C)c2c1 91645224 LJHSVLWQKFGXEE-UHFFFAOYSA-N 371.484 4.791 30 50 FJEA CN(C)c1ccc(/C=C2/Sc3ccccc3C2=O)cc1Br 809250 HXDAARREVCPLEA-MHWRWJLKSA-N 360.276 4.845 30 50 FJEA Cc1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1 6814254 UICAMOKRPDLIBK-VCHYOVAHSA-N 373.279 4.561 30 50 FJEA CCC(C)(C)C1CCC(C/C(O)=N/[C@H]2CCO[C@@H]2c2nccn2C)CC1 328667027 DEAWRTNBVJMRCC-AKSNENBUSA-N 361.530 4.839 30 50 FJEA CC(=O)O[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 254869946 PDVBJOFBNYIZJE-VBDCWYQGSA-N 356.506 4.862 30 50 FJEA C[C@@H](CCCC(C)(C)O)CC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 849973 FOGGRDCDRFFHNY-AWEZNQCLSA-N 360.494 4.614 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1nc2ccccc2[nH]1 4004258 VJXVDUMAVHNDDF-FQEVSTJZSA-N 358.445 4.785 30 50 FJEA CCCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1 5892754 DBDBIKKFWAACNL-DEDYPNTBSA-N 352.463 4.587 30 50 FJEA Oc1ccc(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 4947102 HPIQUAZAWRCDHB-LFVJCYFKSA-N 366.424 4.962 30 50 FJEA C=CCC(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 14949124 NRELPMIOKADINH-UHFFFAOYSA-N 368.565 4.597 30 50 FJEA C[C@@H](CCC#N)Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 170605529 YGJKQQLIRGJBMO-HNNXBMFYSA-N 366.465 4.917 30 50 FJEA CC(C)(C)[C@H](Cc1ccccc1C(F)(F)F)/N=C(/O)[C@@H]1CCC(O)=N1 328596283 AWQIOENIULIXOK-KBPBESRZSA-N 356.388 4.738 30 50 FJEA C=C(C)C(=O)Nc1ccc(-c2nc3cc(NC(=O)C(=C)C)ccc3o2)cc1 822260 QQFRWRMLRVBTNK-UHFFFAOYSA-N 361.401 4.524 30 50 FJEA C=CCn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCCC3 854233 CYXAQGCZUBYVAE-UHFFFAOYSA-N 368.527 4.815 30 50 FJEA CC(=O)[C@H](C)Sc1nc2c(c(C(F)(F)F)c1C#N)CCCCCC2 4450410 OBVNVIADHHWVOF-NSHDSACASA-N 356.413 4.701 30 50 FJEA Cc1ccc(CN2CCN(/N=C/c3ccc(-c4ccccc4)cc3)CC2)cc1 19834190 OJJQFQWIMMDKOB-LGUFXXKBSA-N 369.512 4.814 30 50 FJEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc4ncccc4c2)CC(=O)O3)C1=O 217599028 PXCAGTOULZTDNX-MRXNPFEDSA-N 371.392 4.545 30 50 FJEA biogenic Cc1cnc(Br)c(N/C(O)=N/[C@H](C)c2ccc(F)cc2F)c1 328594014 JAJRZXNBQQCECD-SECBINFHSA-N 370.197 4.518 30 50 FJEA OC(=Nc1ccc2nc(Cl)sc2c1)c1ccc(C(F)(F)F)nc1 328595469 VYNBYXLQNGRHPQ-UHFFFAOYSA-N 357.744 5.000 30 50 FJEA Cc1ccc(C(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1 1446058 YKQHJECBSUHWIX-UHFFFAOYSA-N 357.413 4.923 30 50 FJEA FC(F)(F)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1 2318320 LABOTLKXMRLBCB-KEBDBYFISA-N 354.401 4.889 30 50 FJEA Cc1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1C 4998514 QGCFINZBSGFFMR-UHFFFAOYSA-N 364.470 4.551 30 50 FJEA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(F)cc2)cc1 2244533 NOPGTYGHUFTPRW-CIAFOILYSA-N 354.454 4.926 30 50 FJEA Cc1cccc(COc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2)c1 4655950 QORVIVALWFHSGW-HYARGMPZSA-N 361.401 4.928 30 50 FJEA C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(F)cc1 19849115 VQUFBKVUOPSCKJ-XIEYBQDHSA-N 361.464 4.521 30 50 FJEA C[C@@H]1CCCC[C@@H]1N/C=C1/Nc2ccc(Br)c(Cl)c2C1=O 100152728 FZRRFBNWMOBSBK-QMNRKCHLSA-N 369.690 4.720 30 50 FJEA N#CCCCCCC(=O)N1CCC(c2ccccc2)(C(F)(F)F)CC1 2325792677 CSAGBBWPPQJVBR-UHFFFAOYSA-N 352.400 4.583 30 50 FJEA O=S(=O)(/N=C(/Sc1ccccc1)c1ccccc1)c1ccccc1 13468194 IDXQKDHOBOVGDE-FMQUCBEESA-N 353.468 4.614 30 50 FJEA Cl/C(C=NN1CCN(Cc2ccccc2Cl)CC1)=C\c1ccccc1 245238552 UCTUKMAOYUINRI-TUNHWAAVSA-N 374.315 4.723 30 50 FJEA COc1ccc2c(c1)[C@@H](C(=O)Nc1cc(C(C)(C)C)sc1C#N)CC2 331727337 OAGIUNLMOBCHNA-AWEZNQCLSA-N 354.475 4.594 30 50 FJEA C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 19833928 YPTJQBPKWFJWET-PXLXIMEGSA-N 362.304 4.535 30 50 FJEA CCCCCCCCCCC/C=C/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 113490978 BUBHHSHBKWNLLG-CLHDZIPGSA-O 370.554 4.556 30 50 FJEA in-vitro N#Cc1ccc(C(=O)Nc2cccc(Cl)c2N2CCCCC2)c(F)c1 5049969 VRGAOEPGPZNXIK-UHFFFAOYSA-N 357.816 4.593 30 50 FJEA O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(Cl)cc1Cl 5673629 UJCSBDSDBQOXRH-UHFFFAOYSA-N 356.179 4.514 30 50 FJEA O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccccc1 5738556 GDCLESOZDYPWAS-UHFFFAOYSA-N 351.429 4.586 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccc(CC)cc1 170615262 YVVCHBUKICQKKW-GMAHTHKFSA-N 362.469 4.877 30 50 FJEA FC(F)(F)c1ccc(C#CCNc2ccc(-c3cncnc3)cc2)cc1 443542625 NNFLSPVRNVVGCX-UHFFFAOYSA-N 353.347 4.626 30 50 FJEA COc1ccccc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2 1438826 QFHVUHTWUFMICL-QHCPKHFHSA-N 356.425 4.917 30 50 FJEA COc1cc(OC)c(/C=C/C(=O)c2ccc(C)cc2)cc1Br 4177965 VKYIZTPDMFQREP-CMDGGOBGSA-N 361.235 4.671 30 50 FJEA CC(C)C[C@H]1CC(=O)C=C(Nc2ccccc2I)C1 33808218 BVYJPDJMXXUESC-GFCCVEGCSA-N 369.246 4.612 30 50 FJEA CC(=O)Nc1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccc(C#N)cc1)N2 217685667 OILWODRAFQCEER-XWPMNIEDSA-N 357.457 4.813 30 50 FJEA C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 754048 VTWZVPSUQIDJTB-UHFFFAOYSA-N 368.527 4.994 30 50 FJEA N#Cc1cccc(-c2c(-c3ccccc3)ncn2Cc2ccc(CO)cc2)c1 65370421 CICKWULMCRPNSX-UHFFFAOYSA-N 365.436 4.629 30 50 FJEA C/C(O)=N/[C@H](Cc1c[nH]c2ccccc12)/C(O)=N/[C@@H]1CC[C@@H]2CCC[C@@H]2C1 329743824 QGVWUUJYXIFAIZ-LTVCHDBBSA-N 367.493 4.981 30 50 FJEA O=C1C(=CNc2ccccc2F)Nc2ccc(Br)c(Cl)c21 2049286339 JXBVQHQRJPIBHW-UHFFFAOYSA-N 367.605 4.803 30 50 FJEA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2 4547690 DONTYOQSOGRIOY-XYOKQWHBSA-N 358.393 4.890 30 50 FJEA N#Cc1cnn2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc12 2766624 OFNOSWRDFIKRQO-UHFFFAOYSA-N 357.122 4.594 30 50 FJEA C=CC[C@]1(c2nnc(-c3ccccc3)o2)CCCN1C(=O)OC(C)(C)C 170618883 MZHSDXITTKZTIK-HXUWFJFHSA-N 355.438 4.539 30 50 FJEA Cc1cc(-c2cccc(C(=O)N3CCC[C@H](C#N)C3)c2)c2ccccc2n1 299760777 RGAAOEPQMLFNBF-QGZVFWFLSA-N 355.441 4.586 30 50 FJEA C=CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N 17440991 NDUGPIMJRINQGZ-UHFFFAOYSA-N 364.348 4.646 30 50 FJEA aggregator CCN(Cc1ccccc1)c1ccc(CN2CCC(F)(C#N)CC2)cc1 2325734567 FQNZOTQLQPDTLM-UHFFFAOYSA-N 351.469 4.541 30 50 FJEA C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1Cl 1049310 RRLSTGQRXKDYIQ-UHFFFAOYSA-N 366.877 4.948 30 50 FJEA O=S(=O)(/N=C(\Nc1ccccc1)c1ccccc1Cl)c1ccccc1 4998499 LPNKHKFEOIFIPT-UHFFFAOYSA-N 370.861 4.588 30 50 FJEA C=CCSc1nc2c(c(=O)n1CC=C)C1(CCCC1)Cc1ccccc1-2 2095559 FFCLSEAAZMTRLF-UHFFFAOYSA-N 364.514 4.742 30 50 FJEA biogenic O=[N+]([O-])c1cc(/N=C\Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl 4825241 KMVCESCQAHOQHX-UHFFFAOYSA-N 355.137 4.582 30 50 FJEA CCOc1cc(/C=N/Nc2ccccc2)ccc1OCc1ccccc1C#N 5093049 WTOZAFFSYBGSBO-PCLIKHOPSA-N 371.440 4.982 30 50 FJEA C=CCOc1ccc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1 2844792 FDJZGVPDXDHMAG-STZFKDTASA-N 355.393 4.749 30 50 FJEA COc1ccc(O)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 4166400 HJOXXCYDDPBJNJ-OAQYLSRUSA-N 364.445 4.623 30 50 FJEA C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CC[C@H]1OC1(C)C 34043804 OOKSPQLCQUBEKU-INMULRNOSA-N 354.402 4.822 30 50 FJEA biogenic,in-vitro CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2Cc1ccccc1 635035 SJMYWNSKNHPETL-UHFFFAOYSA-N 363.501 4.735 30 50 FJEA S=C(N/N=C/c1c(Cl)cccc1Cl)Nc1cccc(Cl)c1 731219 WUKXCHQIWWJUCJ-QGMBQPNBSA-N 358.681 4.967 30 50 FJEA CN(C)c1ccc(C=N/N=C/c2ccc(N(C)C)cc2Cl)c(Cl)c1 1501047339 DPNROQKODOXKPL-GIUGNVQNSA-N 363.292 4.578 30 50 FJEA O=C1C(Cl)=C(NCc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21 100939766 ZBMSMCDVWWDMEJ-UHFFFAOYSA-N 366.631 4.613 30 50 FJEA OC(=Nc1nc(C2CC2)c(Cc2ccc(F)cc2)s1)C1CCC(O)CC1 329949584 LZNDUQQLHVKBNW-UHFFFAOYSA-N 374.481 4.890 30 50 FJEA C=CCN(C(=O)c1cccc2ccccc12)c1nnc(-c2ccncc2)s1 792835 HYJLFVLHVBFDOH-UHFFFAOYSA-N 372.453 4.586 30 50 FJEA Cc1ccc(N2CCC(N3CCC(C#N)(c4ccccc4)CC3)CC2)cc1 1506415425 BQTBUAGROROZLF-UHFFFAOYSA-N 359.517 4.521 30 50 FJEA C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(C)C)C2 12571921 OCAJLBCWHLCQDU-UHFFFAOYSA-N 355.503 4.728 30 50 FJEA COc1ccc(Nc2ccc(N/C(S)=N\Cc3ccco3)cc2)cc1 13518791 RSSWAHJYFRJZNK-UHFFFAOYSA-N 353.447 4.930 30 50 FJEA CCOc1cc(/C=C2\S/C(=N/c3ccccc3C)N=C2O)ccc1O 6783971 FDCDJCPFWFUXJK-BOPFTXTBSA-N 354.431 4.831 30 50 FJEA N#CC[C@@H](CC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1)c1ccccc1 225415430 RHYZHBJUXRQQRS-OALUTQOASA-N 373.456 4.621 30 50 FJEA Fc1cccc(Cl)c1/C=N/n1c(S)nnc1-c1ccccc1Cl 9109632 PNBZGQAFMLVOJE-UFWORHAWSA-N 367.236 4.562 30 50 FJEA Cc1cc2c(cc1C)[C@]1(CCO2)C[C@H]1/C(O)=N/C(C)(C)c1nccs1 328606195 QRVJIXWIBYGDCR-YWZLYKJASA-N 356.491 4.692 30 50 FJEA C=C(C)CSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 1146552 YIBOTQBPTGWJNZ-UHFFFAOYSA-N 357.504 4.759 30 50 FJEA O=C(Nc1cccc(C(F)(F)F)c1)c1c(F)c(F)c(F)c(F)c1F 2686725 OBXDOMAAJKUHBE-UHFFFAOYSA-N 355.184 4.653 30 50 FJEA CSc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1 4684687 ALKKTDYAZBOLDO-FQEVSTJZSA-N 361.470 4.780 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(/C=C/c2cccs2)C[C@H]1c1ccccc1 4906909 ZSFDHOKGKCVVCB-YDBWALOYSA-N 352.455 4.624 30 50 FJEA O=C1ON=C(c2ccccc2)/C1=C\c1ccc(OCc2ccccc2)cc1 2893356 QMUPHABYGOSATD-RCCKNPSSSA-N 355.393 4.610 30 50 FJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 5101009 VEUVRXSYNVWCIN-FQEVSTJZSA-N 352.459 4.665 30 50 FJEA Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1[C@@H](c2ccccc2)C1(C#N)C#N 6187534 BDYYPLPCRMSQLT-QZTJIDSGSA-N 369.449 4.748 30 50 FJEA C=CCN(Cc1ccccc1)N1C(=O)[C@H](c2ccccc2)c2ccccc21 44125109 OIJCQEBCUWNXJC-HSZRJFAPSA-N 354.453 4.768 30 50 FJEA Fc1ccc(-c2nnc(S)n2/N=C/c2c(Cl)cccc2Cl)cc1 7712387 GTIZYMNLOBPBCX-UFWORHAWSA-N 367.236 4.562 30 50 FJEA Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1 19947380 KHBVCBKZENBHCZ-UHFFFAOYSA-N 353.462 4.561 30 50 FJEA CC1(C)CC(=O)C=C(Nc2ccc(-n3cnc(Cl)c3Cl)cc2)C1 5190401 ZOQBNVBXZOKNNQ-UHFFFAOYSA-N 350.249 4.864 30 50 FJEA C=C(Br)Cn1c(-c2ccc(N(C)C)cc2)nc2ccccc21 13647992 XTAFZWBPSOOJPR-UHFFFAOYSA-N 356.267 4.678 30 50 FJEA N#CC1CCC(CNC(=O)N2CCC(c3cccc(Cl)c3)CC2)CC1 332081264 LOVLFLCWRYOKFP-UHFFFAOYSA-N 359.901 4.559 30 50 FJEA O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])Nc1ccc3ncccc3c12 709332 LBYXSLYDHDZVSY-QFIPXVFZSA-N 371.396 4.816 30 50 FJEA CCCOc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc1 5892781 ONCDREVDYRLKEU-UDWIEESQSA-N 372.881 4.558 30 50 FJEA CCCSC1=N/C(=C\c2ccc(N(CC)CC)cc2OC)C(=O)S1 4913087 XLOCWQRQEDPTGA-PTNGSMBKSA-N 364.536 4.655 30 50 FJEA Cc1ccc(Cl)c2ccc(N=C(O)c3coc(C4CCOCC4)n3)nc12 328815035 PJNHZZIWHBPNDQ-UHFFFAOYSA-N 371.824 4.715 30 50 FJEA N#CC(C#N)[C@H](CC(=O)c1cccs1)c1ccc(Br)cc1 626933 WXPQEZCPQJMQLZ-CQSZACIVSA-N 359.248 4.531 30 50 FJEA Cn1cc(C(O)=Nc2ccc3c(c2)C(=O)CCC3)c(C2CCCCC2)n1 330209509 BSVWIQNPBOJWTO-UHFFFAOYSA-N 351.450 4.623 30 50 FJEA CCOc1ccc(N/C(S)=N\c2cc(OC)c(Cl)cc2OC)cc1 8682735 QGGCHNIVOSKYJX-UHFFFAOYSA-N 366.870 4.785 30 50 FJEA CCCCCCCC1=C(N)c2ccc(OCC(F)(F)F)cc2[S@@]1=O 245257241 XMNCAQIBWYCCOV-XMMPIXPASA-N 361.429 4.737 30 50 FJEA COc1cc(OC)c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1Cl 