smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#CC(C#N)=NNc1ccccc1Oc1ccc(Cl)cc1Cl 140555 PDHJSKPUKVCJAV-UHFFFAOYSA-N 331.162 4.601 30 30 EJEC CS/C(=N\C(=O)c1c(Cl)cccc1Cl)N1CCC[C@H](C)C1 79571 VDMJPBLERXQRJZ-FQWVMZTNSA-N 345.295 4.585 30 30 EJEC CCCCCCCCCCCCCCCC[C@@H](O)CNCCN 100306637 HUUDYFZAGJOSBT-HXUWFJFHSA-N 328.585 4.767 30 30 EJEC CN(/N=C/c1ccc(Cl)cc1)c1ncc(Cl)cc1C(F)(F)F 4389852 ORYWYMFUVGPWDW-QPSGOUHRSA-N 348.155 4.878 30 30 EJEC CC(C)c1ccc(NC(=S)N/N=C/c2ccccc2Cl)cc1 71737 AMGRSNVRNARMIV-YBFXNURJSA-N 331.872 4.784 30 30 EJEC Oc1c(Cl)cc(Cl)cc1/C=N/c1ccnn1-c1ccccc1 1045286 VINGOKLIUYNJBA-VXLYETTFSA-N 332.190 4.635 30 30 EJEC O=C1SC(c2ccccc2)=N/C1=C/c1ccc(C(F)(F)F)cc1 104615 IRRYOZJUAHTDQA-GXDHUFHOSA-N 333.334 4.767 30 30 EJEC C[C@]12CC[C@@H]3c4ccc(OCCCC#N)cc4CC[C@H]3[C@H]1CCC2=O 252428546 LFBNAHBTJGQSAO-VMBXEPDQSA-N 337.463 4.794 30 30 EJEC CC(=NOc1cccc(ON=C(C)c2ccccc2)n1)c1ccccc1 254749574 RTZIYMDZPVZBOV-UHFFFAOYSA-N 345.402 4.688 30 30 EJEC COC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 82030957 ZMIQLQUDSNNAED-ZKHIMWLXSA-N 346.467 4.670 30 30 EJEC O=C(Nc1cncc(C#Cc2ccccc2)c1)Nc1ccccc1Cl 170502 YHRSNZIXFBTVLI-UHFFFAOYSA-N 347.805 4.779 30 30 EJEC CCCCCCCCSCCCc1ccc(S(=O)(=O)O)cc1 3636342 XPRXJWHYNKQYGE-UHFFFAOYSA-N 344.542 4.960 30 30 EJEC CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(C)nn2-c1ccccc1 159057 CYMDKYSYNIBVIS-HNNXBMFYSA-N 335.451 4.743 30 30 EJEC CC[C@@H](C)S(=O)(=O)c1scc(-c2ccc(Cl)cc2)c1C#N 125106 ZNEORAWGNSFKQW-SNVBAGLBSA-N 339.869 4.512 30 30 EJEC COc1ccc2c(c1)CC/C(=C\c1ccc(C(F)(F)F)cc1)C2=O 4709458 XIQGOURVKOZBOK-GXDHUFHOSA-N 332.321 4.927 30 30 EJEC O=C(Nc1ccccc1)O/N=C/c1ccc(-c2ccc(F)cc2F)o1 142167 HTEAFGSJLYGDGY-SRZZPIQSSA-N 342.301 4.807 30 30 EJEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CF 2265351602 NWJJZHDRVSKTBB-QWSDNZPMSA-N 332.459 4.673 30 30 EJEC COc1ccc(Br)cc1Sc1ccc(C#N)cc1C 2265383643 JHEPSQVTNGYOBE-UHFFFAOYSA-N 334.238 4.789 30 30 EJEC CC(C)(C=NOCc1ccc([N+](=O)[O-])cc1)Sc1ccccc1 254703168 PKSHAZPEPZTDMI-UHFFFAOYSA-N 330.409 4.668 30 30 EJEC C=C(CN)[Sn](CCCC)(CCCC)CCCC 195936329 MHHRLTVTQDIGJD-UHFFFAOYSA-N 346.147 4.890 30 30 EJEC Cc1ccc(C)n1-c1ccc(/C=N/Nc2ccc(F)cc2F)cc1 4363053 WKLHEXSIZBTBEA-WSDLNYQXSA-N 325.362 4.818 30 30 EJEC C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC/C2=N\O 2265351390 HCQLRZHKRPVKCX-KQYOVJKBSA-N 345.483 4.523 30 30 EJEC O=C(C=Cc1cccs1)c1ccc(OC(=O)c2cccs2)cc1 2265279546 NOIZIQPMALDFOW-UHFFFAOYSA-N 340.425 4.925 30 30 EJEC CCCCCCCCCc1ccc(OCCCS(=O)(=O)O)cc1 100120002 CONNLYWNWQPCRL-UHFFFAOYSA-N 342.501 4.636 30 30 EJEC C=CCn1c([C@H](C)Oc2ccccc2-c2ccccc2)n[nH]c1=S 163586 OFSPLVTZEAJBQD-AWEZNQCLSA-N 337.448 4.934 30 30 EJEC CCCCCCCCCCCCCCN(C[C@H](C)O)C[C@H](C)O 100310398 NMEWVFFBYQFTLK-PMACEKPBSA-N 329.569 4.751 30 30 EJEC FC(F)(F)c1cccc(NC(=S)NN=C2CCCCCC2)c1 167806 OWIGYIAELLSLGF-UHFFFAOYSA-N 329.391 4.702 30 30 EJEC CN(/N=C/c1ccccc1Cl)c1ncc(C(F)(F)F)cc1Cl 4389851 FXDOWFKBHPBAAE-QPSGOUHRSA-N 348.155 4.878 30 30 EJEC COc1ccc(C=Nc2oc(-c3ccccc3)cc2C#N)cc1OC 254614464 HPBHQNVIOBKNIR-UHFFFAOYSA-N 332.359 4.586 30 30 EJEC O=C(/C=C(\C(=O)c1ccccc1)c1ccccc1)c1ccc(F)cc1 4377887 UJFNFBRQUPJYTA-HKWRFOASSA-N 330.358 4.975 30 30 EJEC N#C[C@@H](C(=N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F 7992838 XQRVCODIGHFXKQ-CYBMUJFWSA-N 335.354 4.664 30 30 EJEC C/C(=N\O)C(C)(C)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 157543 HQXJETGGFQKQPK-QPSGOUHRSA-N 328.256 4.765 30 30 EJEC C=CCOc1ccc([C@@H]2[C@H]3CCCc4ccccc4C3=NN2C)cc1 102940124 HCTSNRAHSVKAGC-RBBKRZOGSA-N 332.447 4.595 30 30 EJEC O=C(ON=C(c1cccs1)c1cccs1)c1c(F)cccc1F 