smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C#CCSc1nccc(-c2sc(COc3ccccc3Cl)nc2C)n1 4394476 UTMQEKJQMHIIQZ-UHFFFAOYSA-N 387.917 4.866 30 30 GJEC FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 64624418 USAAEUHMVCSUQS-UHFFFAOYSA-N 383.054 4.549 30 30 GJEC in-vitro Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1cccc(C(F)(F)F)c1 1048833 YRRKCWTUUKDANF-LSHDLFTRSA-N 382.386 4.856 30 30 GJEC Cc1nc(-c2cc(C#N)c(SCCC(=O)OC(C)(C)C)nc2C)cs1 1038826 KAHCFZUPARLJOR-UHFFFAOYSA-N 375.519 4.518 30 30 GJEC NN=C1C[C@@H](c2ccccc2)Cc2[nH]nc(Nc3cccc(C(F)(F)F)c3)c21 1080675646 MXKCZPXAAMNDFV-CYBMUJFWSA-N 385.393 4.565 30 30 GJEC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1ccccn1 1042700 IVKRZRMQUXKMOP-ZVBGSRNCSA-N 391.214 4.934 30 30 GJEC COc1ccc([C@H]2C[C@@H]2C(=NOC(=O)c2ccc(C)cc2)c2ccccn2)cc1 263629168 ZFHOIJKCYHCWHT-RTWAWAEBSA-N 386.451 4.763 30 30 GJEC CCCCCCC#Cc1cncc(NC(=O)N2CCN(c3ccccc3)CC2)c1 95660909 KWDVQHFWXRWFEU-UHFFFAOYSA-N 390.531 4.758 30 30 GJEC COc1ccc(-c2n[nH]cc2/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1 4338037 JHAYPMBIVUBSDE-KTZMUZOWSA-N 395.772 4.599 30 30 GJEC COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(C(C)C)cc2)cc1OC 18181506 FTIJOYTWXHTOBT-FCQUAONHSA-N 398.528 4.633 30 30 GJEC COc1ccc(/C=N/OC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c1OC 1038864 JWPYQBVVGSPBOT-LSFURLLWSA-N 387.741 4.567 30 30 GJEC N/C(CSc1ccc(Cl)cc1)=N\OC(=O)c1ccc(C(F)(F)F)cc1 4394423 LEALRQGBGATGPV-UHFFFAOYSA-N 388.798 4.580 30 30 GJEC COc1ccccc1N=Cc1cc(Br)cc(Br)c1O 254818551 PKHUGEJJWIJBJE-UHFFFAOYSA-N 385.055 4.676 30 30 GJEC N/C(=N\OC(=O)c1ccc(Cl)cc1)c1cccc(CSc2ccccn2)c1 4344781 MZWKERYRKDTVNP-UHFFFAOYSA-N 397.887 4.505 30 30 GJEC CN(C)c1ccc([C@@H]2CC(=O)C=C(NCCSCc3ccc(F)cc3)C2)cc1 4338100 YZEFWHXRJVKMKL-IBGZPJMESA-N 398.547 4.745 30 30 GJEC C=CC(C)(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 701854806 SHBLRHRDEWJMSP-FQEVSTJZSA-N 379.456 4.581 30 30 GJEC C[N+](C)(C)CC(=O)c1ccc(N=Nc2ccc(NCCC#N)c(Cl)c2)cc1 6068071 ZJVVMVAXMNDKDF-UHFFFAOYSA-O 384.891 4.970 30 30 GJEC CN(C)c1ccc([C@H]2CC(=O)C=C(NCCSCc3ccc(F)cc3)C2)cc1 4338093 YZEFWHXRJVKMKL-LJQANCHMSA-N 398.547 4.745 30 30 GJEC COc1cccc(C(=O)ON=Cc2ccc(Sc3ccc(C)cc3)nc2)c1 254698291 VOQSKYFHLOAUCD-UHFFFAOYSA-N 378.453 4.741 30 30 GJEC aggregator CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 4342833 IXJRGDQIXQWGST-JOCHJYFZSA-N 392.458 4.894 30 30 GJEC CCOP(=O)(OCC)C(/N=C/c1ccccc1)P(=O)(OCC)OCC 38818960 NNYWWMGDPUPYCX-SAPNQHFASA-N 391.341 4.921 30 30 GJEC