2164899 ZCJMEXGWXISNHN-QGMBQPNBSA-N 355.177 4.669 30 50 FJEA C(=N/N1CCN(Cc2ccccc2)CC1)\c1ccc(-c2ccccc2)cc1 19879673 IXFVKBVTWWQIMO-NCELDCMTSA-N 355.485 4.505 30 50 FJEA CC1=NOC(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 100889163 BRJLAALUQXTKKV-OVCLIPMQSA-N 362.212 4.889 30 50 FJEA N#Cc1cc(Oc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])cc1C#N 1143378 OIUCTEMAPFOJHD-UHFFFAOYSA-N 371.352 4.709 30 50 FJEA Cc1cn(Cc2ccc(C3CCCCC3)cc2)c(=O)n1-c1ccc(C#N)cc1 2325864614 UDFOHWKNYUEYSW-UHFFFAOYSA-N 371.484 4.915 30 50 FJEA S=C(N/N=C/c1ccc(OCc2ccccc2)cc1)Nc1ccccc1 731269 DFOLEGAOCWFUAD-PXLXIMEGSA-N 361.470 4.586 30 50 FJEA Cc1cccc(/N=C/c2c(Nc3cccc(C)c3)nc3ccccn3c2=O)c1 911116 KYFWITAYPOMFKW-BUVRLJJBSA-N 368.440 4.806 30 50 FJEA Cc1ccc(CN2CCN(/N=C/c3cccc4ccccc34)CC2)c(C)c1 19791184 HFOGWPOXWPBWSS-KOEQRZSOSA-N 357.501 4.608 30 50 FJEA C=CCOc1cccc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)c1 2844757 XUOBAHLSWZEURX-STZFKDTASA-N 355.393 4.749 30 50 FJEA O=C([C@H]1O[C@H]1c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 4557240 WQZXKHJURSMTET-OQXXPCHLSA-N 361.279 4.675 30 50 FJEA Fc1cccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 244712710 KVCXQWRUVRNOHS-UHFFFAOYSA-N 371.459 4.547 30 50 FJEA CC[C@H](SC)C(O)=Nc1nc(-c2ccc(Br)cn2)cs1 328589899 OFVGUEYSSCLPDA-NSHDSACASA-N 372.313 4.697 30 50 FJEA CNc1ccc(C(=C2CCC(=[N+](C)C)CC2)c2ccc(N(C)C)cc2)cc1 504201726 KVRPEVHDRGOFHP-UHFFFAOYSA-N 362.541 4.883 30 50 FJEA CCCN1C/C(=C\c2cccc(F)c2)C(=O)/C(=C/c2cccc(F)c2)C1 22340245 BEDXYXKXQYTSNI-XOBNHNQQSA-N 353.412 4.727 30 50 FJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2Cl)C[C@@H]1c1cccc(C)c1 252482891 DPWBNFXULIGDAD-NQIIRXRSSA-N 368.860 4.968 30 50 FJEA Cc1ncsc1C(O)=Nc1ncnc2scc(-c3ccccc3)c12 328596658 MXZDAZPWPXFQGK-UHFFFAOYSA-N 352.444 4.760 30 50 FJEA N#CCc1ccccc1NC(=O)c1cc(-c2ccco2)nc2ccccc12 1875253211 XKOJAFZNDNEHGT-UHFFFAOYSA-N 353.381 4.813 30 50 FJEA C[C@@H](C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)c1cccnc1 174021788 LTXRGSPJSPKQLO-HIFRSBDPSA-N 367.518 4.908 30 50 FJEA CCOC(=O)c1sc(=S)sc1SCc1cccc(C#N)c1 3118835 QGQBDBDRVMNVFC-UHFFFAOYSA-N 353.515 4.880 30 50 FJEA CCn1c(C)cc(/C=C2\S/C(=N\c3cc(Cl)ccc3C)NC2=O)c1C 13881370 DOHFZYMEWPVMDD-MFOYZWKCSA-N 373.909 4.978 30 50 FJEA C[C@@H]1C[C@H]1c1ccc(C(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)o1 252535745 GSTFTVWBLULKBA-UOSJIABYSA-N 352.478 4.728 30 50 FJEA CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(-c3ccc(C#N)nc3)c2)C1 426523495 NROQXODSQINMQM-NFBKMPQASA-N 359.473 4.661 30 50 FJEA Cc1ccc(N2CCN(/N=C\c3cccc(Oc4ccccc4)c3)CC2)cc1 5009177 ZDPBOGULLIBARO-PLRJNAJWSA-N 371.484 4.943 30 50 FJEA C=CCOc1c(Cl)cc(CN[C@@H](C)c2nc3ccccc3[nH]2)cc1OC 55308377 WHPBXMMPEZMBNB-ZDUSSCGKSA-N 371.868 4.641 30 50 FJEA CCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 27639091 MOTPSJUHMGPRFZ-YNACZOQASA-N 362.510 4.692 30 50 FJEA in-vitro CCCN(CCC)C(=O)CCC/C(O)=N/C(C)(C)c1ccc(F)cc1 328591543 ZFRLTWXTDKOOHS-UHFFFAOYSA-N 350.478 4.836 30 50 FJEA Cc1nn(-c2ccc(Cl)cc2)c(C)c1C/C(O)=N/[C@@H](C#N)C(C)(C)C 328593944 CMFAPTNQQIQTPO-KRWDZBQOSA-N 358.873 4.580 30 50 FJEA CCn1nccc1C(=O)/C=C/c1ccc(COc2cccc(Cl)c2)o1 6634689 LIYOEOCDFDJXID-CMDGGOBGSA-N 356.809 4.625 30 50 FJEA Cc1ccc2c(c1)N1C(=O)c3ccccc3[C@@H]1C1=C(CC(C)(C)CC1=O)N2 867349 XBDLKRQDTIMFGW-OAQYLSRUSA-N 358.441 4.765 30 50 FJEA S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc(Oc2ccccc2)c1 1253911 ZHEHMSKOAOHSCL-DEDYPNTBSA-N 362.414 4.875 30 50 FJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/C(C)=C/c1ccccc1 5789132 RMPSFSMFNGYXJK-OCRAYANJSA-N 350.447 4.554 30 50 FJEA COCCC[C@@H]1CCCN(C(=O)c2cccc(-c3ccccc3C#N)c2)C1 426526487 UFAVIUYZVRRPCL-SFHVURJKSA-N 362.473 4.504 30 50 FJEA CC(/C=N/n1c(-c2ccc(N(C)C)cc2)n[nH]c1=S)=C\c1ccccc1 5789128 LCNLRNDVDYLQOK-PLTPNBMQSA-N 363.490 4.611 30 50 FJEA CCC(=O)c1ccc(O)c(N=C(O)c2csc(Cc3ccccc3)n2)c1 328596630 JTZCRMRVVQMOOR-UHFFFAOYSA-N 366.442 4.669 30 50 FJEA Cc1nc(C2CC2)oc1/C(O)=N/[C@]1(C(F)(F)F)CCc2ccccc21 329504574 IIXXGZVPYVCHEA-QGZVFWFLSA-N 350.340 4.569 30 50 FJEA Oc1ccccc1-c1cc(-c2ccccc2)nc(N/N=C/c2ccccc2)n1 4951110 UNUJBKONPTUNAU-LFVJCYFKSA-N 366.424 4.962 30 50 FJEA Cc1c(C#N)c(N2CCC(Oc3ccccc3F)CC2)nc2ccccc12 1857666863 RUFMMIJGIXXVRU-UHFFFAOYSA-N 361.420 4.602 30 50 FJEA Cc1ccc(-c2nc(N/N=C/c3ccc(O)cc3)c3ccccc3n2)cc1 4989631 GWPLWEFRYKBBIT-OEAKJJBVSA-N 354.413 4.757 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(C(=O)O)cc1 5250069 LHHKWANIKWIUEI-HXUWFJFHSA-N 362.429 4.607 30 50 FJEA N#Cc1c(NC(=O)COc2cccc3ccccc23)sc2c1CCCC2 1211718 GXQSHWSRJUZMOO-UHFFFAOYSA-N 362.454 4.669 30 50 FJEA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(C)on3)c2C#N)C1 13327378 PLJXLHLVMWFIEZ-GFCCVEGCSA-N 357.479 4.710 30 50 FJEA C=CCc1c(C)nc(-c2ccccc2)nc1NN=Cc1ccc(OC)cc1 252622177 NQHCYDZOEATWIE-UHFFFAOYSA-N 358.445 4.635 30 50 FJEA C=CCOC(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 1777076 ATNRDQCGAMOODZ-UHFFFAOYSA-N 356.761 4.815 30 50 FJEA biogenic Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccccc1[N+](=O)[O-] 4014309 QCZPUUPRAGHGNP-VAWYXSNFSA-N 350.399 4.923 30 50 FJEA N#Cc1c(NC(=O)CSc2ccc(Cl)cc2)sc2c1CCCC2 948370 ATSZEYDDEBTYNQ-UHFFFAOYSA-N 362.907 4.883 30 50 FJEA Cc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCCCC3)cc1 13154518 IFHMUNAIFQSUDX-UHFFFAOYSA-N 359.493 4.669 30 50 FJEA Cc1cc(NC(=O)/C=C/c2ccc(OCC#N)cc2)ccc1-c1ccncc1 1875256586 DHTZNWVETMJYJC-RUDMXATFSA-N 369.424 4.611 30 50 FJEA CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OCC)cc1 19923549 WUMHSORBRHXWCU-OXQOHEQNSA-N 373.493 4.586 30 50 FJEA C=C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257350316 WHUVCKHSKYGQND-BWTXDCIASA-N 358.522 4.798 30 50 FJEA N#Cc1cnn2c1N[C@H](c1ccc(Cl)c(Cl)c1)C[C@@H]2C(F)(F)F 2766705 PIMDOMOARPJKEZ-NWDGAFQWSA-N 361.154 4.722 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1ccccc1)OCCO3 4800799 LDOLPGNWJAWNLV-NRFANRHFSA-N 361.441 4.658 30 50 FJEA C(=N/N1CCN(c2ccccn2)CC1)\c1c2ccccc2cc2ccccc12 5904478 PUAUSEBFNSFDCJ-NLRVBDNBSA-N 366.468 4.544 30 50 FJEA N#CCCn1cc(C(=O)OCc2ccccc2)c(-c2cc3ccccc3o2)n1 3372282 PRBZKOICHAWZCE-UHFFFAOYSA-N 371.396 4.567 30 50 FJEA Cc1ccccc1/N=C/c1cc(Br)cc(Br)c1O 101671460 SBOQCDPTUSRCCX-CAOOACKPSA-N 369.056 4.976 30 50 FJEA COc1ccc(O)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 4166399 HJOXXCYDDPBJNJ-NRFANRHFSA-N 364.445 4.623 30 50 FJEA Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccc2ccccc12)CCCC3 4178631 DPQIDLKDIZUKQI-YDZHTSKRSA-N 373.481 4.681 30 50 FJEA C/C(=N\O)c1c(OCc2ccc(Cl)cc2)ccc2c(C)cc(=O)oc12 12660247 PXMGPMFHBMFSPT-CIAFOILYSA-N 357.793 4.532 30 50 FJEA biogenic CC(C)c1ccc(C#N)c(-c2ccc(C(=O)NCCCc3ccco3)cc2)n1 584900477 LDUBUCBZJAHUQF-UHFFFAOYSA-N 373.456 4.699 30 50 FJEA C=C(C)COc1ccc2c(=O)c(Oc3cccc(OC)c3)c(C)oc2c1 4046480 IVJDQMMVMBHQDU-UHFFFAOYSA-N 352.386 4.857 30 50 FJEA biogenic Clc1ccc(/N=C/c2ccc(I)o2)cc1Cl 100391376 ICDCISFNOFVSFP-GIDUJCDVSA-N 365.985 4.942 30 50 FJEA CCCCCCCCN(CCCCCCCC)C(=O)COCC(=O)O 100932599 KOHUSHSNNOEPFN-UHFFFAOYSA-N 357.535 4.637 30 50 FJEA in-vitro Cc1c(-c2ccccc2C(=O)N(C(C)C)C(C)C)cc(C#N)n1C(F)F 426511517 BQURCMJJBLPYFP-UHFFFAOYSA-N 359.420 4.989 30 50 FJEA C=C(C)COc1ccccc1/C=C1\N=C(c2ccc(Cl)cc2)OC1=O 651615 NPTRRZYGDPOCAR-BOPFTXTBSA-N 353.805 4.639 30 50 FJEA C#CCOc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1 2371648 SHTWGRCKNKDBIY-UHFFFAOYSA-N 367.408 4.758 30 50 FJEA Sc1nnc(C2CCCCC2)n1N=Cc1ccc(Cl)cc1Cl 243892597 AJOFRXAPINPAFG-UHFFFAOYSA-N 355.294 4.804 30 50 FJEA N#Cc1cc(Oc2cc(C(F)(F)F)ccc2Cl)c([N+](=O)[O-])cc1C#N 1427427 SPCSABHZZFTZOG-UHFFFAOYSA-N 367.670 4.803 30 50 FJEA Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(Nc3ccccc3F)nc12 18168513 VCBWVIFHMPBEED-ZVHZXABRSA-N 372.403 4.636 30 50 FJEA C[C@H](CCC#N)Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 170605530 YGJKQQLIRGJBMO-OAHLLOKOSA-N 366.465 4.917 30 50 FJEA N#Cc1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1F 170617674 WDNDCBJOKCQFBO-UHFFFAOYSA-N 357.344 4.758 30 50 FJEA COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3OC)o2)cc1OC 4152224 LQGIQXGJLPSBSA-PKNBQFBNSA-N 364.397 4.869 30 50 FJEA biogenic O=C1SC(SCc2ccccc2)=N/C1=C\C=C\c1ccc([N+](=O)[O-])o1 4952974 RYVSZNLJPRUPJM-UQAUATQKSA-N 372.427 4.648 30 50 FJEA CCCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OCC 5008695 FVIXOLHWDJDVLS-JXMROGBWSA-N 370.445 4.787 30 50 FJEA N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccccn1 804043 YVQNBLWACFSIFJ-UHFFFAOYSA-N 361.348 4.919 30 50 FJEA COc1ccc(C(=O)/C=C(\C)Nc2ccc(Br)c(C)c2)cc1 5090769 SESRSUOJZVXMPQ-ACCUITESSA-N 360.251 4.965 30 50 FJEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(Br)s1 6227654 YNCSZKXHXVCFKK-OVCLIPMQSA-N 371.329 4.695 30 50 FJEA C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2ccncc2C)c(C)n1 65396196 DUWRKZLYJMSEFI-UHFFFAOYSA-N 369.472 4.660 30 50 FJEA COc1cccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c1 2325357 ZXPGGTDRULSPKB-FYJGNVAPSA-N 366.490 4.796 30 50 FJEA C=CCOc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1 12343881 KPFNIOMLRSGYEJ-AQTBWJFISA-N 367.495 4.653 30 50 FJEA CC(C)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1 12382962 QYVBAMNHWODIHF-HZHRSRAPSA-N 355.913 4.615 30 50 FJEA CC#CCOc1ccc(CN(C(=O)c2cccs2)C2CCCC2)cc1 15003838 LJLAMMSYAOWDTD-UHFFFAOYSA-N 353.487 4.735 30 50 FJEA c1ccc2c(c1)/C(=N\N=C1/c3ccccc3-c3ncccc31)c1cccnc1-2 39224345 YDDQRDVMOXXHIN-LMCGJEQXSA-N 358.404 4.727 30 50 FJEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)Nc1ccc(C)cc1 6743923 SMFHRFHYNACELM-UHFFFAOYSA-N 362.433 4.574 30 50 FJEA Cc1cccc(-c2ccc(N3CCC(N4CCC(C#N)CC4)CC3)cc2)c1 63848342 VCEARDFFBYWHID-UHFFFAOYSA-N 359.517 4.866 30 50 FJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl 2055315 COHNVGGRUGXQGK-IBGZPJMESA-N 373.880 4.651 30 50 FJEA Cc1cc(C)nc(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)n1 2975500 JLWPPMIJPFNOCZ-UHFFFAOYSA-N 356.266 4.820 30 50 FJEA biogenic C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)cc3)nc21 20615572 VCOOIYSPWGGYKF-UHFFFAOYSA-N 359.401 4.553 30 50 FJEA C[N+](C)(C)Cc1cccn1-c1ccc(Cl)cc1/C(=N/O)c1ccccc1 95918136 FXTWDNQGZWVFDD-XTQSDGFTSA-O 368.888 4.564 30 50 FJEA Cc1ccsc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 239248151 YEMTVMBSMHAQPT-UHFFFAOYSA-N 373.525 4.778 30 50 FJEA aggregator C#CCCC1(CCC(=O)Nc2ccc(-c3ncc(C(C)C)o3)cc2)N=N1 1875382241 VRVXXWQHAYAIML-UHFFFAOYSA-N 350.422 4.759 30 50 FJEA N#Cc1ccc(-c2c(-c3ccccc3)ncn2C[C@@H](O)c2ccccc2)cc1 65399314 BGRUOFPZRFCUQP-JOCHJYFZSA-N 365.436 4.822 30 50 FJEA COc1ccc(C2=C(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3C2=O)cc1 100792834 BRLDOUOVXULQCI-UHFFFAOYSA-N 372.380 4.780 30 50 FJEA CCCCCCCCCCCC(=O)N[C@@H](CO)C[C@H](O)c1ccccc1 135630050 YCAKBKAOFSILDC-RTWAWAEBSA-N 363.542 4.508 30 50 FJEA C=C(Br)Cn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21 710258 ABOLFWDTWFEORF-UHFFFAOYSA-N 373.250 4.629 30 50 FJEA O=C(Nc1ccccc1Cl)O/N=C\c1ccc(Br)cc1 