133198 NDRXDTXKERHMJR-UHFFFAOYSA-N 349.383 4.697 30 30 EJEC C=CCS/C(=N\c1ccccc1)[C@@H](C#N)c1nc2ccccc2[nH]1 4334432 HZILCQONIALCAS-AYAKEVCGSA-N 332.432 4.819 30 30 EJEC C=CCS/C(=N\c1ccccc1)[C@H](C#N)c1nc2ccccc2[nH]1 13465515 HZILCQONIALCAS-DSGGYQJVSA-N 332.432 4.819 30 30 EJEC C#C[C@H](C/C(C)=C/CC)OC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C 83434101 VIJNZIMSXBOJQK-ZFVGTAQWSA-N 329.267 4.869 30 30 EJEC CC(C)(C)c1ccc(CSCC(=O)Nc2ccccc2C#N)cc1 172953 VENBSWKLNCODKR-UHFFFAOYSA-N 338.476 4.728 30 30 EJEC Cc1ccc(Cl)cc1/N=C1\SCC(c2ccccc2)=NN1C 4389058 HPHACJNMGNJRHE-ZPHPHTNESA-N 329.856 4.719 30 30 EJEC C[C@@H](C=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 96030572 QEEYPCYYWYQYCL-KQPNTNBQSA-N 330.512 4.761 30 30 EJEC in-vitro CSC1=Nc2ccccc2C1=NNc1cccc(C(F)(F)F)c1 254481996 YBMXQJKCAXEBIG-UHFFFAOYSA-N 335.354 4.928 30 30 EJEC CCSc1sc(C(=O)OC)c(-c2ccc(Cl)cc2)c1C#N 124736 ZDLLIKSBKBDCAH-UHFFFAOYSA-N 337.853 4.839 30 30 EJEC CC1(C)CC(=O)C=C(SCC(=O)c2ccc(Cl)cc2)S1 126118 YFZJKEVJQBJRDG-UHFFFAOYSA-N 326.870 4.582 30 30 EJEC CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(C)nn2-c1ccccc1 159062 CYMDKYSYNIBVIS-OAHLLOKOSA-N 335.451 4.743 30 30 EJEC CC(=NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccncc1 263631843 ZLPHYQNITPRJNB-UHFFFAOYSA-N 328.828 4.695 30 30 EJEC C/C(=C/C=C(Cl)Cl)CS/C(=N\C#N)Nc1ccccc1 15441971 SSODMVZCQREEPH-XFFZJAGNSA-N 326.252 4.934 30 30 EJEC CCOc1nc2c(c(-c3ccc(F)cc3)c1C#N)Cc1ccccc1-2 159508 WLRMAXJLCJRFBD-UHFFFAOYSA-N 330.362 4.729 30 30 EJEC FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F 104797256 GXSFAIDPYIEIEF-UHFFFAOYSA-N 338.038 4.652 30 30 EJEC CC[C@H](C)S(=O)(=O)c1scc(-c2ccc(Cl)cc2)c1C#N 125109 ZNEORAWGNSFKQW-JTQLQIEISA-N 339.869 4.512 30 30 EJEC Cn1c(Cl)c(C=NOC(=O)c2cccc(Cl)c2)c2ccccc21 254531350 ORKYITWDIBNNKL-UHFFFAOYSA-N 347.201 4.676 30 30 EJEC aggregator C=CCn1c([C@@H](C)Oc2ccccc2-c2ccccc2)n[nH]c1=S 163588 OFSPLVTZEAJBQD-CQSZACIVSA-N 337.448 4.934 30 30 EJEC COc1nc2c(c(-c3ccc(SC)cc3)c1C#N)Cc1ccccc1-2 103137 CMFINHAFHLAEPH-UHFFFAOYSA-N 344.439 4.922 30 30 EJEC C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC/C2=N\O 2265351679 PYZGUPPMSLRMNB-DDFWYIECSA-N 347.499 4.602 30 30 EJEC CSc1nc(C)nc(Sc2cccc(C(F)(F)F)c2)c1C#N 132123 XHTXJDHHYFOGKY-UHFFFAOYSA-N 341.383 4.549 30 30 EJEC CCCCn1c(O)c(/N=N/c2ccc(Cl)cc2)c(C)c(C#N)c1=O 5832498 DLTLEIUQPDJNQM-QZQOTICOSA-N 344.802 4.603 30 30 EJEC O=[N+]([O-])c1ccc(N/N=C2\CCSc3ccc(Cl)cc32)cc1 4390374 NRYWTZDTRZUYFI-NBVRZTHBSA-N 333.800 4.560 30 30 EJEC O=C(O/N=C/c1ccc(F)c(Cl)c1)c1cccc(C(F)(F)F)c1 4389768 GZJSLCZHCVRMFJ-ODCIPOBUSA-N 345.679 4.689 30 30 EJEC CC1(C)CCc2cc(/C=N/OC(=O)c3ccc(Cl)cc3)ccc2O1 149317 NHQMCNFZFVOCEM-CIAFOILYSA-N 343.810 4.635 30 30 EJEC Cc1ccc(C(=O)ON=CC2=C(Cl)c3ccccc3CC2)cc1 254627838 GFCVKSYILXHGEA-UHFFFAOYSA-N 325.795 4.734 30 30 EJEC CCCCCCCCCCCCOC[C@H](O)C[N+](C)(CC)CC 111889432 LKAFUDPZKKLOFT-HXUWFJFHSA-N 330.577 4.771 30 30 EJEC N#CC1CCC(CNC(=O)c2sc3ccccc3c2Cl)CC1 150469 CHLIVUHAXIXWMP-UHFFFAOYSA-N 332.856 4.614 30 30 EJEC Cc1noc(C=Cc2ccc(C=Nc3ccccc3)cc2)c1[N+](=O)[O-] 2265276329 VCRCURMJXHPADA-UHFFFAOYSA-N 333.347 4.812 30 30 EJEC CCCCCCCCCCCC(=O)OCCP(=O)(OC)OC 111491407 QBTRZYOPYJCGLQ-UHFFFAOYSA-N 336.409 4.936 30 30 EJEC CCCCCCCCCCCCOC[C@@H](O)C[N+](C)(CC)CC 111889433 LKAFUDPZKKLOFT-FQEVSTJZSA-N 330.577 4.771 30 30 EJEC CC(C)(C)OC(=O)Nc1ccccc1/C=C/B1OC(C)(C)C(C)(C)O1 2265381482 MPDFXGXOAAODPD-OUKQBFOZSA-N 345.248 4.678 30 30 EJEC N#Cc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 151589 SDDJKSRAMHOQEL-UHFFFAOYSA-N 343.386 4.781 30 30 EJEC