5004951 PAZUPOOARNCUSF-MFOYZWKCSA-N 353.603 4.685 30 50 FJEA C[C@H](CCCO)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349553 OXHFKWFVXTYEGN-TZHXDKJZSA-N 374.565 4.514 30 50 FJEA C=CCOc1cccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)c1 6192712 VZJSCUOYXRAYDQ-ATVHPVEESA-N 370.861 4.796 30 50 FJEA CC(=O)Nc1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(C#N)cc1)N2 245256303 OILWODRAFQCEER-GJEUKYARSA-N 357.457 4.813 30 50 FJEA C=CCc1ccccc1OC[C@H](O)Cn1c2ccccc2c2ccccc21 2201571 KDWYRQAZGLVLRM-LJQANCHMSA-N 357.453 4.963 30 50 FJEA O=[N+]([O-])c1ccc(N/N=C2/CCC[C@@H]([C@H]3C[C@H]4CC[C@H]3C4)C2)c([N+](=O)[O-])c1 217942669 WTOSTGMJQPXDNC-BTEUDSMBSA-N 372.425 4.897 30 50 FJEA FC(F)(F)c1ccccc1C=NN1CCN(c2ccc(Cl)cc2)CC1 238881734 BEKZQSZTOFIQAG-UHFFFAOYSA-N 367.802 4.515 30 50 FJEA Cc1cccc(-c2nnc(S)n2/N=C/C(Cl)=C/c2ccccc2)c1 6174169 DQRWTJDYYSGTIU-ULQIOQDBSA-N 354.866 4.656 30 50 FJEA C=CCN(C(=O)Cc1ccccc1)c1nnc(-c2ccc(Cl)cc2)s1 4680432 KISMAMBXWQLALG-UHFFFAOYSA-N 369.877 4.620 30 50 FJEA C=CCN(C(=O)c1cccc(F)c1F)c1nc(-c2ccccc2)cs1 130447029 MVASCUZCNVZLIF-UHFFFAOYSA-N 356.397 4.921 30 50 FJEA CCCC(Nc1ccc(Br)cc1)=C1C(=O)CC(C)(C)CC1=O 1197600 HBVADTZGGVMLNH-UHFFFAOYSA-N 364.283 4.873 30 50 FJEA CSc1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)c1C#N 1388943 YWHWNHGFSBAGEA-UHFFFAOYSA-N 366.873 4.811 30 50 FJEA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)no2)cc1 2876510 OVEIZDGOZVADHJ-UHFFFAOYSA-N 363.442 4.714 30 50 FJEA C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4910934 SFOGRADHCGWPOW-MRXNPFEDSA-N 365.473 4.876 30 50 FJEA O=c1[nH]c(N/N=C/c2c3ccccc3cc3ccccc23)nc2ccccc12 5044827 MFXSRWWHKCHWBJ-ZVHZXABRSA-N 364.408 4.676 30 50 FJEA C=CCn1c(SCc2cccc(F)c2)nnc1-c1cccc(N(C)C)c1 14115460 RAMZVJTZNIATAO-UHFFFAOYSA-N 368.481 4.629 30 50 FJEA C[C@@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)N1CCCCC1 170623765 VBVLQONKRCXAEE-INIZCTEOSA-N 360.461 4.653 30 50 FJEA COc1ccc(/C=C/C(=O)Nc2ccccc2C#Cc2ccccc2)cc1 2901695 WDPDNOGRKGHXCU-NBVRZTHBSA-N 353.421 4.747 30 50 FJEA O=C1CCCC2=C1[C@@H](c1ccc(O)c(O)c1)Nc1ccc3ccccc3c12 3050449 YKQAJGSSHLQDEZ-HSZRJFAPSA-N 357.409 4.924 30 50 FJEA C=CCc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1O 6692324 CRZSRKREOHZDBX-RGVLZGJSSA-N 370.865 4.577 30 50 FJEA CC(C)c1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)cc1 239039004 FGZWBLSWYBBVPC-UHFFFAOYSA-N 356.882 4.893 30 50 FJEA N#Cc1cccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1 1116141 BKHNKLBCKUIZTM-UHFFFAOYSA-N 355.608 4.536 30 50 FJEA COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)c2cccs2)c1 4279063 CGUHLNPPPXFPOF-VQHVLOKHSA-N 370.451 4.934 30 50 FJEA Fc1ccccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl 6227870 JOIOFLQSSHQKBC-UFWORHAWSA-N 367.236 4.562 30 50 FJEA N#CC[C@H](CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1)c1ccccc1 475535155 WZFFXJADZJTQBX-LJQANCHMSA-N 370.456 4.776 30 50 FJEA Cc1ccc2cc(/C=N/NC(=S)Nc3ccc(F)cc3)c(Cl)nc2c1 2506374 UQQYOFSKBFZOOX-UFFVCSGVSA-N 372.856 4.656 30 50 FJEA O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 4618343 HDDXEITYHLPDCF-QUCCMNQESA-N 361.828 4.746 30 50 FJEA C=CCc1ccc(OCCCCOc2ccc(C)cc2OC)c(OC)c1 4701763 UFADXFGHZRFUNN-UHFFFAOYSA-N 356.462 4.979 30 50 FJEA O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)cc1 5010089 BBHMHPXCPCYAIQ-YBFXNURJSA-N 364.386 4.911 30 50 FJEA Clc1ccc(N2CCN(N=Cc3c(Cl)cccc3Cl)CC2)cc1 238937036 SWTOZMFPYMFHJG-UHFFFAOYSA-N 368.695 4.803 30 50 FJEA Cc1cc(C)nc(/N=C(\N)Nc2cc(Cl)ccc2Oc2ccccc2)n1 9071939 HTLCGUQMHLPIFQ-UHFFFAOYSA-N 367.840 4.597 30 50 FJEA CCCCCCCCOC(=O)CCCCSc1ncnc2[nH]cnc12 100730206 NRXQWVPOOOZFMO-UHFFFAOYSA-N 364.515 4.519 30 50 FJEA C#C[C@@]1(O)CCC[C@@H](Nc2cc(C(F)F)nc3ccc(Cl)cc23)C1 2325874451 NDBBXVFRELQTKS-KZULUSFZSA-N 350.796 4.545 30 50 FJEA COc1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1 4091200 ISJBWGNNZNQUAN-UHFFFAOYSA-N 360.438 4.970 30 50 FJEA Cc1ccc2c(c1)N1C(=O)c3ccccc3[C@H]1C1=C(CC(C)(C)CC1=O)N2 867350 XBDLKRQDTIMFGW-NRFANRHFSA-N 358.441 4.765 30 50 FJEA N#Cc1cnn2c1N[C@@H](c1ccc(Cl)c(Cl)c1)C[C@H]2C(F)(F)F 2766702 PIMDOMOARPJKEZ-NEPJUHHUSA-N 361.154 4.722 30 50 FJEA CCCOc1ccc(C/N=C(/S)NCc2ccc(OC(C)C)cc2)cc1 8687585 IOWSODAHYNSLKU-UHFFFAOYSA-N 372.534 4.838 30 50 FJEA COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccccc2)cc1 1389816 YKWYEWZJBSACMS-UHFFFAOYSA-N 374.444 4.678 30 50 FJEA C=CCCC(=O)N1CC[C@@]2(CCCN(Cc3ccc(C(C)C)cc3)C2)C1 12005640 WBJMPAODFPUHKE-HSZRJFAPSA-N 354.538 4.591 30 50 FJEA CCC(CC)n1ncc(C)c1NC(=O)CC1=C(c2cccs2)CCC1=O 55098800 LLWUWZGIFKCJFB-UHFFFAOYSA-N 371.506 4.759 30 50 FJEA CC1(C)CN(/C(O)=N/[C@@H]2CCOc3c(Cl)cccc32)[C@H]1c1ccncc1 330282996 BAKSNXKDXHGPPP-AEFFLSMTSA-N 371.868 4.556 30 50 FJEA N#Cc1ccccc1-c1ccc(CN2CCC[C@H](c3ccncc3)C2)cc1 1875338716 IRVLTJCALLIQIT-QHCPKHFHSA-N 353.469 5.000 30 50 FJEA Cc1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C 1067324 FSFGDIJWLCOULW-UHFFFAOYSA-N 371.531 4.661 30 50 FJEA CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(CC)cc1 20617801 KZPQURWPVVAMBR-FXAWDEMLSA-N 357.494 4.750 30 50 FJEA Cl/C(C=NN1CCN(c2ccc(Cl)cc2)CC1)=C\c1ccccc1 245238215 GKTCKRFZPZONDN-USTBVZSFSA-N 360.288 4.728 30 50 FJEA C[C@H](CCC#N)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C 2325708741 SKINOUWUFZEPGG-LLVKDONJSA-N 373.478 4.585 30 50 FJEA Cc1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19805796 RNRDFPQQLKLKFF-LHLOQNFPSA-N 369.512 4.736 30 50 FJEA C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CC[C@@H]1OC1(C)C 34043805 OOKSPQLCQUBEKU-RORWEDLISA-N 354.402 4.822 30 50 FJEA biogenic,in-vitro C[C@@H](CCC#N)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C 2325708742 SKINOUWUFZEPGG-NSHDSACASA-N 373.478 4.585 30 50 FJEA C#CCCC1(CCC(=O)N(Cc2cccc(-c3cccnc3)c2)C2CC2)N=N1 2325886119 SKUWJCYXFPQENY-UHFFFAOYSA-N 372.472 4.595 30 50 FJEA O=C1C(=CNc2cc(C(F)(F)F)ccc2Cl)C(=O)c2ccccc21 2582200 NRULJIVJYQFHPP-UHFFFAOYSA-N 351.711 4.734 30 50 FJEA c1ccc(-c2cs/c(=N/N=C3/CCCCCN3)n2-c2ccccc2)cc1 5332109 NTWRSPCQDGAOKW-DARPEHSRSA-N 362.502 4.584 30 50 FJEA O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc3ncccc3c12 754899 RVXCTROXRNSZSG-JOCHJYFZSA-N 371.396 4.816 30 50 FJEA O/C(=N/[C@H](c1cccc(Cl)c1)C1CCCCC1)[C@@H]1CCc2nn[nH]c2C1 329163970 GSGUDOHYNLSRIG-BEFAXECRSA-N 372.900 4.841 30 50 FJEA COc1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1OC 1095208 BXRZNJZJABXKIE-CMDGGOBGSA-N 351.324 4.531 30 50 FJEA COc1ccccc1C(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1 1445936 SZQJYYWVCOZVFP-UHFFFAOYSA-N 373.412 4.623 30 50 FJEA C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cccc(Cl)c1 7720337 ROKPQZWBDHNMGY-UHFFFAOYSA-N 367.836 4.527 30 50 FJEA Cc1nnc(SC[C@H](C)c2ccc(C(F)(F)F)cc2)c(C#N)c1C 253427115 DGPQKHSGTQQCFL-JTQLQIEISA-N 351.397 4.880 30 50 FJEA Cc1cc(C)nc(/N=C(\N)Nc2cc(Oc3ccccc3)ccc2Cl)n1 4201175 WBAQSUDGMIDDPB-UHFFFAOYSA-N 367.840 4.597 30 50 FJEA COc1ccc(C(=O)Nc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1 4822806 FLCKEYADSRCRNN-CXUHLZMHSA-N 357.409 4.844 30 50 FJEA Cc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)s1 245253955 UZAROBWQIHIHEK-UHFFFAOYSA-N 373.525 4.778 30 50 FJEA aggregator O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1ccc(Cl)cc1 6342585 AZEOXCJPHMKBCJ-UHFFFAOYSA-N 359.836 4.726 30 50 FJEA N#Cc1ccnc(NCc2cccnc2Oc2cccc(C(F)(F)F)c2)c1 67604687 APADEXDVNALHSN-UHFFFAOYSA-N 370.334 4.771 30 50 FJEA Cc1c(C#N)c(-c2cccc(C(=O)N3CCCCC3)c2)nc2ccccc12 1240063812 SVDGXZKBTGAWOP-UHFFFAOYSA-N 355.441 4.708 30 50 FJEA CCN(CC)c1nc(-c2ccncc2)nc(-c2ccc(Cl)cc2)c1C#N 1393447 STEUTTAEGTZPTN-UHFFFAOYSA-N 363.852 4.577 30 50 FJEA CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/C=C/c2ccco2)cc1 2325089 XSXRWQPZBWOOJZ-FKTOWYLZSA-N 352.463 4.672 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1nc2ccccc2[nH]1 4004256 VJXVDUMAVHNDDF-HXUWFJFHSA-N 358.445 4.785 30 50 FJEA C=CCc1ccc(OCCOc2cccc(C(F)(F)F)c2)c(OC)c1 2985731 NSEIGWWWDMZLIU-UHFFFAOYSA-N 352.352 4.900 30 50 FJEA CCn1ccc(C(=O)/C=C/c2ccc(COc3cc(C)cc(C)c3)o2)n1 6637291 PQVHCZNJHJDNCX-BQYQJAHWSA-N 350.418 4.588 30 50 FJEA N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)cc2)c1N 4753593 ZTOPOXNWKHNGMZ-UHFFFAOYSA-N 367.861 4.698 30 50 FJEA N#Cc1ccccc1COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 2084329484 PQTHWMQKOWGSED-UHFFFAOYSA-N 369.376 4.616 30 50 FJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)o1 994458 FBIJMQOKCUBQDW-OAQYLSRUSA-N 364.445 4.751 30 50 FJEA CC1(C)OB(c2cn([Si](C)(C)C(C)(C)C)c3ccccc23)OC1(C)C 169996728 WFPVBPZXBFDFDL-UHFFFAOYSA-N 357.379 4.794 30 50 FJEA C[C@H](C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)c1cccnc1 174021777 LTXRGSPJSPKQLO-ZFWWWQNUSA-N 367.518 4.908 30 50 FJEA COc1ccc(N/C(=C/C(=O)C(F)(F)F)c2ccc(Cl)cc2)cc1 5090757 COTULLLDLALSHB-XNTDXEJSSA-N 355.743 4.933 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc(O)cc1 759147 JZNXNPIOZCALTL-GOSISDBHSA-N 361.441 4.556 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1[N+](=O)[O-] 1089474 APLUNMQQBTXRAA-HXUWFJFHSA-N 363.417 4.817 30 50 FJEA CCCCCSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2 13774270 NMUFYBPHRVCYLF-UHFFFAOYSA-N 359.539 4.687 30 50 FJEA C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)c1cc(=O)c2ccccc2[nH]1 55368966 XHFQOMLMIXFMAH-GCJKJVERSA-N 370.452 4.616 30 50 FJEA Cc1cc(-c2cccc(C(=O)N3CCC[C@@H](C#N)C3)c2)c2ccccc2n1 299760772 RGAAOEPQMLFNBF-KRWDZBQOSA-N 355.441 4.586 30 50 FJEA C[C@@H](NC(=O)c1cccc2c(C#N)c[nH]c12)c1cccc(C(F)(F)F)c1 1875321325 DOGBPISGPDQHJZ-LLVKDONJSA-N 357.335 4.549 30 50 FJEA C=C(C)COc1ccc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1 1193355 OBQADRAIPMXXMQ-WQRHYEAKSA-N 353.805 4.639 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1cccc(F)c1)OCO3 4124920 MXIXNYCCSOJJHM-HXUWFJFHSA-N 365.404 4.755 30 50 FJEA COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccco2)c1 4184810 UXBDBGXJGQSXSB-DHZHZOJOSA-N 366.344 4.543 30 50 FJEA O=C(/C=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 4865543 XTVUPABWKGERNQ-NTCAYCPXSA-N 373.364 4.710 30 50 FJEA CN[C@]1(c2ccccc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C 22343286 OSFTWSIXNUFEAM-VWLOTQADSA-N 351.449 4.977 30 50 FJEA Oc1ccc2ccccc2c1/C=N/CC/N=C/c1c(O)ccc2ccccc12 100511420 XRLNOFBCOPREMX-RYQLWAFASA-N 368.436 4.942 30 50 FJEA Cc1ccsc1C=Nn1c(S)nnc1-c1ccc(C(C)(C)C)cc1 243902132 BGMWSUWJOQNEBF-UHFFFAOYSA-N 356.520 4.783 30 50 FJEA Cc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 244708170 KOWJSISHOJEMFU-UHFFFAOYSA-N 363.273 4.731 30 50 FJEA C=CCc1cc(CN2CC[C@H](c3ccnc(-c4ccncc4)c3)C2)ccc1O 65453789 MHVRPFUBGUWRAA-QFIPXVFZSA-N 371.484 4.567 30 50 FJEA C=C(C)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3 870358 QJGASSDLQDUBJL-UHFFFAOYSA-N 368.527 4.663 30 50 FJEA N#Cc1c(N=C(O)[C@H]2C[C@]23CCOc2ccccc23)sc2c1CCCC2 329739725 VADHVNRFTVWFSW-IERDGZPVSA-N 364.470 4.827 30 50 FJEA Cc1cccc(-c2cccc(N3CCC(N4CCC(C#N)CC4)CC3)c2)c1 19741457 ANKZYWPZSUWOEY-UHFFFAOYSA-N 359.517 4.866 30 50 FJEA C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)\c1cccnc1 32691008 QYRFUAMRNAKEET-JLPGSUDCSA-N 351.413 4.652 30 50 FJEA Cc1nc(-c2ccc(Cl)cc2)sc1[C@H](C)/N=C(/O)[C@H]1CCCO1 328778748 LXCQHLGRTANLIL-IINYFYTJSA-N 350.871 4.968 30 50 FJEA C#CCCC1(CCC(=O)N[C@@H](C)c2oc3c(OC)cc(C)cc3c2C)N=N1 1875368919 GBCKWHGKHPSTOY-HNNXBMFYSA-N 367.449 4.591 30 50 FJEA CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(CC)cc1 20617795 KZPQURWPVVAMBR-XLIONFOSSA-N 357.494 4.750 30 50 FJEA COc1ccc(C(=O)[C@H]2C(=O)c3ccccc3/C2=N/c2ccccc2)cc1 106061298 GWRPHUTVLYHLJF-QFNVGMEYSA-N 355.393 4.511 30 50 FJEA C[C@@H]1[C@@H](N2C(=O)C3=C(CCCC3)[C@@H]2Nc2ccc(C#N)cc2)CCC[C@H]1C 239038634 DOLAWJXGFDDMGH-LYZACZEUSA-N 363.505 4.834 30 50 FJEA C=CCc1cccc2cc(C(=O)Nc3ccc(C)c(Cl)c3)c(=O)oc12 1207848 ZGPBPQRNGMGFHD-UHFFFAOYSA-N 353.805 4.736 30 50 FJEA Cc1ccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1Cl 4916095 QSXUZQAUBCYDNO-UHFFFAOYSA-N 371.651 4.627 30 50 FJEA N#Cc1c(-c2ccc([C@H]3CCCCO3)s2)cc(-c2ccc[nH]2)nc1N 71759478 FBYMWTZWXMPEOO-MRXNPFEDSA-N 350.447 4.501 30 50 FJEA CCCOc1ccc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)cc1 5892763 WZFPFFSMDJOBQR-UDWIEESQSA-N 372.881 4.558 30 50 FJEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1cccc2ccccc12 2234951 IOHVZVQASPCBFA-CIAFOILYSA-N 364.861 4.923 30 50 FJEA Cc1ccc(S(=O)(=O)N=C(Cc2ccccc2)Cc2ccccc2)cc1 4530162 REFADXIHPKXIMM-UHFFFAOYSA-N 363.482 4.610 30 50 FJEA C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=NO)CC[C@@]43C)C1=CC=C2C1=CC(=O)OC1 253534020 WSWBLRYWYTUKKN-DKUXLHAASA-N 367.489 4.799 30 50 FJEA biogenic COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1O 783196 UWIWXURHQZHERM-OAQYLSRUSA-N 364.445 4.623 30 50 FJEA C=CCn1c(=N)n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 19720749 MWWDGEGMMLXFSY-UHFFFAOYSA-N 367.452 4.658 30 50 FJEA CCC(CC)[C@@H]1c2ccc3ccccc3c2Oc2nc(N)c(C#N)c(N)c21 253470919 IHLKDDGRLJIBMS-QGZVFWFLSA-N 358.445 4.945 30 50 FJEA CCOC(=O)[C@H](C)Sc1nc2c(c(-c3cccs3)c1C#N)CCCC2 714289 NXWDYLICEPNMSN-LBPRGKRZSA-N 372.515 4.604 30 50 FJEA Clc1ccc(N2CCN(N=C3c4ccccc4-c4ccccc43)CC2)cc1 5338721 YVVPMNQGMGHXDD-UHFFFAOYSA-N 373.887 4.895 30 50 FJEA Cc1noc(C)c1[C@@H](C)C/N=C(/O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12 328608507 ZDYCPBNAJWNWEJ-GZOOOWMASA-N 368.477 4.870 30 50 FJEA Cc1nc(-c2ccc(Cl)cc2)sc1[C@@H](C)/N=C(/O)[C@H]1CCCO1 328778751 LXCQHLGRTANLIL-QMTHXVAHSA-N 350.871 4.968 30 50 FJEA CC1(C)C=C2C(=C(O)C[C@@H](c3ccccc3Cl)C2(C#N)C#N)C(=O)C1 5385211 VCTORHZBJBOBGK-ZDUSSCGKSA-N 352.821 4.598 30 50 FJEA CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OCC)cc1 19923547 WUMHSORBRHXWCU-JXFKEZNVSA-N 373.493 4.586 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc([N+](=O)[O-])s1 1201304 WJAGPGZQTFHZMS-SFHVURJKSA-N 369.446 4.878 30 50 FJEA C=CCSc1nnc(-c2ccc(OC(C)C)cc2)n1-c1ccccc1 4820579 DJZRZNYDFWJPDK-UHFFFAOYSA-N 351.475 5.000 30 50 FJEA CCn1ncc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3)o2)c1C 6556032 OLLXSACNNNDSMD-ZHACJKMWSA-N 370.836 4.933 30 50 FJEA N#Cc1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1CCCO1 17075392 SXZQOHNMLZNBLS-CQSZACIVSA-N 367.257 4.711 30 50 FJEA Fc1cccc(Cl)c1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S 6191595 XUZKVPVWXXXCKP-UFWORHAWSA-N 367.236 4.936 30 50 FJEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3F)c2C)SC1=S 13799914 CAZYEVRULOESND-BOPFTXTBSA-N 372.490 4.620 30 50 FJEA CC(C)(C)c1ccc(-c2csc(NC(=O)c3cnccc3C#N)n2)cc1 239637089 BITJKRPOYMBFQN-UHFFFAOYSA-N 362.458 4.627 30 50 FJEA CCSC1=N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)S1 4755184 FNVWQBDCJOYSSI-LCYFTJDESA-N 360.416 4.578 30 50 FJEA CC1(C)CC(=O)C(=C2NC3(CCCCCC3)Cc3ccccc32)C(=O)C1 100076044 WGTMWCBWCNZPBB-UHFFFAOYSA-N 351.490 4.595 30 50 FJEA Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(Cl)c(C#N)c1 122091783 MFCPEOGLDQHODE-UHFFFAOYSA-N 371.227 4.612 30 50 FJEA Cc1ccc(-c2cncc(F)c2)cc1NCCOc1ccc(CC#N)cc1 2325701884 YUUJIXJWJHWXGW-UHFFFAOYSA-N 361.420 4.753 30 50 FJEA C=CCCC(=O)N1CCC[C@@H](c2[nH]ncc2-c2cccc3ccccc23)C1 12050303 VAWXICQOXHJDIJ-GOSISDBHSA-N 359.473 4.902 30 50 FJEA C/C(=N\N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 33341238 DILBUHCKCAORLV-PXLXIMEGSA-N 362.304 4.535 30 50 FJEA CCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 5819925 CTQQHQGBBMYJPT-DZFVFWAGSA-N 364.526 4.916 30 50 FJEA in-vitro N#Cc1ccccc1NC(=O)c1cccc2c(Br)cccc12 1156495 HAGQOQICPWXVNH-UHFFFAOYSA-N 351.203 4.726 30 50 FJEA Brc1ccc(/N=C/Nc2ccc(Br)cc2)cc1 3086206 FGWNTBFNMMUVPO-UHFFFAOYSA-N 354.045 4.984 30 50 FJEA O=C(Nc1ccc(OC(F)(F)Cl)cc1)C(C(F)(F)F)C(F)(F)F 3619647 XOBQIFLIBZBDRX-UHFFFAOYSA-N 371.611 4.534 30 50 FJEA Cc1ccsc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl 4680334 QEKTWPPNURCVKE-REZTVBANSA-N 369.302 4.793 30 50 FJEA O=C(Nc1ccccc1Cl)O/N=C(\c1ccccc1)c1ccncc1 4996848 DSXXHOOIMRCJPW-PTGBLXJZSA-N 351.793 4.736 30 50 FJEA CC(C)c1nc2cc(-c3cccc(C(=O)N4CCC[C@H](C#N)C4)c3)ccc2o1 426690375 YSABODIRIMDACT-MRXNPFEDSA-N 373.456 4.994 30 50 FJEA CCCCC(C)(C)[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 95202023 MOTPSJUHMGPRFZ-XDDURRFNSA-N 362.510 4.692 30 50 FJEA in-vitro COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)C)cc1 629491 RVDRDQCIDMBCFK-FQEVSTJZSA-N 367.489 4.587 30 50 FJEA CC(C)N(CC#Cc1ccc(C#CCN(C(C)C)C(C)C)cc1)C(C)C 2478830 CHXZVKNCKKCWTQ-UHFFFAOYSA-N 352.566 4.627 30 50 FJEA CN1CCc2nc(SCc3c(Cl)cccc3Cl)c(C#N)cc2C1 19597388 LQWZNQOTPIBRNG-UHFFFAOYSA-N 364.301 4.540 30 50 FJEA c1ccc(COc2ccc(OC[C@@H]3CO3)cc2OCc2ccccc2)cc1 38248974 RJNAMETVIBKNEQ-OAQYLSRUSA-N 362.425 4.622 30 50 FJEA COc1cc(C#N)cc(Cl)c1OCc1ccccc1Br 2876958 WTNAKIWFCQRLHF-UHFFFAOYSA-N 352.615 4.562 30 50 FJEA O=C(O/N=C(\c1ccccc1)c1ccncc1)c1cccc2ccccc12 4956420 OVUXOIGNIDIHQA-YYDJUVGSSA-N 352.393 4.844 30 50 FJEA Cc1nc(/C=C/N(C)C)c(C#N)c(-c2c(Cl)cccc2Cl)c1C#N 49772146 FLYBHJMZZLVULZ-BQYQJAHWSA-N 357.244 4.639 30 50 FJEA O=C1CCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(ccc3ccccc13)N2 1445915 ZWHRERQXQMRKFQ-OAQYLSRUSA-N 355.393 4.743 30 50 FJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 2795947 QADULTQTRCMKPB-FQEVSTJZSA-N 367.489 4.634 30 50 FJEA CCCCc1ccc(-c2csc(NC(=O)c3ccnn3C)c2C#N)cc1 2807464 PPSRUHQXHKWEMD-UHFFFAOYSA-N 364.474 4.615 30 50 FJEA Cc1cc(C)nc(Nc2nc(-c3ccccc3)nc3sc(C#N)c(C)c23)n1 2836512 YQWGCUWUUBNTCI-UHFFFAOYSA-N 372.457 4.689 30 50 FJEA Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1 6819535 VRRZXNZPRYEHFE-WBVHZDCISA-N 365.860 4.653 30 50 FJEA CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 2062786 DHVGTHKTPMWMAO-UHFFFAOYSA-N 365.429 4.614 30 50 FJEA CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(CC)cc1 20617797 KZPQURWPVVAMBR-PXNSSMCTSA-N 357.494 4.750 30 50 FJEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc4ncccc4c2)CC(=O)O3)C1=O 217598959 PXCAGTOULZTDNX-INIZCTEOSA-N 371.392 4.545 30 50 FJEA biogenic COc1ccccc1-c1cc(-c2ccccc2)nc(SCC#N)c1C#N 2275685 NCAIILLSZTUHSE-UHFFFAOYSA-N 357.438 4.912 30 50 FJEA CC(=O)C(C(=O)c1ccccc1)=C(Nc1ccccc1)Nc1ccccc1 2880468 RMNMVMTZFLCSGS-UHFFFAOYSA-N 356.425 4.894 30 50 FJEA COc1cc(/C=C2\Oc3cc(C)c(Cl)c(C)c3C2=O)cc(Cl)c1O 299738147 BNVNYSMOSKEJMP-AUWJEWJLSA-N 365.212 4.941 30 50 FJEA CC(C)Oc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 2884811 XBMDZRRFDZPPNN-ZDUSSCGKSA-N 354.475 4.784 30 50 FJEA Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1 6819538 VRRZXNZPRYEHFE-RDJZCZTQSA-N 365.860 4.653 30 50 FJEA CCCCCCCCCCCCCCNC(=O)CSc1nncn1C 95742824 GFDYYWIHHGUBPQ-UHFFFAOYSA-N 368.591 4.725 30 50 FJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1 2796130 MVUCUFITIBHIFJ-OAQYLSRUSA-N 367.489 4.560 30 50 FJEA Cc1ccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)cc1 5683889 DPOKOLNGJANCJN-UHFFFAOYSA-N 365.456 4.894 30 50 FJEA CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OCC 27638536 STQVEMJKKQYNQQ-LTGPBHORSA-N 364.526 4.759 30 50 FJEA in-vitro N#CC1(c2ccccc2)CCN(Cc2ccc([C@@H]3CCCCO3)o2)CC1 215309247 NLJAUZXELURARD-FQEVSTJZSA-N 350.462 4.579 30 50 FJEA CC(C(=O)Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F 2831422 XVWDXNUDMYFANF-UHFFFAOYSA-N 353.184 4.775 30 50 FJEA biogenic CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 5101010 VEUVRXSYNVWCIN-HXUWFJFHSA-N 352.459 4.665 30 50 FJEA CC1=CC(C)(C)NC(=S)N1c1cccc(C(=O)/C=C/c2ccccc2)c1 4713004 PKQOAMIYGFQKBG-OUKQBFOZSA-N 362.498 4.960 30 50 FJEA C#CCN(Cc1ccco1)C(=O)c1ccc2nc(C3CCCCC3)oc2c1 12430033 ZEXOMDRWQUVDSP-UHFFFAOYSA-N 362.429 4.744 30 50 FJEA C=CCn1c(SCc2cccc3ccccc23)nnc1-c1ccccn1 2544578 SSTUFOXZTVAYDY-UHFFFAOYSA-N 358.470 4.972 30 50 FJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2)cc1 17180554 CYFYZRPWZHVDPJ-NRFANRHFSA-N 369.420 4.778 30 50 FJEA CN[C@@]1(c2ccccc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C 22343281 OSFTWSIXNUFEAM-RUZDIDTESA-N 351.449 4.977 30 50 FJEA Cc1nn(Cc2ccccc2)c(C)c1N=Cc1c(O)ccc2ccccc12 239235551 WDWKFYQWSLFREM-UHFFFAOYSA-N 355.441 5.158 30 50 FJEA C=CCn1c2ccccc2n2c(C(=O)CC)c(-c3ccc(OC)cc3)nc12 1194823 XOCBPXSDHSTPBU-UHFFFAOYSA-N 359.429 4.743 30 50 FJEA CC1(C)C=C2C(=C(O)C[C@@H](c3cccc(Cl)c3)C2(C#N)C#N)C(=O)C1 1199493 SIQVNRHJXPCYQX-AWEZNQCLSA-N 352.821 4.598 30 50 FJEA CSc1ccc([C@@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1 13065781 MPSWWXCDTYGYQJ-LJQANCHMSA-N 373.477 4.710 30 50 FJEA CCCCN(CCCC)Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F 170009943 YQHGORXBLHFUBJ-UHFFFAOYSA-N 363.326 4.527 30 50 FJEA O=C1/C(=C/c2ccc(Oc3cnccn3)cc2)CCc2[nH]c3ccccc3c21 781552733 YZSZWUOOFSPUOD-DTQAZKPQSA-N 367.408 4.963 30 50 FJEA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(CC#N)cc1 720042 MSHJZDUMOXNUMA-UHFFFAOYSA-N 351.793 4.622 30 50 FJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cccc(OC)c1 1467892 CIKPRMJSJMXFBI-UHFFFAOYSA-N 356.429 4.982 30 50 FJEA CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN3CCCCC3)CC[C@H]21 4817640 XPMGQNDZUDZVOU-LSWJPFSZSA-N 353.506 4.573 30 50 FJEA biogenic CC1(C)C=C2C(=C(O)C[C@H](c3ccccc3Cl)C2(C#N)C#N)C(=O)C1 5385201 VCTORHZBJBOBGK-CYBMUJFWSA-N 352.821 4.598 30 50 FJEA Cc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1Cl)C2 6819499 FWGCMAPVOCLDGS-RHSMWYFYSA-N 365.860 4.653 30 50 FJEA Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)c1 5595858 MKEWRPBHYMQZNH-NRFANRHFSA-N 369.420 4.778 30 50 FJEA O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C/c1cccc(O)c1 5649375 JZILIVBOXJYNCM-VGOFMYFVSA-N 365.241 4.591 30 50 FJEA C=CCn1c(SCc2ccc(F)cc2Cl)nnc1-c1ccccn1 17074348 MXQSOMDKFQTFII-UHFFFAOYSA-N 360.845 4.611 30 50 FJEA C=C(C)COc1ccccc1NC(=O)N[C@H](c1ncccc1C)C1CC1 96139224 GCNLTZDYHJQAKD-FQEVSTJZSA-N 351.450 4.618 30 50 FJEA C=CCn1c(SCC)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1205693 KYZKGCKKDLFKOQ-GFCCVEGCSA-N 362.564 4.907 30 50 FJEA Cc1ccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)cc1 6199260 VMFOWWZIAXXHGO-UDWIEESQSA-N 352.463 4.586 30 50 FJEA C#CCOc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 