C=CCOc1ccc([C@H]2[C@H]3CCCc4ccccc4C3=NN2C)cc1 13468761 HCTSNRAHSVKAGC-UNMCSNQZSA-N 332.447 4.595 30 30 EJEC CC(=O)[C@H](C=NOCc1cccc(C(F)(F)F)c1)c1ccccc1 725380037 HMWXUEXAYBJVBM-KRWDZBQOSA-N 335.325 4.581 30 30 EJEC O=C(CC=NOCc1ccc(Cl)cc1Cl)c1ccc(F)cc1 263621939 UPWABMACKSSMEA-UHFFFAOYSA-N 340.181 4.908 30 30 EJEC [N-]=[N+]=Nc1ccc(/C=C(/c2ccc(N=[N+]=[N-])cc2)S(=O)(=O)O)cc1 604970867 PJNAAYHSFZPBFA-ZROIWOOFSA-N 342.340 4.956 30 30 EJEC Clc1ccc2c(NN=Cc3ccc(-n4ccnc4)cc3)ccnc2c1 254612580 RVMSJNPTTCNVQD-UHFFFAOYSA-N 347.809 4.520 30 30 EJEC C=CCCCCOC(=O)c1ccccc1C(=O)OCCCCC=C 5157723 KOYDWJZEZNHARE-UHFFFAOYSA-N 330.424 4.713 30 30 EJEC C[C@H](Cc1cccc(C(F)(F)F)c1)N(C)CC#Cc1ccccc1 33868242 YVHZBJXOFFMTCF-MRXNPFEDSA-N 331.381 4.620 30 30 EJEC CCCCCCCCCCCCCC[C@H](O)COP(=O)(O)O 60257685 RUWOTBASWCAIML-INIZCTEOSA-N 338.425 4.548 30 30 EJEC Cc1cccc(CON=C2C(=O)N(c3ccccc3)c3ccccc32)c1 254400184 LMKFVJHQWLSMJX-UHFFFAOYSA-N 342.398 4.594 30 30 EJEC CC(C)CCC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N 33867257 HHIPYFPMSYNZCU-UHFFFAOYSA-N 345.613 4.732 30 30 EJEC Clc1ccc(CON=C(c2ccc(C3CC3)nc2)C2CC2)cc1 2265276258 CWAVAVAKUVHEBC-UHFFFAOYSA-N 326.827 4.943 30 30 EJEC CC(=O)[C@@H](C=NOCc1cccc(C(F)(F)F)c1)c1ccccc1 725380038 HMWXUEXAYBJVBM-QGZVFWFLSA-N 335.325 4.581 30 30 EJEC CC1=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C/C(=C\O)C1=O 199274493 TTXFXDNREBBNTM-QEXBXHCPSA-N 344.495 4.711 30 30 EJEC O=C(C=CNc1ccc(Cl)cc1)c1ccc(OCCCF)cc1 2265269954 AUBMFVYEKTYSKM-UHFFFAOYSA-N 333.790 4.887 30 30 EJEC CCCCCCCc1c(O)c2cccc3c4c(n(c1=O)c23)CCCC4 100294993 ZJFBENCGWUZQCF-UHFFFAOYSA-N 337.463 4.988 30 30 EJEC C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/O)CC[C@H]12)OCCO3 2265351389 HCQLRZHKRPVKCX-IGJJZJJCSA-N 345.483 4.523 30 30 EJEC Cn1c(Cl)c(C=NOC(=O)c2ccc(Cl)cc2)c2ccccc21 263622465 LHLFONPWAYVQDE-UHFFFAOYSA-N 347.201 4.676 30 30 EJEC aggregator C=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12 136732909 VFNRBPBEOXXVPX-GCOBIYGJSA-N 326.480 4.890 30 30 EJEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)CF 2265351603 NWJJZHDRVSKTBB-ZKHIMWLXSA-N 332.459 4.673 30 30 EJEC CCCCCCCCCCCc1nnc(SC(=O)N(C)C)n1C 95704507 YVNUDIPBUULRGX-UHFFFAOYSA-N 340.537 4.662 30 30 EJEC CCCCCCCCCCCCCC[C@@H](O)C[N+](C)(C)CCO 14163543 SKHXKLYFBLSNDZ-HXUWFJFHSA-N 330.577 4.507 30 30 EJEC C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/O)CC[C@@H]12)OCCO3 2265351391 HCQLRZHKRPVKCX-WDYILMMNSA-N 345.483 4.523 30 30 EJEC O=C(ON=Cc1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 254745099 LDWWDKFRAGCQSK-UHFFFAOYSA-N 349.361 4.596 30 30 EJEC C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)no1 12369796 GIVDYBGUWZWDEQ-UDWIEESQSA-N 340.766 4.576 30 30 EJEC Clc1cc(Br)ccc1/N=C/c1ccc2c(c1)OCO2 72088 DHUNFLSZKGRMBO-REZTVBANSA-N 338.588 4.582 30 30 EJEC CSc1nc(-c2ccccc2)nc(Sc2ccccc2)c1C#N 132108 DTOZJWWIVJQQAZ-UHFFFAOYSA-N 335.457 4.888 30 30 EJEC O=[N+]([O-])c1ccc(/C=N/CCSc2ccc(Cl)cc2)s1 2161209 YNOHIMAMOPQYQV-OQLLNIDSSA-N 326.830 4.521 30 30 EJEC CCON=C1CC(C)(C)Cc2nnc(-c3ccc(Cl)c(C)c3)cc21 1082838143 DDXLNCAWMHIIRB-UHFFFAOYSA-N 343.858 4.818 30 30 EJEC CSc1nc(CSc2ccc(Cl)cc2)nc(C2CC2)c1C#N 126914 HCOKQJQLNSMSEZ-UHFFFAOYSA-N 347.896 4.893 30 30 EJEC O=C(Nc1ccccc1)/C(=C/C(=O)c1ccccc1)Nc1ccccc1 3138387 ABQDZJZGKDDIFM-SILNSSARSA-N 342.398 4.504 30 30 EJEC O=C(Nc1ccc(F)cc1)c1ccccc1/N=C/c1ccccc1O 67161 AXDLEVVNGKYCON-LPYMAVHISA-N 334.350 4.534 30 30 EJEC O=C(ON=C1CCCc2ccccc21)c1cccc(C(F)(F)F)c1 254624641 LMTIPXUTFBQQPU-UHFFFAOYSA-N 333.309 4.603 30 30 EJEC CN(C)/C=C/C(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 111047 MYKKHTLFMHBFPA-BQYQJAHWSA-N 343.732 4.877 30 30 EJEC C/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1 92219 KDZYQLAPWFHZFQ-DNTJNYDQSA-N 344.144 4.853 30 30 EJEC COc1cc(Br)cc(C=Nc2ccc(Cl)cc2)c1O 252589961 AOTVWKZCCRIMON-UHFFFAOYSA-N 340.604 4.567 30 30 EJEC N#C[C@]12c3ccccc3-c3ccccc3N1C(=O)O[C@H]2c1ccccc1 39416646 MJNRGYJBZYFGRU-RBBKRZOGSA-N 338.366 4.784 30 30 EJEC CCC/C(=N/OCC)C1=C(O)C[C@@H](C[C@H](C)SCC)CC1=O 95929251 CSPPKDPQLUUTND-YHCLADQKSA-N 327.490 4.502 30 30 EJEC in-vitro Cc1ccsc1/C=C/C(=O)O/N=C/c1c(Cl)cccc1Cl 2153473 CWKRXUSKMLDBKC-LTIZGNAXSA-N 340.231 4.954 30 30 EJEC N#CCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 5420673 GBDZJIRSFAYQLT-QURGRASLSA-N 348.366 4.644 30 30 EJEC Oc1ccc(Br)cc1/C=N/Cc1csc2ccccc12 69403 DBTBHSDYXSSRBB-QGMBQPNBSA-N 346.249 4.989 30 30 EJEC FC(F)(F)c1cnc(NN=C2C3CC4CC(C3)CC2C4)c(Cl)c1 126980 XWNSRMRFMTZNHT-UHFFFAOYSA-N 343.780 4.978 30 30 EJEC C=C(C)[C@@H]1C[C@H](O)C(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O 198835584 YYLPAYRRVSQJRR-KSZLIROESA-N 330.468 4.817 30 30 EJEC in-vitro N#Cc1sc(C=CNc2ccc(Cl)cc2)nc1C(F)(F)F 2265279363 HHUOZVDVWGCTGZ-UHFFFAOYSA-N 329.734 4.770 30 30 EJEC CC1=NN(c2ccc(/N=C/c3ccc(Cl)c(Cl)c3)cc2)C(=O)C1 2160711 ANBVMEAYULRRDU-KEBDBYFISA-N 346.217 4.857 30 30 EJEC C[C@]12CC[C@@H]3c4ccc(OCCCC#N)cc4CC[C@H]3[C@@H]1CCC2=O 13467351 LFBNAHBTJGQSAO-JBPLPALLSA-N 337.463 4.794 30 30 EJEC CCCCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O 100310393 NMEWVFFBYQFTLK-WOJBJXKFSA-N 329.569 4.751 30 30 EJEC CC1(C)CCc2cc(/C=N/OC(=O)c3cccc(Cl)c3)ccc2O1 149324 KVQDASDHVPZKCU-CIAFOILYSA-N 343.810 4.635 30 30 EJEC CCOC(=O)/N=C(/c1ccc(Cl)cc1)c1cc2ccccc2cn1 13467471 KITNEJRNGKNBSF-PYCFMQQDSA-N 338.794 4.882 30 30 EJEC O/N=C/c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1 126853 SQKMBUJATPPSPN-FBCYGCLPSA-N 332.734 4.713 30 30 EJEC N#Cc1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)cc1 113878 HETJZTQPCCIZDW-UHFFFAOYSA-N 346.440 4.867 30 30 EJEC COc1ccc2cc(/C(C)=N/OC(=O)Nc3ccccc3)ccc2c1 13469100 UMHQLISGBIQMKZ-HYARGMPZSA-N 334.375 4.821 30 30 EJEC CCN(c1ccccc1)c1ccc(C=Nc2ccc(C(=O)O)cc2)o1 255982552 KBJAFDOJNPNIQB-UHFFFAOYSA-N 334.375 4.886 30 30 EJEC O=C(/C=C/c1ccccc1)c1cc(OCc2ccccc2)ccc1O 22065609 LYKZDRDBDNAWGK-ACCUITESSA-N 330.383 4.867 30 30 EJEC in-vitro FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 111891069 IBBCNYCWBLECNN-UHFFFAOYSA-N 348.058 4.802 30 30 EJEC C#C[C@H](C/C(C)=C/CC)OC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C 299754817 VIJNZIMSXBOJQK-VPSNUOLISA-N 329.267 4.869 30 30 EJEC CCCCCCCCCCCCCCN1C[C@H](C(=O)O)CC1=O 100310426 WCDFDRGOVVEZCN-QGZVFWFLSA-N 325.493 4.621 30 30 EJEC O=C1C(Cl)=C(Oc2ccc3ccccc3c2)C(=O)c2ccccc21 135031 IYTYHEBRFFXNBS-UHFFFAOYSA-N 334.758 4.748 30 30 EJEC CSc1sc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#N 125473 JJCTZXDTYKUMPD-UHFFFAOYSA-N 342.367 4.613 30 30 EJEC CC(=O)c1ccc(/N=N/c2ccc3c(c2)CCCN3CCC#N)cc1 4344379 QNLQHQKMUZHALZ-GHVJWSGMSA-N 332.407 4.971 30 30 EJEC C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CC=C(OC)C4)[C@H]3CC[C@@]21CC 5955142 CQXCBGIFQZKDED-AANPDWTMSA-N 326.480 4.598 30 30 EJEC in-vitro Clc1cc(Cl)c(C=NN=Cc2cnc(Cl)cc2Cl)cn1 254522991 UCFSTFZPQWYXQW-UHFFFAOYSA-N 348.020 4.543 30 30 EJEC O/N=C/Nc1ccccc1Sc1nc2cc(Cl)ccc2s1 2147637 MQYASOCBKKQXJX-UHFFFAOYSA-N 335.841 4.930 30 30 EJEC COc1ccc(CON=C(C)c2ccc(OC(F)(F)F)cc2)cc1 498051069 JOXCKNAJIBUIRW-UHFFFAOYSA-N 339.313 4.535 30 30 EJEC CN1C(=O)C(=Nc2ccc(Oc3ccccc3)cc2)c2ccccc21 254815933 MMRDSTVCJDLTGG-UHFFFAOYSA-N 328.371 4.576 30 30 EJEC CCCCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(F)cc1 