2817862 RRUDPXVRKIUGGV-ATVHPVEESA-N 369.829 4.593 30 50 FJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccsc2)C2=C(CCCC2=O)N1 19774640 XVQRHGLRESZMIX-IBGZPJMESA-N 371.502 4.592 30 50 FJEA C=C(C)[C@H](Cc1ccccc1)S(=O)(=O)C([Si](C)(C)C)[Si](C)(C)C 195792876 FGGDPKRCOCODAO-KRWDZBQOSA-N 368.691 4.712 30 50 FJEA O=C(Nc1cccc(Cl)c1)O/N=C(\c1ccccc1)c1ccccn1 4997365 RFRJSRWNANFWNI-PTGBLXJZSA-N 351.793 4.736 30 50 FJEA Cc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2 6819500 FWGCMAPVOCLDGS-YOEHRIQHSA-N 365.860 4.653 30 50 FJEA CC1=C(C)C(=O)C(c2cccc(CCCCCCC(=O)O)c2)=C(C)C1=O 100084544 QABFLCMWFHMKLZ-UHFFFAOYSA-N 354.446 4.526 30 50 FJEA N#CCCCn1cc(C(=O)N2CCC(c3ccccc3)CC2)c2ccccc21 469372946 HXAUFCFBSPZCLE-UHFFFAOYSA-N 371.484 4.965 30 50 FJEA O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc3ncccc3c12 754900 RVXCTROXRNSZSG-QFIPXVFZSA-N 371.396 4.816 30 50 FJEA Cc1ccc(/C=N/n2c(S)nnc2-c2ccc(C(C)(C)C)cc2)s1 2272985 QGRYPTHGGJMRGP-YBFXNURJSA-N 356.520 4.783 30 50 FJEA Cc1c(/N=C/c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 787734 GNVXXDVXLLRZHG-SRZZPIQSSA-N 360.244 4.542 30 50 FJEA O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccc(-c2ccccc2)cc1 5902534 YNJSEWIMVOHLQB-UHFFFAOYSA-N 351.429 4.586 30 50 FJEA COc1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)ccc1OC(F)F 6641886 ZFEHDGIXLZMIFL-FNORWQNLSA-N 370.298 4.794 30 50 FJEA CC#CCN(Cc1ccco1)Cc1nc(-c2ccc(OCC)cc2)oc1C 20997413 LHFSBXRPSQTQDO-UHFFFAOYSA-N 364.445 4.667 30 50 FJEA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCCC2 4181588 VEBXBONIIXZWPN-UHFFFAOYSA-N 363.442 4.714 30 50 FJEA CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OCC)cc1 19923551 WUMHSORBRHXWCU-OXJNMPFZSA-N 373.493 4.586 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@@H]1c1cccs1 252486431 HLDBHDBDJVXUNV-YLJYHZDGSA-N 354.471 4.630 30 50 FJEA CC[C@H](C)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 1121472 KXEMJILZOFVAQR-ZDUSSCGKSA-N 354.475 4.639 30 50 FJEA C(=N/N1CCN(c2ccccc2)CC1)\c1cccc(Oc2ccccc2)c1 1743141 MLSUNDNHXIOMTJ-LYBHJNIJSA-N 357.457 4.635 30 50 FJEA CCn1ncc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3F)o2)c1C 6490056 GGIAZADQZLEKJR-BQYQJAHWSA-N 372.371 4.558 30 50 FJEA COc1ccc([C@@H]2C/C(=N/O)[C@@H](C(C)C)[C@@H](c3ccc(OC)cc3)N2)cc1 100584461 YAYNGOKHOQNKCD-XOZYJFAZSA-N 368.477 4.582 30 50 FJEA N#Cc1ccc(-c2ccc(C(=O)N3CCC4(CCCCCC4)C3)cc2)cn1 426423193 ZEUVZOZFGSMVPF-UHFFFAOYSA-N 359.473 4.807 30 50 FJEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1Br 1302197 QLDRDCKQFLYWOP-LICLKQGHSA-N 365.300 4.633 30 50 FJEA CCOc1ccc(NC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)cc1 985247 FQFDFLAFXPOPNP-UHFFFAOYSA-N 369.848 4.750 30 50 FJEA O=C1CCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(ccc3ccccc13)N2 1445916 ZWHRERQXQMRKFQ-NRFANRHFSA-N 355.393 4.743 30 50 FJEA O=C(O/N=C(\c1ccccc1)c1ccccn1)c1cccc2ccccc12 4724807 SEZNZZNGJOKCKO-YYDJUVGSSA-N 352.393 4.844 30 50 FJEA Fc1ccc(-c2cc3ncnc(N/N=C4/C[C@H]5C=CC[C@@H]45)c3s2)cc1 198578096 YOWRAZPJWXMRLR-PNMTZTDFSA-N 350.422 4.861 30 50 FJEA CC[C@H](/N=C(/O)N1Cc2ccccc2C2(CCC2)C1)c1c(C)noc1C 329304939 XKBJODOBVKRKKC-SFHVURJKSA-N 353.466 4.594 30 50 FJEA N#Cc1ccc(Oc2nc(-c3ccccc3)nnc2-c2ccccc2)cc1 1397787 CQMNNEKWDDJRNX-UHFFFAOYSA-N 350.381 4.870 30 50 FJEA C=CCOc1c(Cl)cc(CN[C@H](C)c2nc3ccccc3[nH]2)cc1OC 55308378 WHPBXMMPEZMBNB-CYBMUJFWSA-N 371.868 4.641 30 50 FJEA C=C(Cl)CCc1nc(-c2ccc(F)cc2)nn1-c1cccc(C#N)c1 1875348764 BYNLYRXZAILYKA-UHFFFAOYSA-N 352.800 4.630 30 50 FJEA CCOc1ccc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)cc1 1286414 BJJXDQKCDPBTFD-SRZZPIQSSA-N 372.881 4.505 30 50 FJEA O=c1c(/C=N/c2ccccc2)c(Sc2ccccc2)nc2ccccn12 1496667 UTHMWGZFLWWXGV-PXLXIMEGSA-N 357.438 4.596 30 50 FJEA C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N/c1ccc(O)cc1 96523218 ZCRXPCDJIRXBKM-HATACVMWSA-N 370.861 4.836 30 50 FJEA S=C(N/N=C/c1ccccc1OCc1ccccc1)Nc1ccccc1 1062695 TXQHZARCRNLYJQ-PXLXIMEGSA-N 361.470 4.586 30 50 FJEA N#Cc1c(-c2ccc([C@H]3CCCCO3)s2)cc(-c2cc[nH]c2)nc1N 71524107 UCBRTIQDRVQQPD-MRXNPFEDSA-N 350.447 4.501 30 50 FJEA N#Cc1cnn2c1N[C@H](c1ccc(Cl)c(Cl)c1)C[C@H]2C(F)(F)F 2766703 PIMDOMOARPJKEZ-RYUDHWBXSA-N 361.154 4.722 30 50 FJEA COc1ccc(C(=O)/C=C/Nc2cc(Cl)cc(Cl)c2)cc1OC 910576 DAPRKBYOOSMBLG-AATRIKPKSA-N 352.217 4.819 30 50 FJEA N#CC1CC2(C1)CC(C(=O)N1CCc3sccc3[C@H]1c1ccccc1)C2 2325735161 RMIAEQXEHITXMI-BXXDCDIGSA-N 362.498 4.552 30 50 FJEA C=CCn1c(SCCC)nc2sc3c(c2c1=O)CCc1ccccc1-3 1820216 KEVYJDLJLCDSKR-UHFFFAOYSA-N 368.527 4.912 30 50 FJEA aggregator N#Cc1cnn2c1N[C@@H](c1ccc(Cl)c(Cl)c1)C[C@@H]2C(F)(F)F 2766704 PIMDOMOARPJKEZ-VXGBXAGGSA-N 361.154 4.722 30 50 FJEA CCCCC/C(=C/B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1 169839036 KBMWLQPDFRGVTD-PFONDFGASA-N 350.117 4.756 30 50 FJEA CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)O 64857739 MBDKGXAMSZIDKF-VJIACCKLSA-N 369.546 4.586 30 50 FJEA in-vitro CCN(Cc1ccc(C)o1)C(=O)c1ccc(-c2cc(C)c(C#N)c(C)n2)cc1 584896709 RKRMJJXSVUDUDN-UHFFFAOYSA-N 373.456 4.801 30 50 FJEA O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccc(Cl)cc1 5740280 LXVIJFWYOYTUHY-UHFFFAOYSA-N 359.836 4.726 30 50 FJEA C[C@H]1C[C@H]1C(=O)/N=C1\c2ccccc2CN1c1cccc(C(F)(F)F)c1 136356001 KQWZOGSDOXVTDB-YRLHGQLJSA-N 358.363 4.655 30 50 FJEA O=C(C[n+]1c(-c2ccc(Cl)cc2)cn2c1CCCCC2)c1ccccc1 5899566 UKHMEHOHLKZHJB-UHFFFAOYSA-N 365.884 4.705 30 50 FJEA C=CCn1cc(-c2c(-c3ccccc3)ncn2[C@H](CC)COC)c(C)n1 65385742 KUALDDWRQSMFTK-GOSISDBHSA-N 350.466 4.506 30 50 FJEA O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccc(OC(F)F)cc2)c1 6471930 RYKYGGWJBRTUGZ-DNTJNYDQSA-N 358.247 4.548 30 50 FJEA Cc1nn(C)cc1C(=O)/C=C\c1ccc(COc2ccc(F)cc2Cl)o1 30851988 KLDAQJOILABSGU-SREVYHEPSA-N 374.799 4.589 30 50 FJEA Cc1cc(-c2ccccc2)sc1C(=O)/C=C1/Nc2ccccc2NC1=O 100100104 NETOQIXHYRJWBI-SFQUDFHCSA-N 360.438 4.854 30 50 FJEA O/C(=N/CCc1nc2ccccc2o1)c1cccc(OCc2ccccc2)c1 328591763 GLVFTDXAYFIHOC-UHFFFAOYSA-N 372.424 4.954 30 50 FJEA C#CCN(CC)C(=O)Nc1ccc(-c2nc3ccc(F)cc3s2)cc1 2325838948 DLBZPCKKLXKVCC-UHFFFAOYSA-N 353.422 4.589 30 50 FJEA C=CCOc1c(Cl)cc(CN2CCC[C@H]2c2nc(C)no2)cc1Cl 55414188 GXAYAZKPTWLUSC-HNNXBMFYSA-N 368.264 4.587 30 50 FJEA Cc1cc2c(cc1C)N[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 1389122 GFRIEYCLZBYNFH-NRFANRHFSA-N 363.417 4.797 30 50 FJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 3904888 ZETZPDLKWUUETF-JOCHJYFZSA-N 364.420 4.743 30 50 FJEA CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(Oc2ccccc2)cc1 16663427 YYSPKVDKURESEY-FLFQWRMESA-N 370.412 4.670 30 50 FJEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(NC(=O)c2ccco2)c(C)c1 55072837 RTBNDIDZNKVVOE-SJLPKXTDSA-N 364.445 4.576 30 50 FJEA Cc1ccc(N2CCCC2)c(C(O)=Nc2nc3ccc(Cl)nc3s2)c1 328595295 QGMBHUAXLNUUSR-UHFFFAOYSA-N 372.881 4.890 30 50 FJEA Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)c(Cl)c2)n1 722073 QHILLERABDSNRH-UHFFFAOYSA-N 351.258 4.852 30 50 FJEA Cc1ccc(N2CCN(/N=C/c3cccc(Oc4ccccc4)c3)CC2)cc1 1743512 ZDPBOGULLIBARO-NCELDCMTSA-N 371.484 4.943 30 50 FJEA CN(C)c1ccc(C#N)cc1CNc1ccc(N2CCc3ccccc32)cc1 1875361462 SREVQBQBAUZNCX-UHFFFAOYSA-N 368.484 4.931 30 50 FJEA Fc1c(F)c2c(F)c(F)c1CCc1c(F)c(F)c(c(F)c1F)CC2 100051801 GUHKMHMGKKRFDT-UHFFFAOYSA-N 352.224 4.683 30 50 FJEA in-vitro COc1ccc([C@@H]2C/C(=N/O)[C@@H](C(C)C)[C@H](c3ccc(OC)cc3)N2)cc1 100584453 YAYNGOKHOQNKCD-SIMXPBIPSA-N 368.477 4.582 30 50 FJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 629523 GLEFXODWLPNDKP-GOSISDBHSA-N 373.880 4.507 30 50 FJEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1 1213066 ZQDYASFTJTZOCP-HXUWFJFHSA-N 367.489 4.551 30 50 FJEA C=CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S 4478033 VTNCRPCMMMESTB-QGOAFFKASA-N 367.495 4.653 30 50 FJEA CC[C@H](C)/N=C/c1c(SCc2ccccc2)nc2c(C)cccn2c1=O 102306506 AVEPGBGFXFRFHH-QPNANDPSSA-N 365.502 4.513 30 50 FJEA N#Cc1ccccc1COc1ccc(C(=S)N2CCCC2)cc1Cl 1072870 RACKKIFMTOUOBK-UHFFFAOYSA-N 356.878 4.562 30 50 FJEA Cc1ccc(-c2nc3cc(/N=C/c4ccc([N+](=O)[O-])o4)ccc3n2C)cc1 6160917 QNSUGFXBOUOSHJ-CIAFOILYSA-N 360.373 4.801 30 50 FJEA CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 43009609 AIULWNKTYPZYAN-SFHVURJKSA-N 350.499 4.794 30 50 FJEA endogenous,in-man COc1ccc2cc(CN3CCC[C@H](C#N)C3)c(-c3cccc(C)c3)nc2c1 72422680 DBJFLZHHLUAUNP-GOSISDBHSA-N 371.484 4.954 30 50 FJEA C=C(C)[C@@H](Cc1ccccc1)S(=O)(=O)C([Si](C)(C)C)[Si](C)(C)C 195792873 FGGDPKRCOCODAO-QGZVFWFLSA-N 368.691 4.712 30 50 FJEA CC(C)(C)OC(=O)Nc1ccc([C@@H]2C[C@H]2B2OC(C)(C)C(C)(C)O2)cc1 1875389963 YVCVGMFZJPXVPJ-JKSUJKDBSA-N 359.275 4.983 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc([N+](=O)[O-])c1 753171 UDTSYRNNMDSREV-HXUWFJFHSA-N 363.417 4.817 30 50 FJEA Cc1nc(Nc2nc3ccccc3o2)nc(-c2ccc(Cl)cc2)c1C#N 1255627 CRNGMLGBTATPFF-UHFFFAOYSA-N 361.792 4.862 30 50 FJEA CCCCOc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1 4360411 CMGYZEBUFSUFFQ-DEDYPNTBSA-N 361.898 4.839 30 50 FJEA C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Nc1ccccc1 5426920 NOLDGTJWESGUBY-UHFFFAOYSA-N 368.824 4.610 30 50 FJEA O=C1C[C@H](c2c(F)cccc2Cl)CC(O)=C1[C@H]1NCCc2ccccc21 20389301 IKUGWBZHIPHPDF-ASSNKEHSSA-N 371.839 4.625 30 50 FJEA Cc1noc(C)c1[C@H](C)C/N=C(/O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12 328608508 ZDYCPBNAJWNWEJ-OLPMXTGOSA-N 368.477 4.870 30 50 FJEA Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1 1231343 UIQGQEXAPXEYGH-UHFFFAOYSA-N 373.364 4.934 30 50 FJEA CCCCCCCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] 104241915 OQPZHAYCNCHNGH-UHFFFAOYSA-N 368.390 4.964 30 50 FJEA C=CCO/N=C(/CCC)[C@H]1/C(=N\OCC)CC(C)(C)C/C1=N\OCC 253389483 VVKYCMXPCMOVKQ-QUEGVEADSA-N 351.491 4.566 30 50 FJEA Cc1cc([C@H](N/C(O)=N/[C@H]2CCOC3(CCCC3)C2)C2CC2)ccc1F 328807248 CSVJZOGNFKDUBU-PKOBYXMFSA-N 360.473 4.581 30 50 FJEA Cc1ccsc1[C@H](Cc1ccccc1)NC(=O)c1cc(C#N)oc1C 225492467 LNZJAUHFHXQBBA-SFHVURJKSA-N 350.443 4.543 30 50 FJEA N#Cc1ccc2c(c1)CCC[C@@H]2NC(=O)C12CCC(C(F)(F)F)(CC1)C2 2325829724 QNHBLMHHJNBGSG-IVMQYODDSA-N 362.395 4.565 30 50 FJEA Cc1ccsc1/C=N/n1c(S)nnc1-c1ccc(C(C)(C)C)cc1 6208523 BGMWSUWJOQNEBF-YBFXNURJSA-N 356.520 4.783 30 50 FJEA CCOc1ccc(/C=C/c2nc(C#N)c(Nc3ccc(OC)cc3)o2)cc1 6870296 JNUOTDUGSYLMHR-AWNIVKPZSA-N 361.401 4.868 30 50 FJEA Cc1ccccc1-c1cc(O)c2c(c1)CN(Cc1ccc(C#N)cc1)CCO2 67690649 ZSHZTCLQWFYYJG-UHFFFAOYSA-N 370.452 4.634 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2Cl)C[C@H]1c1cccc(C)c1 252482890 DPWBNFXULIGDAD-GHTZIAJQSA-N 368.860 4.968 30 50 FJEA CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 19923540 CHVRHLRNZKKBFI-KSSFIOAISA-N 363.885 4.841 30 50 FJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(OC)cc1 945524 ICWDHAAZIIFFKF-UHFFFAOYSA-N 356.429 4.982 30 50 FJEA N#Cc1nc(-c2ccco2)oc1NC[C@H](c1cccs1)N1CCCCC1 28251142 WYVXHZHRGBKJNI-OAHLLOKOSA-N 368.462 4.507 30 50 FJEA C=CC[C@@]1(c2nnc(-c3ccccc3)o2)CCCN1C(=O)OC(C)(C)C 170618882 MZHSDXITTKZTIK-FQEVSTJZSA-N 355.438 4.539 30 50 FJEA CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1 1213070 ZQDYASFTJTZOCP-FQEVSTJZSA-N 367.489 4.551 30 50 FJEA COc1ccc(/C(C)=N/Nc2nc(-c3sc(C)nc3C)cs2)cc1 4991739 MKYKKXYPGHCSSX-KEBDBYFISA-N 358.492 4.728 30 50 FJEA COc1ccc(OC(=O)C/C=N\OCc2c(Cl)cccc2Cl)cc1 5210791 MJLRVLMLEBEXOM-JMIUGGIZSA-N 368.216 4.500 30 50 FJEA O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccccc1O 5678526 GGLNAAMLHQQDKS-VGOFMYFVSA-N 365.241 4.591 30 50 FJEA O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccc(Cl)cc1Cl 17247492 AGSVNVMWFWBJHO-UHFFFAOYSA-N 372.275 4.579 30 50 FJEA N#Cc1ccccc1-c1cccc(C(=O)N(CC2CCC2)C[C@H]2CCCO2)c1 426401583 AVVIOFQIOGUYLP-JOCHJYFZSA-N 374.484 4.647 30 50 FJEA COc1cc(/C=N/N=C2c3ccccc3-c3ccccc32)cc(OC)c1OC 1187027 ZUMPJJDRKFKVSZ-ZVHZXABRSA-N 372.424 4.564 30 50 FJEA CC[C@@H](SC)C(O)=Nc1nc(-c2ccc(Br)cn2)cs1 328589898 OFVGUEYSSCLPDA-LLVKDONJSA-N 372.313 4.697 30 50 FJEA N#Cc1ccccc1COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 665172 SHWGCWAHUUGCCG-UHFFFAOYSA-N 365.388 4.600 30 50 FJEA Cc1cc(C)n(-c2cc(Oc3ccc(C#N)cc3)nc(-c3ccccc3)n2)n1 755551 KLESCXSEZRJZSM-UHFFFAOYSA-N 367.412 4.610 30 50 FJEA COc1cc(/N=C/c2cc(Br)ccc2O)c(OC)cc1Cl 1107482 JYMQLKXKILHLSC-QGMBQPNBSA-N 370.630 4.576 30 50 FJEA Cc1cnc(Br)c(N/C(O)=N/[C@@H](C)c2ccc(F)cc2F)c1 328594015 JAJRZXNBQQCECD-VIFPVBQESA-N 370.197 4.518 30 50 FJEA N#C[C@H](/C=N/OCc1ccc(Cl)cc1)c1ccc(OCCCF)cc1 4092216 LYBICWBONBGDAW-YXUUZYBBSA-N 360.816 4.888 30 50 FJEA COc1ccc(/C(C)=N/N=c2/[nH]c(-c3ccc4c(c3)CCC4)cs2)cc1 43761243 AGPANINVGQLFNQ-OEAKJJBVSA-N 363.486 4.565 30 50 FJEA CC[C@@H]1CCc2c(sc(NC(=O)COc3ccc(C)cc3C)c2C#N)C1 6706945 VDQWVAXLNITAJF-OAHLLOKOSA-N 368.502 4.769 30 50 FJEA C=CCC1(CC=C)CCCCN1Cc1nc(Cc2cccc(F)c2)no1 11839740 LQUGNBPGZXIEMB-UHFFFAOYSA-N 355.457 4.676 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2 18190058 ZQKBFEWLMICUNK-OAQYLSRUSA-N 362.429 4.637 30 50 FJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1 19790713 HNIZAJYNHIDENT-NRFANRHFSA-N 365.473 4.530 30 50 FJEA C[C@@H]1CCCC[C@H]1N/C=C1/Nc2ccc(Br)c(Cl)c2C1=O 100443244 FZRRFBNWMOBSBK-QMJOALNRSA-N 369.690 4.720 30 50 FJEA Cc1nc(-c2ccccc2)sc1C(=O)/C=C/NOCc1ccccc1 221596451 XDZWZUAPKBBBGD-OUKQBFOZSA-N 350.443 4.536 30 50 FJEA Cc1ccc(-c2nc(N/N=C/c3ccccc3O)c3ccccc3n2)cc1 4989731 NJQDDVQBKAOIQG-OEAKJJBVSA-N 354.413 4.757 30 50 FJEA Cc1c(C(=O)ON=C2CCC(c3ccccc3)CC2)cccc1[N+](=O)[O-] 1178635 UBYCDENOIFUMMI-UHFFFAOYSA-N 352.390 4.774 30 50 FJEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1cn(C2CCCCCC2)nn1 12457408 CCYFNALLEZGKSA-PMACEKPBSA-N 368.525 4.855 30 50 FJEA COc1ccc([C@@H]2C/C(=N/O)[C@H](C(C)C)[C@@H](c3ccc(OC)cc3)N2)cc1 100584456 YAYNGOKHOQNKCD-OBLVSXFLSA-N 368.477 4.582 30 50 FJEA C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(C)cc1 4814724 VJXPDRXDGACQAG-UHFFFAOYSA-N 366.446 4.640 30 50 FJEA N#CCCn1cc(C(=O)Nc2ccccc2Cl)c(-c2ccc(F)cc2)n1 3410582 BRGYDQRUAJFGJM-UHFFFAOYSA-N 368.799 4.509 30 50 FJEA CC1(C#N)CCN(C(=O)c2ccc(-c3[nH]cnc3-c3ccccc3)cc2)CC1 426526317 WSBLVDYEZLPHAX-UHFFFAOYSA-N 370.456 4.510 30 50 FJEA Cc1ccc2c(c1)CC[C@H](/C(O)=N/[C@H](C)c1ccc3c(c1)CCC(O)=N3)O2 330036585 YIZDWKZYZMIJQM-JLTOFOAXSA-N 364.445 4.941 30 50 FJEA Fc1ccc(-c2n[nH]cc2/C=N\Nc2ccnc3cc(Cl)ccc23)cc1 29763578 GANYATBLHHGNKC-RMORIDSASA-N 365.799 4.863 30 50 FJEA O/C(=N/[C@H]1CCc2c[nH]nc2C1)C1(Cc2cccc(Cl)c2)CCCC1 329882965 QMTGEIVVJBCRJY-KRWDZBQOSA-N 357.885 4.680 30 50 FJEA CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO 32840902 RZRNAYUHWVFMIP-XTXLJPNXSA-N 356.547 4.920 30 50 FJEA biogenic,in-vivo N#Cc1c(Cl)nsc1N1CCC[C@H]1c1nc(-c2ccccc2F)c[nH]1 170654438 JXZDCWJHOIYYSL-AWEZNQCLSA-N 373.844 4.539 30 50 FJEA N#Cc1c(-c2ccccc2Cl)noc1/C=C/Nc1ccc(C(=O)O)cc1 2581967 XGQJEIMAAQBFET-MDZDMXLPSA-N 365.776 4.648 30 50 FJEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(F)c(F)c1 5014309 RGBKRWAEWZIGRI-CSKARUKUSA-N 352.178 4.926 30 50 FJEA Cc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1 6819519 WITPDUBSAQNPLP-NVXWUHKLSA-N 365.860 4.653 30 50 FJEA O/C(COc1cc(Cl)cc(Cl)c1)=N/[C@@H]1CC[C@H](N2CCCCC2)C1 328589820 IMVBGJCHHDABAT-CVEARBPZSA-N 371.308 4.736 30 50 FJEA COc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)cc1 787999 CVPXXNOBDFJVRA-UHFFFAOYSA-N 354.413 4.600 30 50 FJEA C=CCc1ccc(OCCOCCOc2cc(C)ccc2C)c(OC)c1 2991251 QIAOCFYNMHRORQ-UHFFFAOYSA-N 356.462 4.515 30 50 FJEA Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(N)c3)cc2)c1 4421737 DFJSEIDXVUREKW-PHEQNACWSA-N 368.436 4.643 30 50 FJEA O=C(O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2)cc1 18052022 IWDAJIGSYCLHBO-RNIAWFEPSA-N 372.380 4.584 30 50 FJEA C=CCOc1c(Cl)cc(CN2CCC[C@@H]2c2nc(C)no2)cc1Cl 55414189 GXAYAZKPTWLUSC-OAHLLOKOSA-N 368.264 4.587 30 50 FJEA CC(C)c1noc([C@H](/N=C(/O)C[C@H]2CCC[C@@H](C)C2)C2CCOCC2)n1 328613716 TXCZXHAXERPZDH-RVKKMQEKSA-N 363.502 4.834 30 50 FJEA O=C(C#CC1(C(F)(F)F)CC1)N1Cc2ccccc2C[C@H]1c1ccccc1 2325828761 QOJKTZUDYMNCCT-IBGZPJMESA-N 369.386 4.659 30 50 FJEA CCCCCCCCOC(=O)c1c(C)n(C)c2ccc(OC(C)=O)cc12 2896436 UPQSNSAPDDUERX-UHFFFAOYSA-N 359.466 4.929 30 50 FJEA CCn1ncc(Br)c1/C=C/C(=O)c1ccc2ccccc2c1 6490038 LXYMSIWJYFTADD-MDZDMXLPSA-N 355.235 4.715 30 50 FJEA FC(F)(F)c1cnc(NCC/N=C\c2ccc(Cl)cc2)c(Cl)c1 95921811 FMOVHCCDPDNVGG-WNFQYIGGSA-N 362.182 4.938 30 50 FJEA Cc1ccc(NC(=O)CSc2nc(C)c(Cl)c(C)c2C#N)cc1C 1429266 YUOVFUKRICSTIM-UHFFFAOYSA-N 359.882 4.571 30 50 FJEA Cc1sc([C@@H](C)Nc2cnc(C#N)cn2)nc1-c1ccc(Cl)cc1 126886431 MWWAGISUJGKYFB-SNVBAGLBSA-N 355.854 4.607 30 50 FJEA Cc1cc(C)c(C#N)c(OC(=O)c2c(Cl)cc(Cl)cc2Cl)n1 1388251 MLVONFRYJKYHCV-UHFFFAOYSA-N 355.608 4.750 30 50 FJEA CCCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCO3)c2C#N)cc1 13328566 OUFMVCOJLLOEHX-KRWDZBQOSA-N 354.475 4.665 30 50 FJEA FC(F)Oc1ccccc1/C=N/Nc1ncnc2sc3c(c12)CCCC3 4159501 FERMUEOLKGELMQ-NUGSKGIGSA-N 374.416 4.618 30 50 FJEA CC1(C)CC(=O)C([C@@H]2c3ccccc3O[C@H]3CC(C)(C)CC(=O)[C@@H]32)=C(O)C1 5295665 VMISFGVZIWWBFS-ZJOUEHCJSA-N 368.473 4.738 30 50 FJEA C=C(C)COc1c(CN2CCC[C@@H]2c2c(C)noc2C)cccc1OC 55414851 IEVIZZYTYOFACD-GOSISDBHSA-N 356.466 4.592 30 50 FJEA COc1c(Cl)cc(Cl)cc1[C@@H](C#N)N1N=C(C)C[C@H]1c1ccccc1 239164789 MXIJKSTURHMVDS-ZWKOTPCHSA-N 374.271 5.390 30 50 FJEA Cc1ccnc(C)c1N=C(O)COc1ccc(Br)cc1Cl 328594877 FIALODDXWALUNT-UHFFFAOYSA-N 369.646 4.781 30 50 FJEA COc1c(Cl)cc(Cl)cc1C(=O)Nc1sc(C)c(C)c1C#N 4841228 YQSMJDABKCEHSK-UHFFFAOYSA-N 355.246 4.804 30 50 FJEA C=CCOc1c(Cl)cc(CN[C@H](CC)c2ccnn2C)cc1Cl 55307609 OSOSPPIHZCWHPX-OAHLLOKOSA-N 354.281 4.533 30 50 FJEA CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccccc2)C(=O)C1 100003714 GVCHLMRZZGMMSD-LJQANCHMSA-N 368.473 4.546 30 50 FJEA CC1(C)CC(=O)C([C@@H]2c3ccccc3O[C@@H]3CC(C)(C)CC(=O)[C@@H]23)=C(O)C1 5295553 VMISFGVZIWWBFS-SVFBPWRDSA-N 368.473 4.738 30 50 FJEA Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C(F)(F)F)cc1 5450576 JZVOTCUQGHKQHG-ZVBGSRNCSA-N 366.343 4.648 30 50 FJEA N#Cc1ccccc1CSc1nnc(-c2ccco2)n1-c1ccccc1 2861779 QWMHYNVQLUWING-UHFFFAOYSA-N 358.426 4.691 30 50 FJEA CC(=O)Nc1ccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)cc1 5561277 HIQZIVJVYIZYBS-VAWYXSNFSA-N 373.250 4.606 30 50 FJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(F)c1 13285545 RMPRIJXXIUNJND-FQEVSTJZSA-N 371.452 4.527 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccc(Cl)cc1 170618197 JBNULGJUOZUOFN-PZJWPPBQSA-N 368.860 4.968 30 50 FJEA Cc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1 6819521 WITPDUBSAQNPLP-DOTOQJQBSA-N 365.860 4.653 30 50 FJEA CC(C)c1csc([C@@H](C#N)C(=O)c2ccc(-c3ccccn3)s2)n1 2325739954 PLTVENDXAZHWGP-LBPRGKRZSA-N 353.472 4.880 30 50 FJEA COc1ccc(OC)c(N/C=C/C(=O)c2ccc(Cl)cc2Cl)c1 1143040 ONWSAPKHQPTQEK-BQYQJAHWSA-N 352.217 4.819 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(O)cc1)C(=O)C[C@H]2c1ccccc1 3102157 YDDIWPUZKZFPAU-SFHVURJKSA-N 361.441 4.556 30 50 FJEA Fc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 245318925 XNQSWLMNTBLBQH-UHFFFAOYSA-N 371.459 4.547 30 50 FJEA COc1ccc(/C=N/N=c2\[nH]c(-c3ccc(Cl)cc3)c(C)s2)cc1 15222487 VWSJEJDKOUDGMB-RGVLZGJSSA-N 357.866 4.648 30 50 FJEA CC1(C)CC(=O)C2=C(O)C=C(c3ccc(Cl)cc3)C(C#N)(C#N)[C@@H]2C1 23550042 QRWTWSKXJBYLCD-OAHLLOKOSA-N 352.821 4.588 30 50 FJEA C[C@@H]1[C@@H](N2C(=O)C3=C(CCCC3)[C@H]2Nc2ccc(C#N)cc2)CCC[C@H]1C 239038633 DOLAWJXGFDDMGH-AERDPVEMSA-N 363.505 4.834 30 50 FJEA C[C@]12CC[C@H]3[C@H](CC[C@@H]4CC(=NO)CC[C@]34C)C1=CC=C2C1=CC(=O)OC1 253534028 WSWBLRYWYTUKKN-YIQKULIMSA-N 367.489 4.799 30 50 FJEA biogenic Cc1ccsc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl 239174524 QEKTWPPNURCVKE-UHFFFAOYSA-N 369.302 4.793 30 50 FJEA COc1ccc(C(=O)CSc2nc(-c3ccccc3)ccc2C#N)cc1 1125953 JNTZVKRUMXTJJT-UHFFFAOYSA-N 360.438 4.604 30 50 FJEA C=C(C)CN(CC)C(=O)c1csc2nc(-c3ccc(Cl)cc3)cn12 15063995 PICSRANCHOYLLP-UHFFFAOYSA-N 359.882 4.754 30 50 FJEA Cc1ccc(S(=O)(=O)Nc2ccccc2N=Cc2ccc(F)cc2)cc1 254679547 OMETVNRHDMJBAM-UHFFFAOYSA-N 368.433 4.686 30 50 FJEA C=C(C)Cn1c(SC)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 715973 FPAUSMQFOYESRF-GFCCVEGCSA-N 362.564 4.907 30 50 FJEA N#Cc1c2c(c(NCCc3ccccc3)n3c1nc1ccccc13)CCC2 787991 MYFNIOHPAQDQKC-UHFFFAOYSA-N 352.441 4.502 30 50 FJEA Cl/C(=C\C=N\N1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1 5571957 NMPKIYBCZAQUBX-FVMSWMTASA-N 360.288 4.728 30 50 FJEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccc(CC)cc1 170615260 YVVCHBUKICQKKW-JTHBVZDNSA-N 362.469 4.877 30 50 FJEA CC1CCN(C(=S)c2ccc(OCc3ccccc3C#N)cc2)CC1 1072954 NLQMCDKLZMOSJI-UHFFFAOYSA-N 350.487 4.545 30 50 FJEA CCc1nnc(C)cc1C(O)=Nc1nc2ccccc2n1C1CCCCC1 329441752 BLVXPEYSVAWJLY-UHFFFAOYSA-N 363.465 4.839 30 50 FJEA Cc1ccc(-c2c(C#N)c(N)nc(SCc3ccccc3)c2C#N)cc1 20094531 JYLPGMOJKJAKGZ-UHFFFAOYSA-N 356.454 4.675 30 50 FJEA Cc1ccc([C@]23C[C@@H]2CN(C(=O)Nc2ccc(CC#N)cc2Cl)C3)cc1 2325781577 KOJVHGQZDNIALH-DYESRHJHSA-N 365.864 4.520 30 50 FJEA CCCCCCCCCCCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1 100308296 NUPLCALTZIZREL-UHFFFAOYSA-N 363.454 4.942 30 50 FJEA N#Cc1ccc(Oc2ccccc2Oc2ccc(C#N)c(C#N)c2)cc1C#N 639059 WZJFBONYJSRRPZ-UHFFFAOYSA-N 362.348 4.758 30 50 FJEA Nc1ccc(C(=O)c2ccccc2)cc1NC1=CC(=O)C[C@@H](c2ccco2)C1 16956909 OSCZTSQNWOSRIV-KRWDZBQOSA-N 372.424 4.535 30 50 FJEA CC1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@]32C)OCCO1 257358526 UZFAHGVPTQGKJB-CGXUPHRESA-N 358.522 4.898 30 50 FJEA O/C(=N/[C@@H]1CCCc2sc(Cl)cc21)c1cc2c(nc1O)CCCC2 329258168 FFQGNGBBMJBRGG-CQSZACIVSA-N 362.882 4.763 30 50 FJEA C=CCOc1c(Br)cc(Br)cc1Br 1668379 RZLLIOPGUFOWOD-UHFFFAOYSA-N 370.866 4.539 30 50 FJEA biogenic,in-vitro Cc1cccc(OCC(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1 1002557 SOHVPYLHERGATK-UHFFFAOYSA-N 362.454 4.921 30 50 FJEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)c1 6055685 XAPPHSXAHBGMSJ-VCHYOVAHSA-N 373.279 4.561 30 50 FJEA C/C(=N\Nc1nc(O)c2ccccc2n1)c1cccc(-c2ccccc2)c1 2325738058 NIBIJMMKYPWGKN-MFKUBSTISA-N 354.413 4.839 30 50 FJEA C=CCNC(=O)c1cc(-c2ccc(C)cc2)c2cc(OC)c(OC)cc2c1 2333650 UOJGHLKANBUFDL-UHFFFAOYSA-N 361.441 4.748 30 50 FJEA