111873237 DZJSXZOADOVXFS-UHFFFAOYSA-O 337.503 4.981 30 30 EJEC Cc1ccccc1NC(=O)c1cc(C#N)c2c3ccccc3ccn12 85414487 OLIUYWRYLSTSNX-UHFFFAOYSA-N 325.371 4.525 30 30 EJEC CCC/C(=N/OCC)C1=C(O)C[C@H](C[C@@H](C)SCC)CC1=O 95929250 CSPPKDPQLUUTND-PWCSFYDTSA-N 327.490 4.502 30 30 EJEC in-vitro C[C@]12CC[C@@H]3c4ccc(OCCCC#N)cc4CC[C@@H]3[C@@H]1CCC2=O 4369950 LFBNAHBTJGQSAO-AQCRLBJHSA-N 337.463 4.794 30 30 EJEC Cc1ccc2c(c1)C(Cl)=C(C=Nc1ccc([N+](=O)[O-])cc1)CO2 255968984 DGAXVXVPSZZJBE-UHFFFAOYSA-N 328.755 4.648 30 30 EJEC N#Cc1c(S)nc(SCc2ccccc2)nc1-c1ccccc1 163407 UPJNEFVUQZXCTR-UHFFFAOYSA-N 335.457 4.596 30 30 EJEC CCN(CCC#N)c1ccc(N=Nc2ncc([N+](=O)[O-])s2)c(C)c1 2265378689 KMXFGBWCFQIJPQ-UHFFFAOYSA-N 344.400 4.515 30 30 EJEC C#CC1(NC(=O)c2ccc(-c3ccc(CC)cc3)cc2)CCCCC1 2162790 KZJLPAQMYVITDZ-UHFFFAOYSA-N 331.459 4.982 30 30 EJEC FC(F)(F)Oc1ccc(N=Cc2c(Cl)nc3sccn23)cc1 254291971 CSMFNJSRPRQEOD-UHFFFAOYSA-N 345.733 4.698 30 30 EJEC N#Cc1cccc(CSc2nc3cc(C(F)(F)F)ccc3[nH]2)c1 167521 RCUVQFBRJXJYSH-UHFFFAOYSA-N 333.338 4.746 30 30 EJEC Cc1ccccc1CON=C1C(=O)N(c2ccccc2)c2ccccc21 254385505 MXJFJSGNKHJSNC-UHFFFAOYSA-N 342.398 4.594 30 30 EJEC CCCCCCCCCCCCCC[C@@H](O)COP(=O)(O)O 60257687 RUWOTBASWCAIML-MRXNPFEDSA-N 338.425 4.548 30 30 EJEC Cc1ccc(CON=C2C(=O)N(c3ccccc3)c3ccccc32)cc1 254758997 KVZVUYOMPKXAMC-UHFFFAOYSA-N 342.398 4.594 30 30 EJEC O=C(ON=Cc1ccc(OCc2ccccc2)cc1)c1cccs1 254791514 PFQVSGPWNPRBFL-UHFFFAOYSA-N 337.400 4.518 30 30 EJEC Cc1ccc(-c2noc(-c3cncc(C#Cc4ccccc4)c3)n2)cc1 170200 DORKDVZIVVGKAK-UHFFFAOYSA-N 337.382 4.507 30 30 EJEC O=c1ccc2cc(/N=C/c3cc(Cl)cc(Cl)c3O)ccc2o1 67072 ANJQOSPWFQMOAJ-UFWORHAWSA-N 334.158 4.556 30 30 EJEC C#C[C@H](C/C(C)=C/CC)OC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C 222148772 VIJNZIMSXBOJQK-XOWCFOFSSA-N 329.267 4.869 30 30 EJEC N#C[C@@]12c3ccccc3-c3ccccc3N1C(=O)O[C@@H]2c1ccccc1 39416643 MJNRGYJBZYFGRU-IRLDBZIGSA-N 338.366 4.784 30 30 EJEC C=CCOc1ccc([C@@H]2[C@@H]3CCCc4ccccc4C3=NN2C)cc1 4388982 HCTSNRAHSVKAGC-IFMALSPDSA-N 332.447 4.595 30 30 EJEC CCC/C(=N/OCC)C1=C(O)C[C@H](C[C@H](C)SCC)CC1=O 12153849 CSPPKDPQLUUTND-VJXYMYKGSA-N 327.490 4.502 30 30 EJEC in-vitro C#C[C@H](C/C(C)=C/CC)OC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C 299754816 VIJNZIMSXBOJQK-VFBYWLOFSA-N 329.267 4.869 30 30 EJEC COc1ccc(CC/N=C(\C)c2ccc3ccccc3c2)cc1OC 99159 AGMMAWCJXOMFKS-XQNSMLJCSA-N 333.431 4.909 30 30 EJEC CCCCCCC#Cc1cncc(C(=O)Nc2ccc(F)cc2F)c1 95660912 PMIZQRDOMBJVDK-UHFFFAOYSA-N 342.389 4.934 30 30 EJEC CCCCCCCCCCCCCC[C@H](O)C[N+](C)(C)CCO 14163547 SKHXKLYFBLSNDZ-FQEVSTJZSA-N 330.577 4.507 30 30 EJEC CCCCCCCCCCCCCCCC[C@H](O)CNCCN 100306633 HUUDYFZAGJOSBT-FQEVSTJZSA-N 328.585 4.767 30 30 EJEC O=C(O/N=C/c1ccc(F)c(Cl)c1)c1ccccc1C(F)(F)F 4389766 NNRLTIUPMCLMOC-ODCIPOBUSA-N 345.679 4.689 30 30 EJEC Cc1ccc(SC(C)(C)C=NOCc2ccc([N+](=O)[O-])cc2)cc1 254294154 SAXASTQQIZEDCO-UHFFFAOYSA-N 344.436 4.977 30 30 EJEC COc1ccc(C(=CNc2cccc(Cl)c2C)C(C)=O)cc1OC 2265271969 RQGZFRZZTLETMU-UHFFFAOYSA-N 345.826 4.708 30 30 EJEC C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC5(CC[C@]43C)OCCO5)[C@H]1CC/C2=N\O 2265351681 PYZGUPPMSLRMNB-IFRLXCEVSA-N 347.499 4.602 30 30 EJEC C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC5(CC[C@@]43C)OCCO5)[C@H]1CC/C2=N\O 2265351751 PYZGUPPMSLRMNB-IKMICOFHSA-N 347.499 4.602 30 30 EJEC O=C(C=Cc1ccc2c(c1)OCO2)CCc1c(Cl)cccc1Cl 2265276468 DGGGLCLFBBZWBI-UHFFFAOYSA-N 349.213 4.937 30 30 EJEC CCC/C(=N/OCC)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O 12153847 CSPPKDPQLUUTND-XVTDEBCBSA-N 327.490 4.502 30 30 EJEC in-vitro Cc1ccc(C(=NOC(=O)c2cccs2)c2ccccc2)cc1C 254627232 QLIDLHNQUJKUQO-UHFFFAOYSA-N 335.428 4.974 30 30 EJEC N#C[C@]12c3ccccc3-c3ccccc3N1C(=O)O[C@@H]2c1ccccc1 39416645 MJNRGYJBZYFGRU-IFMALSPDSA-N 338.366 4.784 30 30 EJEC CCCCCCCCCCCCCCCCNCCS(=O)(=O)O 111893926 ATLOXWVWLHOTBP-UHFFFAOYSA-N 349.581 4.945 30 30 EJEC CC(C)(C)c1csc(-c2ccc(/C=N/Nc3ccccn3)cc2)n1 4347530 BNMDCHZPXLXNEG-CIAFOILYSA-N 336.464 4.949 30 30 EJEC C/C(=N\OC(=O)c1ccc(C)cc1)c1csc(-c2ccccc2)n1 122666 VZQOLUPITLIPRL-KGENOOAVSA-N 336.416 4.700 30 30 EJEC COc1ccc(/C=C2\CCc3ccccc3C2=O)c(Cl)c1OC 69927 MWZVEXVGCCUGQP-SDNWHVSQSA-N 328.795 4.570 30 30 EJEC N#C[C@H](C(=N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F 9141 XQRVCODIGHFXKQ-ZDUSSCGKSA-N 335.354 4.664 30 30 EJEC CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 306122067 PDMMFKSKQVNJMI-RVEDGADZSA-N 344.495 4.840 30 30 EJEC biogenic N#Cc1c(/N=C/N2CCCCC2)nc2c(c1-c1ccccc1)CCCC2 156928 NMVZXNLPBPDIKC-LFVJCYFKSA-N 344.462 4.645 30 30 EJEC COc1nc2c(c(-c3ccccc3Cl)c1C#N)Cc1ccccc1-2 159515 LQTBEDQGZHZFMO-UHFFFAOYSA-N 332.790 4.853 30 30 EJEC CCC(C)(C)NC(=S)N/N=C/c1ccccc1SC(C)(C)C 2141949 UQUFUMAMLQOMKV-LDADJPATSA-N 337.558 4.564 30 30 EJEC COc1ccc(CC2CCC(=NOC(=O)C3CCCCC3)CC2)cc1 135465 QBOOSWWAGVCMMU-UHFFFAOYSA-N 343.467 4.907 30 30 EJEC CCCCCCCc1ccc(NC(=O)NCc2ccccn2)cc1 95749400 OHQUSXBXJYMJDK-UHFFFAOYSA-N 325.456 4.916 30 30 EJEC CCCCCCCCCC(=O)OC1COC(c2ccccc2)OC1 143681366 HUWPKIADWBKLFA-UHFFFAOYSA-N 334.456 4.785 30 30 EJEC FC(F)(F)c1cc(Cl)cnc1NN=C1C2CC3CC(C2)CC1C3 126985 GWHFCNAOVHYKOM-UHFFFAOYSA-N 343.780 4.978 30 30 EJEC Cc1cccc(Cl)c1/C=N/Nc1ccc(-c2csnn2)cc1 4389487 QLSYMRSSUNJLLR-GIJQJNRQSA-N 328.828 4.613 30 30 EJEC O=C(ON=C1C2CC3CC(C2)CC1C3)c1cccc(C(F)(F)F)c1 4323911 RQILBGHVDCNVFK-UHFFFAOYSA-N 337.341 4.674 30 30 EJEC CCCCCCCCCCCCCCCC1=[N+](C)CCN1CCN 141783491 GNUZSMQADZWWJG-UHFFFAOYSA-N 338.604 4.783 30 30 EJEC CS/C(=N\C(=O)c1c(Cl)cccc1Cl)N1CCC[C@@H](C)C1 79577 VDMJPBLERXQRJZ-XYGCICOMSA-N 345.295 4.585 30 30 EJEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CF 2265351601 NWJJZHDRVSKTBB-FJEWGBTGSA-N 332.459 4.673 30 30 EJEC C=CCOc1nc(OCC=C)nc(OCCCCCCCCCC)n1 60257817 SPKLHDQJUGTSTI-UHFFFAOYSA-N 349.475 4.521 30 30 EJEC C=CCOc1ccc([C@H]2[C@@H]3CCCc4ccccc4C3=NN2C)cc1 4388983 HCTSNRAHSVKAGC-IRLDBZIGSA-N 332.447 4.595 30 30 EJEC Oc1ccccc1/C=N/Nc1nc2c(Cl)cc(Cl)cc2s1 4382708 UWHUJDFEBVWUDP-REZTVBANSA-N 338.219 4.755 30 30 EJEC FC(F)(F)C(F)(c1ccc(Br)cc1)C(F)(F)F 141906216 WMHKRCCSOYETGK-UHFFFAOYSA-N 325.021 4.739 30 30 EJEC C/C(=N\OCc1ccc(Br)cc1)c1ccc(F)c(F)c1 92265 LRSNOJYYFIVDST-VXLYETTFSA-N 340.167 4.668 30 30 EJEC COc1c(C#N)c2c3ccccc3[nH]c2c2c1c1ccccc1n2C 5161567 RZBCCAZHJQZKLL-UHFFFAOYSA-N 325.371 4.846 30 30 EJEC biogenic CN(/N=C/c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl 4389853 BUYCPZZYZZHEIP-QPSGOUHRSA-N 348.155 4.878 30 30 EJEC CCN(CC)C(=S)S/C(=C/C(=O)c1ccco1)c1ccccc1 5649675 KJEALDFPZYBTQY-GHRIWEEISA-N 345.489 4.863 30 30 EJEC CSc1nc2cc(C)nn2c(-c2ccc(C(C)(C)C)cc2)c1C#N 94757 ILLLLPHMBGJKQY-UHFFFAOYSA-N 336.464 4.596 30 30 EJEC COc1ccc(-n2c(C)cc3c2CCCC3=NNc2ccccc2)cc1 254844254 HFLHYERRPUGZFY-UHFFFAOYSA-N 345.446 4.947 30 30 EJEC C[C@]12CC[C@@H]3c4ccc(OCCCC#N)cc4CC[C@@H]3[C@H]1CCC2=O 252428545 LFBNAHBTJGQSAO-DYQZNNLLSA-N 337.463 4.794 30 30 EJEC CCN(CCC#N)c1ccc(-c2c(C#N)cc([N+](=O)[O-])cc2N=N)cc1 263584525 VNNAQPNYWAFRAW-UHFFFAOYSA-N 348.366 4.536 30 30 EJEC N#CCc1c(Br)cc(C(F)(F)F)cc1C(F)(F)F 514261224 GFSZAWDQEGQYMI-UHFFFAOYSA-N 332.041 4.553 30 30 EJEC O=C(Nc1ccccc1)ON=CC1=C(Cl)c2ccccc2CC1 254848383 KADUQFQJLZZVOV-UHFFFAOYSA-N 326.783 4.817 30 30 EJEC CCN1/C(=C\C=C2\CCC/C(=C\N(C)C)C2=O)Sc2ccccc21 102042034 