C/C(=N\OC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1)c1ccccc1 4957798 GPHISIMALAIICV-RYEBZEHMSA-N 355.437 4.960 30 50 FJEA C[C@H]1CC(=O)C=C(Nc2ccc(NC(=S)Nc3ccccc3)cc2)C1 5211405 DUMRUGNWBOXZKT-CQSZACIVSA-N 351.475 4.790 30 50 FJEA Cc1nc(N/N=C\c2ccc(Br)cc2)cc(-c2ccccc2)n1 32492045 AGVIMHZCSVKXCP-NDENLUEZSA-N 367.250 4.661 30 50 FJEA COc1ccc2cc(CN3CCC[C@@H](C#N)C3)c(-c3cccs3)nc2c1 72410690 FAFWNHRPLRKRGL-HNNXBMFYSA-N 363.486 4.707 30 50 FJEA Cc1c(CCC(C)C)c(-n2ccnc2C)n2c(nc3ccccc32)c1C#N 638082 BBKRJPRBKOGDRW-UHFFFAOYSA-N 357.461 4.750 30 50 FJEA O=[N+]([O-])c1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 2831146 BHRBGYQAKAEQKX-UHFFFAOYSA-N 355.165 4.962 30 50 FJEA Cc1ccc(NC(=O)CCCC(=O)[C@H](C#N)c2ccccc2Cl)cc1C 6488145 RPALFUZFFWUINE-GOSISDBHSA-N 368.864 4.942 30 50 FJEA C[C@]1(/N=C(/O)CCc2nnc(C3CCCC3)o2)CCCc2ccccc21 329635444 XWYJDPXXIJFDLT-NRFANRHFSA-N 353.466 4.868 30 50 FJEA Cc1csc(/C(O)=N/Cc2ncc(C(C)(C)C)o2)c1Br 331129342 ISWXDNZIAVQMCY-UHFFFAOYSA-N 357.273 4.609 30 50 FJEA O=C1CC(c2ccco2)CC(=O)C1=CNc1cc(Cl)ccc1Cl 1217464 KTZRKQLDCOKQSJ-UHFFFAOYSA-N 350.201 4.598 30 50 FJEA C=C(C)Cn1c(CCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21 2721558 YGFUAEOBNJZRGE-UHFFFAOYSA-N 367.880 4.628 30 50 FJEA CC(C)c1ccc(/C=C/C(=O)c2cc(CC(=O)O)cc(Cl)c2O)cc1 4528867 SXWDZJKSUPLWCX-VMPITWQZSA-N 358.821 4.692 30 50 FJEA COc1ccc(-c2csc(NC(=O)c3ccccc3)c2C#N)cc1OC 1052165 BINYGAZIUNMUNU-UHFFFAOYSA-N 364.426 4.556 30 50 FJEA C=CCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1777081 UEPJWQYXVVEEGD-UHFFFAOYSA-N 372.760 4.940 30 50 FJEA CCCCCCCCCCC/C=C/C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 113490972 BUBHHSHBKWNLLG-VVLLFNJHSA-O 370.554 4.556 30 50 FJEA in-vitro C=CCN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 12343722 LSXWJXRDLAQVLV-LDADJPATSA-N 369.417 4.627 30 50 FJEA Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1 103299520 IQVDLEXWAPYWDT-LJQANCHMSA-N 369.468 4.584 30 50 FJEA Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1ccc(O)cc1 4184904 DQLBNARNUWUTQB-NRFANRHFSA-N 356.425 4.813 30 50 FJEA CCc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N 13327717 DILMSAIRHWFKDP-UHFFFAOYSA-N 351.431 4.706 30 50 FJEA C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(C)cc1 35653416 IUSQEPZRPVMPCH-DEDYPNTBSA-N 352.419 4.863 30 50 FJEA C=CCn1cc(CN(Cc2cccnc2)[C@H]2CCCc3ccccc32)c(C)n1 55243451 KOGCQTAGXBORSU-DEOSSOPVSA-N 372.516 4.852 30 50 FJEA CCN(Cc1cnn(C(C)C)c1)C(=O)c1cccc(-c2ccccc2C#N)c1 426690717 RGAGQQPLXPNGPA-UHFFFAOYSA-N 372.472 4.665 30 50 FJEA CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)C1 940018 WKOWCFSOTGENFH-UHFFFAOYSA-N 370.452 4.881 30 50 FJEA CSc1cc(-c2ccccc2)n(Cc2ccccc2Cl)c(=O)c1C#N 1388949 XYJZRKCVGBJPRH-UHFFFAOYSA-N 366.873 4.811 30 50 FJEA aggregator C=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccccc2-c2cccc(C)c2)C1 91587118 RMXIVPHYFDJIDN-QHCPKHFHSA-N 363.457 4.545 30 50 FJEA Fc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 4737446 INSILLZQSVCXAR-BUVRLJJBSA-N 369.403 4.791 30 50 FJEA COc1ccc(C)cc1NC(=S)N/N=C/c1ccc(Cl)cc1Cl 5212430 QPDSXUVKDZDQOV-DJKKODMXSA-N 368.289 4.631 30 50 FJEA Cc1cc2cc(C(=O)N3CCC(Oc4cccc(C#N)c4)CC3)oc2cc1C 173076821 AQLVDBWOGMRBOC-UHFFFAOYSA-N 374.440 4.605 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1cccc(F)c1 655646 NSIYYZKIKLAHRG-PZJWPPBQSA-N 373.427 4.868 30 50 FJEA Cc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C#N)cc1 2794834 WJAZXKGJRDVMBI-UHFFFAOYSA-N 363.398 4.756 30 50 FJEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCC 72399566 UCBLGIBMIAFISC-CQLAPORSSA-N 369.590 4.882 30 50 FJEA in-vitro CO/N=C/c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 3028576 ZQKKRHAHLIIAMC-DJKKODMXSA-N 356.325 4.745 30 50 FJEA CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 19923538 CHVRHLRNZKKBFI-KDOFPFPSSA-N 363.885 4.841 30 50 FJEA C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1CCc1cn[nH]c1 67654692 ZEMMCJDCTXCCLV-UHFFFAOYSA-N 370.456 4.748 30 50 FJEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(C)cc1)Nc1ccccc1-2 2874121 ICCJCNVOIZVRRZ-GOSISDBHSA-N 362.458 4.628 30 50 FJEA CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C(=O)C[C@H]2c1ccccc1 2906033 GDKINEYNTWWCFK-SFHVURJKSA-N 361.441 4.556 30 50 FJEA Clc1ccc(N2CCN(N=Cc3ccc(Cl)c(Cl)c3)CC2)cc1 239173654 OJSYIXQGQVYNGX-UHFFFAOYSA-N 368.695 4.803 30 50 FJEA Cc1c(/N=C/c2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C 971246 JWJWUNNYWJDSBE-SRZZPIQSSA-N 360.244 4.542 30 50 FJEA Cc1ccc(OCC(=O)Nc2cccc(/C=C/C(=O)c3ccccc3)c2)cc1 4822902 IOOOUTJOUXGDGB-NTCAYCPXSA-N 371.436 4.909 30 50 FJEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253501047 VTOJZJIYMOTHNF-OCHXAIKFSA-N 358.522 4.798 30 50 FJEA O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 1232533 FSTVLAQUGNREID-UHFFFAOYSA-N 351.711 4.647 30 50 FJEA O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1)c1ccc(O)cc1 3985978 BHUYEFNOZGAZPA-IAGONARPSA-N 370.404 4.890 30 50 FJEA C=CCOC[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 4531946 FVWFWQYBHJAGCL-DEOSSOPVSA-N 374.480 4.559 30 50 FJEA Cc1ccc(CO/N=C/CC(=O)c2cnc(-c3ccccc3)s2)cc1 5413909 XEWMASWHYPCTJH-WSDLNYQXSA-N 350.443 4.894 30 50 FJEA CN1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 20421256 BNQZONUOANLYOV-OTYYAQKOSA-N 358.268 4.975 30 50 FJEA CCCCCCCC1=C(N)c2ccc(OCC(F)(F)F)cc2[S@]1=O 245257242 XMNCAQIBWYCCOV-DEOSSOPVSA-N 361.429 4.737 30 50 FJEA COC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3C[C@@]3(C)O[C@]34C(C)=O)[C@]2(C)CC1 257358079 RMWYBSSDULCMCO-LMHGXJNZSA-N 356.506 4.816 30 50 FJEA C=CCN1C(=O)/C(=C/c2ccc(Sc3ccccc3)o2)SC1=S 1160326 UDWOQLUHIBVSAP-KAMYIIQDSA-N 359.497 4.818 30 50 FJEA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1Cl 2050024731 CMSLWZONLKDTDL-CIAFOILYSA-N 355.825 4.790 30 50 FJEA N#CCCC[C@H](NC1CCN(Cc2cccc(F)c2)CC1)c1ccccc1 2325708169 VOHWIQUOWWTAIU-QHCPKHFHSA-N 365.496 4.815 30 50 FJEA C=C(C)COc1cc2c(C(=O)OCC)c(C)oc2cc1Br 1155787 VZVXRKGLGRPQMQ-UHFFFAOYSA-N 353.212 4.635 30 50 FJEA biogenic O=C(O)Cc1ccc(N/C(S)=N/c2cccc(Cl)c2Cl)cc1 8684889 ZWJYLEBATBNGGR-UHFFFAOYSA-N 355.246 4.650 30 50 FJEA O=C1C(=CNCCC(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 100588761 ZRDQIQMRUSNVMA-UHFFFAOYSA-N 367.448 4.761 30 50 FJEA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC(C)=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1 239358394 NELMHAIFXJZDST-JKNQRQLFSA-N 370.533 5.396 30 50 FJEA C=CCc1ccc(OCCCCOc2ccccc2[N+](=O)[O-])c(OC)c1 2984122 YBYNMKWISDSKAA-UHFFFAOYSA-N 357.406 4.570 30 50 FJEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(N(C)C)cc1 665381 POWROVPGKJFCKL-UHFFFAOYSA-N 370.452 4.623 30 50 FJEA O=C1CCCC2=C1C(c1cccc(Br)c1)C1=C(CCCC1=O)O2 704668 PLIDJIBQOLLCGG-UHFFFAOYSA-N 373.246 4.577 30 50 FJEA Cc1ccc(NC(=O)CCCC(=O)[C@@H](C#N)c2ccccc2Cl)cc1C 1614002 RPALFUZFFWUINE-SFHVURJKSA-N 368.864 4.942 30 50 FJEA C=C(C)C(=O)Nc1cccc(C#C/C=C/c2cccc(NC(=O)C(=C)C)c2)c1 17903835 OFYCOFZEJUCRLW-WEVVVXLNSA-N 370.452 4.781 30 50 FJEA C=CCOC[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 4531947 FVWFWQYBHJAGCL-XMMPIXPASA-N 374.480 4.559 30 50 FJEA COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O 5137854 IPVIULWXQCUJAZ-OAQYLSRUSA-N 364.445 4.623 30 50 FJEA biogenic C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)SC1=S 12343712 HEWVLROLGQKLSF-XNTDXEJSSA-N 361.875 4.987 30 50 FJEA C=C(C)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C)oc2c1 1133126 OJHQJKXXNCQIPV-UHFFFAOYSA-N 366.413 4.741 30 50 FJEA biogenic CC[C@H](COC)n1cnc(-c2ccccc2)c1-c1ccc(C#CCCO)cc1 65528826 LKBNSXDCGPDMGE-JOCHJYFZSA-N 374.484 4.549 30 50 FJEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 245380292 VTOJZJIYMOTHNF-BWTXDCIASA-N 358.522 4.798 30 50 FJEA CCC[C@H]1CCc2c(sc(NC(=O)c3cccc(OC)c3)c2C#N)C1 667481 ROYVYZMAEPKKKI-ZDUSSCGKSA-N 354.475 4.786 30 50 FJEA N#Cc1ccc(-c2ccc(Cl)cc2)n(Cc2ccc(Cl)cc2)c1=O 1402952 GDRAXTCJYBALLF-UHFFFAOYSA-N 355.224 4.742 30 50 FJEA Fc1ccccc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl 239121255 JOIOFLQSSHQKBC-UHFFFAOYSA-N 367.236 4.562 30 50 FJEA O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(ccc3ncccc13)N2 1079948 XADSPRKQPAMPHK-NRFANRHFSA-N 370.408 4.528 30 50 FJEA COc1cc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC 4812755 WMLNUSGVXJHEAE-SNAWJCMRSA-N 356.462 4.511 30 50 FJEA C=CCC1(CC=C)CCCCN1C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 101195640 WETSBWGZDOCCPI-SNIUIWFXSA-N 357.538 4.611 30 50 FJEA Cc1ccccc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 244742218 ODVWGMMOKQFGKL-UHFFFAOYSA-N 367.496 4.717 30 50 FJEA C=CCSc1nnc2c(n1)O[C@H](c1sccc1C)Nc1ccccc1-2 2073846 NEAKEDVPHZHHOR-QGZVFWFLSA-N 368.487 4.690 30 50 FJEA O=C(O/N=C(/c1ccccc1)c1ccncc1)c1ccc(Cl)c(Cl)c1 2997097 LISLUXDUELBCQI-NKFKGCMQSA-N 371.223 4.998 30 50 FJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc2ccccc12 6007492 RBSRVDNWIQUCJT-FYJGNVAPSA-N 360.442 4.652 30 50 FJEA Cc1nnc(SC[C@@H](C)c2ccc(C(F)(F)F)cc2)c(C#N)c1C 253427118 DGPQKHSGTQQCFL-SNVBAGLBSA-N 351.397 4.880 30 50 FJEA CCOc1cc(C#N)cc(Br)c1OCc1ccc(Cl)cc1 4820871 JMIYTWFDOPQWHO-UHFFFAOYSA-N 366.642 4.952 30 50 FJEA N#Cc1cc(COC(=O)c2cc(-c3cccs3)nc3ccccc23)ccn1 754727116 DLXNFOAHUAVJPL-UHFFFAOYSA-N 371.421 4.587 30 50 FJEA C=C(C)CN(CC)C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1 11817387 BTXVYQVMSRQRLG-UHFFFAOYSA-N 362.857 4.562 30 50 FJEA N#Cc1c(Cl)nsc1N1CCC[C@@H]1c1nc(-c2ccccc2F)c[nH]1 170654440 JXZDCWJHOIYYSL-CQSZACIVSA-N 373.844 4.539 30 50 FJEA CCN(CC)CCC[C@H](C)Nc1c(C#N)c(SC)nc2ccc(F)cc12 214081006 VOTLIMSLANOCKM-AWEZNQCLSA-N 374.529 4.890 30 50 FJEA N#Cc1cnn2c(-c3ccccc3OCc3ccc(Cl)cc3)ccnc12 5771906 ZUDNHXCELBBTQU-UHFFFAOYSA-N 360.804 4.500 30 50 FJEA N#Cc1nc(-c2cccc3ccccc23)oc1Sc1ccc(Cl)cc1 238923542 ORXPCLVCPABILT-UHFFFAOYSA-N 362.841 6.171 30 50 FJEA CCOC(=O)[C@@H](C)Sc1nc2c(c(-c3cccs3)c1C#N)CCCC2 714288 NXWDYLICEPNMSN-GFCCVEGCSA-N 372.515 4.604 30 50 FJEA C[C@H](/N=C(/O)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@H]21)c1cccc(O)c1 329366025 GSONGSGOPLBOFF-JWOSDPRPSA-N 350.462 4.635 30 50 FJEA C(/C=C/c1ccco1)=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 252394407 JAZXDODTSZKGSQ-YABWMESVSA-N 369.468 4.666 30 50 FJEA CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@@H]3CC[C@]12C 257355903 DKDMFHJMQAAUII-VKLWHUIYSA-N 362.485 4.788 30 50 FJEA Cc1ccc(CO)cc1N=C(O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12 328604895 LSMAMIBRZHJKFS-VGSWGCGISA-N 351.446 4.594 30 50 FJEA COc1ccc(C(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)cc1OC 2832657 RRHXHUAFOFSIDA-UHFFFAOYSA-N 374.396 4.620 30 50 FJEA C=CCS[C@H](C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)c(Cl)c1 55307097 URRAJZGXPKGQBR-LLVKDONJSA-N 354.903 4.571 30 50 FJEA C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)C)cc1 5563575 IGKMOXAWRLRHQT-FQEVSTJZSA-N 361.441 4.574 30 50 FJEA O=C1C(Cl)=C(Nc2ccc(Cl)cc2Cl)C(=O)c2ccccc21 2143332 COLLCQGBCIRXHH-UHFFFAOYSA-N 