YVUJZCMTNSODPI-GFADGVTRSA-N 340.492 4.585 30 30 EJEC Cc1ccc(C=C2CN(C)CC(=Cc3ccc(C)cc3C)C2=O)c(C)c1 2265259420 HXSCPXCKEDXDKT-UHFFFAOYSA-N 345.486 4.902 30 30 EJEC N#CCc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1 92412 VDVSEHUPSMOEFF-UHFFFAOYSA-N 327.792 4.840 30 30 EJEC C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC5(CC[C@]43C)OCCO5)[C@@H]1CC/C2=N\O 2265351752 PYZGUPPMSLRMNB-YQGMSCFASA-N 347.499 4.602 30 30 EJEC CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1 255977333 HSMVPDGQOIQYSR-UHFFFAOYSA-N 345.752 4.560 30 30 EJEC N#Cc1ccc(-c2csc(-c3cnccc3C(F)(F)F)n2)cc1 124422 MYAMXMLKPMCWLI-UHFFFAOYSA-N 331.322 4.763 30 30 EJEC CC(C)/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 4300614 IHCQMNPVYQJCHD-CJLVFECKSA-N 335.325 4.923 30 30 EJEC CC(C)(C)c1ccc(/N=C2\SCC(=O)N2Cc2cccs2)cc1 17722087 CODAHMXFXKOGIN-ZPHPHTNESA-N 344.505 4.809 30 30 EJEC CCOc1ccc(N=C2C(=O)N(c3ccccc3)c3ccccc32)cc1 254489831 IADDKCXMFDEECY-UHFFFAOYSA-N 342.398 4.884 30 30 EJEC CN(C)c1ccc(/C=C/C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 36294097 AHYVMNMJUXXVDZ-CEHHTOFISA-N 346.474 4.646 30 30 EJEC O=C(O/N=C/c1ccc(F)c(Cl)c1)c1ccc(C(F)(F)F)cc1 4389764 DLHKNXMKCJQCCL-ODCIPOBUSA-N 345.679 4.689 30 30 EJEC CON=Cc1c(-c2ccc(Cl)cc2)nc2sc3c(n12)CCCC3 725274102 GBLMJOZTEFHAMP-UHFFFAOYSA-N 345.855 4.575 30 30 EJEC CCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1 111872627 LRRMPIXOZBIOGX-SFHVURJKSA-N 339.520 4.899 30 30 EJEC CCCCCCCCCCCCCC(=O)OCC(CC)(CO)CO 111882699 RGLSVLMKJGBTHW-UHFFFAOYSA-N 344.536 4.612 30 30 EJEC CCCCCCCCN(CCCCCCCC)CCNCCN 111851641 ZTVRNIVECNHKTG-UHFFFAOYSA-N 327.601 4.558 30 30 EJEC CON=Cc1ccc(SCc2ccccc2Cl)c([N+](=O)[O-])c1 254490163 PKQZVMOZJQUXFV-UHFFFAOYSA-N 336.800 4.521 30 30 EJEC CCCCCCCCCCCCCCN(C[C@H](C)O)C[C@@H](C)O 100310395 NMEWVFFBYQFTLK-BGYRXZFFSA-N 329.569 4.751 30 30 EJEC O=C1C(C(=O)C(c2ccccc2)c2ccccc2)=C(O)c2ccccc21 111385216 MFNHXHPEFJPDKK-UHFFFAOYSA-N 340.378 4.553 30 30 EJEC CCCCOC(=O)Oc1ccc(/C=N/c2ccc(OC)cc2)cc1 2522818 ZTSMITACMWLMNG-XSFVSMFZSA-N 327.380 4.761 30 30 EJEC O=C(O/N=C(/Cc1ccccc1)C(F)(F)F)c1ccc(Cl)cc1 109450 ADQMZRVHYCRKKX-STZFKDTASA-N 341.716 4.658 30 30 EJEC O=[N+]([O-])c1ccc(/C=N/OCc2cc(Cl)sc2Cl)cc1 4323438 ALRQECSVBQKHBK-GIDUJCDVSA-N 331.180 4.514 30 30 EJEC CSc1sc(C(=O)N2CCCCC2)c(-c2cccs2)c1C#N 95897 KJGAHOUYBDABHC-UHFFFAOYSA-N 348.518 4.696 30 30 EJEC C/C(=N\OC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1 4300463 AIAPFKPYVQXALU-WSDLNYQXSA-N 331.362 4.843 30 30 EJEC N#Cc1c(-c2ccccc2)noc1C=CNc1cc(Cl)ccc1O 2265276276 LGCWPNIHJFUSAB-UHFFFAOYSA-N 337.766 4.655 30 30 EJEC O=C(C=Cc1ccccn1)c1cnc(-c2ccc(Cl)cc2)s1 2265269897 DQMBLJVEZFPOEK-UHFFFAOYSA-N 326.808 4.755 30 30 EJEC FC(F)(F)c1cc(C#CCN2CCCCC2)cc(C(F)(F)F)c1 138512 JPRQNOKFFJBDOG-UHFFFAOYSA-N 335.291 4.562 30 30 EJEC N#C[C@](Cc1ccccc1)(c1ccccc1)c1ccc([N+](=O)[O-])cc1 4367841 JREZFNAUKMTFOJ-OAQYLSRUSA-N 328.371 4.647 30 30 EJEC CCCCCCCCCCCCc1ccc(N)cc1S(=O)(=O)O 100396017 BGUREQRVHBTMGK-UHFFFAOYSA-N 341.517 4.979 30 30 EJEC ON=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 254626775 BTTPSAYYBOVDKX-UHFFFAOYSA-N 333.387 4.653 30 30 EJEC CCCC[C@H](CC)COC(=O)/C(=C/C=C/c1ccccc1)C(C)=O 148368768 COGSJLDNUHGNQV-QBVWZNTASA-N 328.452 4.975 30 30 EJEC CC(C)=NOC(=O)c1csc(Cc2c(Cl)cccc2Cl)n1 1047471 BSECZCZYASGDEH-UHFFFAOYSA-N 343.235 4.593 30 30 EJEC C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC/C2=N\O 2265351388 HCQLRZHKRPVKCX-FKEQCSCRSA-N 345.483 4.523 30 30 EJEC C[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 34064554 ZNWOYQVXPIEQRC-IJDPAOOOSA-N 330.512 4.763 30 30 EJEC