352.604 4.935 30 50 FJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(C)s2)C1=O 4457069 GUUXPQUAQVDYEH-PTNGSMBKSA-N 371.483 4.600 30 50 FJEA C=CCNc1ccc(C(=O)Nc2ccc(NC(=O)CC)c(Cl)c2)cc1 65373460 HZLYZCDWDYQCER-UHFFFAOYSA-N 357.841 4.539 30 50 FJEA CC[C@@H](C)/N=C/c1c(SCc2ccccc2)nc2c(C)cccn2c1=O 102306509 AVEPGBGFXFRFHH-QLPFJNHISA-N 365.502 4.513 30 50 FJEA C#CCOc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1 2164812 JAJYMLTVXXPRIW-BOPFTXTBSA-N 369.829 4.593 30 50 FJEA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2F)cc1 2336032 HECNOZRGKQNCIS-CIAFOILYSA-N 354.454 4.926 30 50 FJEA CC(C)Cc1ccc(/C=C/C(=O)c2cc(CC(=O)O)cc(Cl)c2O)cc1 4528864 WPPSFCNZUAPOFM-BQYQJAHWSA-N 372.848 4.767 30 50 FJEA Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)c1 5595855 MKEWRPBHYMQZNH-OAQYLSRUSA-N 369.420 4.778 30 50 FJEA CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 19923543 CHVRHLRNZKKBFI-KBXCAEBGSA-N 363.885 4.841 30 50 FJEA C/C(=N\N1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 19924464 TXTAVNIRPWKYEG-YYADALCUSA-N 369.512 4.895 30 50 FJEA C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O 43411817 JJWITJNSXCXULM-YVUMSICPSA-N 358.478 4.670 30 50 FJEA biogenic,in-vitro OC(=Nc1ccnc(Br)c1)N1CCCCC[C@H]1c1ccco1 328596100 SEAUZOKZYJUEGJ-ZDUSSCGKSA-N 364.243 4.600 30 50 FJEA Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cccnc3)n2)cc1 4947455 POACBYYWDDWYRG-PCLIKHOPSA-N 365.440 4.960 30 50 FJEA O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)Nc1c2ccc2ncccc12 1130472 JPGHAOJKAHBVEP-QFIPXVFZSA-N 370.408 4.637 30 50 FJEA O=C1/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)Sc2ccccc21 16524258 VMJAGSQZFJFFHZ-RIYZIHGNSA-N 362.204 4.687 30 50 FJEA CN(C)c1cc(/N=C(/c2ccccc2)N2CCCCC2)c2ccccc2n1 55466532 XEBZYEZKSJVUHJ-BZZOAKBMSA-N 358.489 4.865 30 50 FJEA CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2ccc(Cl)cc2)cc1 239174439 QATAIUDEXVGNNO-UHFFFAOYSA-N 370.909 5.067 30 50 FJEA O=[N+]([O-])c1cccc(/N=C(\Nc2cccc([N+](=O)[O-])c2)c2ccccc2)c1 1601723 VJVJCHGQMBKBAI-UHFFFAOYSA-N 362.345 4.693 30 50 FJEA N#Cc1c(/N=C/c2cc(Br)ccc2O)sc2c1CCCC2 828738 RFMGJGDIWVAVCP-DJKKODMXSA-N 361.264 4.717 30 50 FJEA Cc1nc(-c2ccccn2)sc1C(=O)C[C@@H](c1ccccc1)C(C#N)C#N 1392890 ZPNFWAMHAJIWAR-KRWDZBQOSA-N 372.453 4.533 30 50 FJEA O=c1cc(C(F)(F)C(F)(F)OC(F)(F)F)oc2ccc(Cl)cc12 4553279 RIFFWJNIXOHKFW-UHFFFAOYSA-N 364.600 4.667 30 50 FJEA N#CC(C#N)[C@@H](CC(=O)c1cccs1)c1ccc(Br)cc1 626931 WXPQEZCPQJMQLZ-AWEZNQCLSA-N 359.248 4.531 30 50 FJEA CCN(C(=O)c1cc(N=C(O)c2ccsc2)ccc1Cl)C(C)C 328596509 XPUVONXKUWIOJX-UHFFFAOYSA-N 350.871 4.908 30 50 FJEA O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2cccc(C(F)(F)F)c2)c1 5713837 BJRXEBOIRNGIGV-ODCIPOBUSA-N 360.238 4.966 30 50 FJEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 245380294 VTOJZJIYMOTHNF-JSXDIISVSA-N 358.522 4.798 30 50 FJEA C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc(C)cc1 7720217 FWKAOFCXLBVRIO-UHFFFAOYSA-N 367.836 4.527 30 50 FJEA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC=C4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 257347655 OLSBKXRYHRHMMU-VRWLAFKSSA-N 356.506 4.862 30 50 FJEA C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(C)c1 1077038 CPTUDLZCTSKTSW-UHFFFAOYSA-N 361.474 4.608 30 50 FJEA CC1=CC(C)(C)NC(=S)N1c1ccc(C(=O)/C=C/c2ccccc2)cc1 4976803 RYWHVIXEDNDPGD-NTEUORMPSA-N 362.498 4.960 30 50 FJEA CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO 8585892 LPMBTLLQQJBUOO-KTKRTIGZSA-N 369.590 4.837 30 50 FJEA Cc1cc(Oc2ccc(C#N)cc2)nc(-c2ccc(Br)cc2)n1 756431 ATAXZWGSBLDEOP-UHFFFAOYSA-N 366.218 4.879 30 50 FJEA COc1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC 4379984 SNLDCJRFAYIRGL-QPJJXVBHSA-N 367.228 4.915 30 50 FJEA CN(C)c1ccc(C(=NNc2ccccc2)c2ccc(N(C)C)cc2)cc1 71769666 ZNLFYOMNBBMQPO-UHFFFAOYSA-N 358.489 4.683 30 50 FJEA CCOc1ccc(N=C(C)/C=C2/SC[C@](C)(O)N2c2ccccc2)cc1 584904443 HSJFXOXQMDHTDY-WBXFADOJSA-N 368.502 4.981 30 50 FJEA CN1CCC[C@H](Nc2ccc(C#N)cc2Br)c2ccccc21 2325759411 MFABUKICURSIKO-INIZCTEOSA-N 356.267 4.704 30 50 FJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccccc1 623097 AEJXCHLSDGCOQK-UHFFFAOYSA-N 354.457 4.885 30 50 FJEA COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(Br)cc3)C2)cc1 17028874 JRJXOEYHKIGSMQ-CQSZACIVSA-N 372.262 4.900 30 50 FJEA CN(Cc1cc(-c2cccnc2)no1)Cc1ccc(-c2ccccc2C#N)o1 77302585 ULPULGJOIPAYFO-UHFFFAOYSA-N 370.412 4.500 30 50 FJEA C[C@@H](C/N=C(/O)Nc1ncc(C2CCCCC2)s1)c1nccs1 329784218 PCXCMGYPNRULLQ-NSHDSACASA-N 350.513 4.777 30 50 FJEA Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1F 1107516 IOKYAHYBFWEYLH-REZTVBANSA-N 373.019 4.807 30 50 FJEA Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1[C@H](c2ccccc2)C1(C#N)C#N 6187428 BDYYPLPCRMSQLT-ROUUACIJSA-N 369.449 4.748 30 50 FJEA C=CCc1ccc(OCCCCOc2ccccc2C(C)=O)c(OC)c1 2984366 HFIYQXHRJQORGE-UHFFFAOYSA-N 354.446 4.864 30 50 FJEA O=C(Oc1cccc(/C=N/Nc2nc3ccccc3s2)c1)c1ccccc1 4578304 VTDMHBLVQXZPDB-HYARGMPZSA-N 373.437 4.962 30 50 FJEA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 95681803 BDUCYIFEYLMINO-UHFFFAOYSA-N 354.493 4.922 30 50 FJEA CC[C@@H](C)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 1121471 KXEMJILZOFVAQR-CYBMUJFWSA-N 354.475 4.639 30 50 FJEA CC(=O)O[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 254869944 PDVBJOFBNYIZJE-RPYWUUSJSA-N 356.506 4.862 30 50 FJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1[N+](=O)[O-] 1089475 APLUNMQQBTXRAA-FQEVSTJZSA-N 363.417 4.817 30 50 FJEA O=C(/C=C/c1cn2cccnc2n1)c1ccc(Cl)c(Cl)c1Cl 225793126 UBBWVBZBOWGJMS-GORDUTHDSA-N 352.608 4.586 30 50 FJEA Cc1ccc([C@@]23C[C@H]2CN(C(=O)Nc2ccc(CC#N)cc2Cl)C3)cc1 2325781580 KOJVHGQZDNIALH-UWJYYQICSA-N 365.864 4.520 30 50 FJEA O=C1C(=CNc2ccc(Cl)c(C(F)(F)F)c2)C(=O)c2ccccc21 1229783 TULQKNBTAVUSQQ-UHFFFAOYSA-N 351.711 4.734 30 50 FJEA O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2O)cc1)c1ccccc1O 4582924 GSFRPUAGDBMSNQ-WXUKJITCSA-N 370.404 4.890 30 50 FJEA CCSC1=N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)S1 4755333 LUCSZNLNDRBZEL-ATVHPVEESA-N 355.484 4.989 30 50 FJEA COc1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)cc1Cl 4977109 ZWEYFPGPYVQBRY-RGVLZGJSSA-N 371.780 4.963 30 50 FJEA CN(C)/C=C/c1snc(SCc2c(F)cccc2Cl)c1C#N 52525250 CZTPCTBKCJGTDN-VOTSOKGWSA-N 353.875 4.632 30 50 FJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccccc3)[C@@H]1CC2 100490411 TUABOXZEXOEAHC-ITTSFCMDSA-N 360.457 4.511 30 50 FJEA CCCCCCCC(=O)c1c(C)cc(C)cc1OC[C@H](O)CNC(C)C 100659105 GRTPFCLIFDQQAH-LJQANCHMSA-N 363.542 4.584 30 50 FJEA CC(NNc1nc2ccccc2c2ccccc12)=C1C(=O)CC(C)(C)CC1=O 100319126 RZARDRBEIUYJTC-UHFFFAOYSA-N 373.456 4.537 30 50 FJEA N#Cc1ccc(-c2cnc(CNc3ccc(F)c(Br)c3)o2)cc1 225435250 BKZGCDSKQNSTET-UHFFFAOYSA-N 372.197 4.727 30 50 FJEA Cn1nc(-c2ccccc2)c(C#N)c1Sc1ccc(Br)cc1 1401003 LMLJJAQLXHUVIU-UHFFFAOYSA-N 370.275 4.872 30 50 FJEA O=C(/C(=C\c1cccc([N+](=O)[O-])c1)c1nc2ccccc2o1)c1cccnc1 4865562 GWGAULNNTVKPCA-SFQUDFHCSA-N 371.352 4.555 30 50 FJEA C=C(C)COc1c(CN2CCC[C@H]2c2c(C)noc2C)cccc1OC 55414850 IEVIZZYTYOFACD-SFHVURJKSA-N 356.466 4.592 30 50 FJEA N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NCc1ccc(F)c(F)c1 227155030 GNZDDTUZVLOREV-CABCVRRESA-N 351.356 4.708 30 50 FJEA CCCCCOc1ccc(C=Nn2c(S)nnc2-c2ccccc2)cc1 239046370 FPNJTABJICDEAD-UHFFFAOYSA-N 366.490 4.685 30 50 FJEA Cc1ccc2nc(-c3ccc(C(=O)N4CCC[C@@H](C#N)C4)cc3)cc(C)c2c1 534579709 WUSOWQQXKNBALL-SFHVURJKSA-N 369.468 4.894 30 50 FJEA C=CCNC(=O)c1ccc(Nc2ccc(-c3cccc(F)c3F)cn2)cc1 2356152148 RIOUKZSSUDQNAN-UHFFFAOYSA-N 365.383 4.686 30 50 FJEA Oc1ccc(Br)cc1/C=N/c1ccc(N2CCCCC2)cc1 2164603 JDAGTMBUMWWRQR-DEDYPNTBSA-N 359.267 4.896 30 50 FJEA C=CCN(CC=C)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 11664675 OUSJZLJECMERCB-UHFFFAOYSA-N 357.866 4.530 30 50 FJEA N#Cc1cccnc1NCc1cccnc1Oc1cccc(C(F)(F)F)c1 67691837 VFYBGDBKTHQRGS-UHFFFAOYSA-N 370.334 4.771 30 50 FJEA COc1ccc2cc(CN3CCC[C@H](C#N)C3)c(-c3cccs3)nc2c1 72410689 FAFWNHRPLRKRGL-OAHLLOKOSA-N 363.486 4.707 30 50 FJEA O=C1/C(=C\Nc2cccc(F)c2)Nc2ccc(Br)c(Cl)c21 100442767 DWOQEIWJUAUFCK-KPKJPENVSA-N 367.605 4.803 30 50 FJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 629521 GLEFXODWLPNDKP-SFHVURJKSA-N 373.880 4.507 30 50 FJEA O=C1C(O)=C([C@H](c2ccccc2)c2ccc(F)cc2)C(=O)c2ccccc21 1201992 QXEQCGHNWGAXMB-LJQANCHMSA-N 358.368 4.849 30 50 FJEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1F)c1ccccc1 9089560 KYVGEAXNUCTVBJ-FQEVSTJZSA-N 373.383 4.609 30 50 FJEA C#Cc1ccc(C(=O)Nc2ccc(Oc3ccnc4ccccc34)cc2)nc1 733245344 INXQJRSVNSZDDY-UHFFFAOYSA-N 365.392 4.656 30 50 FJEA S=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1 731210 JCIWGDMVULAHHY-QGMBQPNBSA-N 358.681 4.967 30 50 FJEA O=C(Nc1ccccc1Cl)O/N=C(\c1ccccc1)c1ccccn1 5007723 QTUFOQYKTMEPDW-PTGBLXJZSA-N 351.793 4.736 30 50 FJEA O=C1ON=C(c2ccccc2)/C1=C\c1ccc(OCc2ccccc2F)cc1 101727201 KHAPVRDAJCRLHO-XSFVSMFZSA-N 373.383 4.749 30 50 FJEA C#CCCC1(CCC(=O)Nc2ccc3nc(C4CCCCC4)[nH]c3c2)N=N1 1875387569 NWJCSJUEYMUZMU-UHFFFAOYSA-N 363.465 4.905 30 50 FJEA Clc1ccc(N2CCN(/N=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 1740127 OJSYIXQGQVYNGX-CIAFOILYSA-N 368.695 4.803 30 50 FJEA CCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(Cl)cc2)c1C#N 754004 FQRACDDXLLPKFD-UHFFFAOYSA-N 372.877 4.806 30 50 FJEA C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)SC1=S 4693012 YAZCCHMHMNBDKS-QGOAFFKASA-N 367.495 4.653 30 50 FJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/C(C)=C/c2ccccc2)cc1 5665297 KIHBGSRERCPUDK-OCRAYANJSA-N 350.447 4.554 30 50 FJEA CCS[C@H](C)C[C@@H]1CC(=O)C(C(CC)=NOC/C=C/Cl)=C(O)C1 254289950 SILSDTWXNBZOGF-WPDMGAFHSA-N 359.919 4.844 30 50 FJEA CC1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)OCCO1 257358529 UZFAHGVPTQGKJB-VXAPCQRLSA-N 358.522 4.898 30 50 FJEA C#C[C@]1(O)CCC[C@@H](Nc2cc(C(F)F)nc3ccc(Cl)cc23)C1 2325874453 NDBBXVFRELQTKS-XIKOKIGWSA-N 350.796 4.545 30 50 FJEA Cc1ccc2c(c1)N[C@H](c1cccc(O)c1O)C1=C(CC(C)(C)CC1=O)N2 5364103 LFCMRYTUEIVSLE-HXUWFJFHSA-N 364.445 4.628 30 50 FJEA O/C(=N/Cc1ccc(-c2ccc3c(c2)CCCO3)cc1)C1CCC(O)CC1 329894420 BHZDMTDPYALLPC-UHFFFAOYSA-N 365.473 4.686 30 50 FJEA O=C1C(c2ccccc2)=C(OC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21 825935 BTEIBMKTDYQKDD-UHFFFAOYSA-N 371.348 4.516 30 50 FJEA CCCc1cc(-n2cnc3ccccc32)n2c(nc3ccccc32)c1C#N 1472968 YHGFLTACVPSCNN-UHFFFAOYSA-N 351.413 4.651 30 50 FJEA Cc1ccc(OC(=O)c2cn(CCC#N)nc2-c2ccc(Cl)cc2)cc1 3354148 AKKHCQPCTOXLIR-UHFFFAOYSA-N 365.820 4.645 30 50 FJEA CC1(C)CC(=O)C([C@@H]2c3ccccc3O[C@H]3CC(C)(C)CC(=O)[C@H]32)=C(O)C1 5295678 VMISFGVZIWWBFS-IRFCIJBXSA-N 368.473 4.738 30 50 FJEA COc1ccc(/C(C)=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1 12343285 ZLQPVENPZXGKBS-ODCIPOBUSA-N 369.639 4.758 30 50 FJEA CCCCCCCCS(=O)(=O)c1sc2nc(C)cc(C)c2c1N 59844374 RGRHPYMUCRXRDO-UHFFFAOYSA-N 354.541 4.630 30 50 FJEA Cc1cc(C#N)cc(C)c1Cc1nc(-c2ccc(Br)cc2)no1 904708451 HLVOJUXEVNNDTJ-UHFFFAOYSA-N 368.234 4.578 30 50 FJEA