biogenic,in-vitro C[C@@H](Cc1cccc(C(F)(F)F)c1)N(C)CC#Cc1ccccc1 33868241 YVHZBJXOFFMTCF-INIZCTEOSA-N 331.381 4.620 30 30 EJEC O=C1C(=C2C(c3ccccc3)=C2c2ccccc2)C(=O)c2ccccc21 32287190 MQUKJLWFTUGGNU-UHFFFAOYSA-N 334.374 4.987 30 30 EJEC CSc1cccc(N/C(N)=N/c2cc(SC)ccc2Cl)c1 35931371 WRCQAVVHFIRQLI-UHFFFAOYSA-N 337.901 4.842 30 30 EJEC N#Cc1ccc(-c2csc(COc3ccccc3Cl)n2)cc1 113955 LMBFZTCLNXRFRM-UHFFFAOYSA-N 326.808 4.914 30 30 EJEC FC(F)(F)c1cccc(N=Cc2c(Cl)nc3sccn23)c1 256013135 YGLYQOKCJRHLRA-UHFFFAOYSA-N 329.734 4.819 30 30 EJEC O=C(/C=C/S/C=C/C(=O)c1ccc(F)cc1)c1ccc(F)cc1 2581937 GXDKTQXTLFCGHK-WGDLNXRISA-N 330.355 4.791 30 30 EJEC CCCCCCCCCCCCCCN1C[C@@H](C(=O)O)CC1=O 100310428 WCDFDRGOVVEZCN-KRWDZBQOSA-N 325.493 4.621 30 30 EJEC CON=Cc1ccc(SCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 254394193 GUECCVXLVWEVRO-UHFFFAOYSA-N 336.800 4.521 30 30 EJEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1N1CCCCC1 20458574 KGBXGQJLQZFTGA-UHFFFAOYSA-N 337.370 4.691 30 30 EJEC Cc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)sc2C#N)cc1 82875 QUPBVQOXEATVJC-UHFFFAOYSA-N 336.391 4.987 30 30 EJEC Cc1ccc(C(=O)ON=Cc2ccc(OCc3ccccc3)cc2)cc1 254833460 FXHPNUWWNSYYRZ-UHFFFAOYSA-N 345.398 4.765 30 30 EJEC CC(=NOCc1ccccc1)c1sc2nc3ccccc3n2c1C 254397406 CJKACEAHWWVRTQ-UHFFFAOYSA-N 335.432 4.798 30 30 EJEC O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CSc2ccc(Cl)cc21 104930 NROGRFBGUOFPGT-IZZDOVSWSA-N 331.780 4.620 30 30 EJEC O=C(/C=C/Sc1ccc(C(F)(F)F)cn1)c1ccc(F)cc1 174247 SBSXDZYKCRZEDH-BQYQJAHWSA-N 327.302 4.728 30 30 EJEC Cc1nc(-c2cccc(Cl)c2Cl)sc1C(=O)C=CN(C)C 2265271982 UMTYDYDZWSVIJE-UHFFFAOYSA-N 341.263 4.683 30 30 EJEC CSC(=CC(=O)c1sc(-c2cccs2)nc1C)SC 121661 SPMUFQWMFKEZFX-UHFFFAOYSA-N 327.521 4.930 30 30 EJEC O=C(O/N=C1\CCSc2ccc(F)cc21)c1ccc(Cl)cc1 111253 HMKQFXMPXUZDGD-XMHGGMMESA-N 335.787 4.536 30 30 EJEC CCc1ccc(C=C2CN(C)CC(=Cc3ccc(CC)cc3)C2=O)cc1 2265272037 KCUOUANEPKQSJT-UHFFFAOYSA-N 345.486 4.793 30 30 EJEC C1=C(NCc2cccs2)c2ccccc2C1=NCc1cccs1 2265279776 QXJSPJGHPVBPON-UHFFFAOYSA-N 336.485 4.943 30 30 EJEC CCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1 111872624 PMWMXMYOKCFDIB-KRWDZBQOSA-N 325.493 4.509 30 30 EJEC CCOc1nc2c(c(-c3ccc(OC)cc3)c1C#N)Cc1ccccc1-2 159520 ZSNWICSGQWAROX-UHFFFAOYSA-N 342.398 4.599 30 30 EJEC CCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 299872530 PDMMFKSKQVNJMI-LXIBVNSESA-N 344.495 4.840 30 30 EJEC biogenic CN(/N=C/C1=[N+](C)c2ccccc2C1(C)C)c1cccc2ccccc12 223480596 KLJBFYAPPAHRJW-UHFFFAOYSA-N 342.466 4.968 30 30 EJEC C(=N/Nc1ncnc2sc(-c3ccccc3)cc12)\c1cccs1 4335474 DEHRCRBMRIHKNC-KEBDBYFISA-N 336.445 4.866 30 30 EJEC Cc1cccc(NC(=S)N/N=C\c2cccc3ccccc23)c1C 4695429 CCXZOHXNUKTQOZ-BKUYFWCQSA-N 333.460 4.777 30 30 EJEC CN(/N=C/c1ccccc1Cl)c1ncc(Cl)cc1C(F)(F)F 4389849 YCLLLNVPCHMXIH-QPSGOUHRSA-N 348.155 4.878 30 30 EJEC C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)c(F)c1 92229 MVUASZSOJBHSIK-LSFURLLWSA-N 343.251 4.565 30 30 EJEC CSc1sc(C(=O)NC2CC2)c(-c2ccc(Cl)cc2)c1C#N 126395 PXBSEIDGHNTUBE-UHFFFAOYSA-N 348.880 4.554 30 30 EJEC C/C(=N\O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13834931 PUAYLIXQYVQBPE-VSFNPFCBSA-N 329.484 4.697 30 30 EJEC COc1ccc(C(=O)/C=C(\C(=O)c2ccccc2)c2ccccc2)cc1 4322756 SUJSOVORBQZNIZ-PGMHBOJBSA-N 342.394 4.844 30 30 EJEC N#C[C@@]12c3ccccc3-c3ccccc3N1C(=O)O[C@H]2c1ccccc1 39416644 MJNRGYJBZYFGRU-UNMCSNQZSA-N 338.366 4.784 30 30 EJEC Cc1c(Br)sc2sc(C(=O)/C=C/N(C)C)c(C)c12 126212 GUYPDRCNEUSPTM-AATRIKPKSA-N 344.299 4.600 30 30 EJEC Cc1ccc(/C=N/Nc2ncnc3sc(-c4ccccc4)cc23)o1 4335475 VXNYMOWVHYLQSH-UFFVCSGVSA-N 334.404 4.706 30 30 EJEC