O=C1C(=Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2)N2CCC1CC2 2265279247 VDOGNYVDMSOXBR-UHFFFAOYSA-N 387.401 4.920 30 30 GJEC CON=CC(=NNc1ccc(OC)cc1)C(=O)c1ccc(-c2ccccc2)cc1 254582945 HQHMHOLOZGREDK-UHFFFAOYSA-N 387.439 4.645 30 30 GJEC N#Cc1cccc(CSc2nnc(SCc3cccc(C#N)c3)s2)c1 3126496 PXOVCOGCTSGKRC-UHFFFAOYSA-N 380.523 4.866 30 30 GJEC C/C(=N\OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 1038678 VRQAMPPUMKAMDO-FOKLQQMPSA-N 386.757 4.618 30 30 GJEC CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@]2(C)c2ccccc2)NN1 1857523973 YZRXTIGAQRIAEX-DEOSSOPVSA-N 377.532 4.798 30 30 GJEC CC=NN=C1c2ccccc2C(=O)[C@H]1C(=O)C(c1ccccc1)c1ccccc1 256247168 IKWSJQIXRGFICA-QFIPXVFZSA-N 380.447 4.695 30 30 GJEC CSc1sc(C#N)c2c1/C(=N/OC(=O)c1ccc(Cl)cc1)CCC2 4349838 NZTKABNCMUHOTL-DEDYPNTBSA-N 376.890 4.892 30 30 GJEC CCCc1c(C(=O)O/N=C/c2ccc(C#N)cc2)cnn1-c1ccc(Cl)cc1 1026513 HYGRGFROVKOAPA-DHRITJCHSA-N 392.846 4.541 30 30 GJEC CCOC(=O)c1c(Cl)c(C(C)(C)C)nc(Sc2ccccn2)c1C#N 1047192 WARVRENOAWUPEJ-UHFFFAOYSA-N 375.881 4.627 30 30 GJEC O=C(/C(=N/Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1cccs1 15924087 SJDYPECYTUTZRX-KSEXSDGBSA-N 394.296 4.549 30 30 GJEC C[C@@H](NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1)C(C)(C)C 1024350 MVHCLPLONZGZKJ-CYBMUJFWSA-N 392.908 4.717 30 30 GJEC Cc1nc(-c2cccs2)sc1NC(=O)O/N=C(\N)c1ccc(Cl)cc1 4394456 REJZCTIPGCZUON-UHFFFAOYSA-N 392.893 4.702 30 30 GJEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2cccs2)s1 1032091 IKEBCZZKZYEQBX-LJQANCHMSA-N 385.510 4.618 30 30 GJEC CSc1nc(COc2ccc(C(C)(C)C)cc2)nc(-n2cccc2)c1C#N 1035813 BPAXFVNNXAITGF-UHFFFAOYSA-N 378.501 4.737 30 30 GJEC CCOC(=O)c1cc(-c2ccc(Cl)cc2)oc1/C=N/OC(=O)c1ccccc1 4390796 HZCHUDFZFJLFDY-YDZHTSKRSA-N 397.814 4.968 30 30 GJEC Cc1ccc(OCC(=NOC(=O)NC2CCCCC2)C(C)(C)C)c([N+](=O)[O-])c1 254303331 VBZYRGIQMRBQKA-UHFFFAOYSA-N 391.468 4.743 30 30 GJEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\O)c1ccco1 1048623 ADXFQVYRVUAUJX-UHFFFAOYSA-N 381.171 4.626 30 30 GJEC O=C(NCc1ccc(F)cc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2151899 MQDDYFNXNQPXDP-UHFFFAOYSA-N 383.238 4.932 30 30 GJEC COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccco2)cc1 1040489 XYIWMSLYEBPYDH-UHFFFAOYSA-N 388.452 4.700 30 30 GJEC CSc1nc(-c2cccnc2)nc(-c2ccc(OC(F)(F)F)cc2)c1C#N 1038415 XRIGPHAVVYHMCW-UHFFFAOYSA-N 388.374 4.698 30 30 GJEC O=C(O/N=C/c1ccccc1Cl)c1cnn(-c2ccccc2)c1C(F)(F)F 1026451 GWEILEJZICKOPQ-YSURURNPSA-N 393.752 4.735 30 30 GJEC COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1O 1048221 POCMJJWKXCTODR-UHFFFAOYSA-N 396.483 4.801 30 30 GJEC Cc1cc(S(=O)(=O)O[C@@H](C)c2nc3ccccc3[nH]2)c(Cl)cc1Cl 6490893 MXDIPZIVGXELSA-JTQLQIEISA-N 385.272 4.645 30 30 GJEC N#CCCOCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 5161817 PNWYPUYECVECFF-WCWDXBQESA-N 392.419 4.661 30 30 GJEC CON=CC(=CNc1ccc(OC)cc1)c1ncc(C(F)(F)F)cc1Cl 2265276950 ZYACZVKJWBDDCT-UHFFFAOYSA-N 385.773 4.848 30 30 GJEC COc1ccc(/C=C(/C(=O)c2ccccc2OCc2ccccc2)[N+](=O)[O-])cc1 4371167 FICBCFADAIXUGS-QNGOZBTKSA-N 389.407 4.775 30 30 GJEC Cc1csc(C(=O)O/N=C(\N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 4324058 HYUHZVNBMOMCIW-UHFFFAOYSA-N 396.312 4.571 30 30 GJEC N/C(COc1ccc(Cl)cc1Cl)=N\OC(=O)Nc1ccc(Cl)cc1 4391730 JRRFJAOZKUYNOF-UHFFFAOYSA-N 388.638 4.547 30 30 GJEC CN(C)C=NC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1 254397043 OCQVAMHRNGYEFE-UHFFFAOYSA-N 377.391 4.712 30 30 GJEC C=C(C)COc1c(Br)cc(Br)cc1Br 33606510 FEQUNVGZLNZWBK-UHFFFAOYSA-N 384.893 4.929 30 30 GJEC Cc1ccccc1C(=O)ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 254592827 KDGAEPGEQCZROO-MRXNPFEDSA-N 397.387 4.682 30 30 GJEC C=CCNC(=S)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccccc1Cl 4334943 FFQHLNUGJVSCNY-YLJYHZDGSA-N 381.932 4.724 30 30 GJEC CON=C1C[C@H](CC(C)C)Cc2nnc(-c3ccc(Br)cc3)cc21 1082839307 PLUOYEXHQCXQIK-CYBMUJFWSA-N 388.309 4.865 30 30 GJEC CC(C)(C)C(C#N)(C#N)c1c(F)c(F)c(C(C#N)(C#N)C(C)(C)C)c(F)c1F 626442 XHRGWBCRHKHPDP-UHFFFAOYSA-N 390.384 4.905 30 30 GJEC N#C[C@H](N)CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 263584454 UAXDITLACGLYCL-XMMPIXPASA-N 392.506 4.507 30 30 GJEC CCON=C1C[C@H](CC(C)C)Cc2nc(NC(=O)c3cccs3)sc21 1082839297 YUJOWCJTYDCLPT-GFCCVEGCSA-N 377.535 4.806 30 30 GJEC N#CCc1nn(-c2ccccc2)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1C#N 95626599 QCNMYMKAGCXGHC-BHGWPJFGSA-N 396.237 4.573 30 30 GJEC CN(C)C=C(C=NOCc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1 2265276249 AQVVFEVSLOCATA-UHFFFAOYSA-N 392.286 4.580 30 30 GJEC CCCc1c(C(=O)O/N=C/c2ccc(OC)cc2)cnn1-c1ccc(Cl)cc1 1026509 YAXDBDKLESWCJQ-ZMOGYAJESA-N 397.862 4.678 30 30 GJEC O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1ccc(Cl)c(Cl)c1 1028303 KMJMJPNFFXKNMG-FBCYGCLPSA-N 397.059 4.531 30 30 GJEC C=CCNC(=S)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccccc1Cl 4334946 FFQHLNUGJVSCNY-PXNSSMCTSA-N 381.932 4.724 30 30 GJEC CCCc1c(C(=O)O/N=C/c2ccc(F)cc2)cnn1-c1ccc(Cl)cc1 1026516 QCOAKMLLVHWNKW-WYMPLXKRSA-N 385.826 4.808 30 30 GJEC COc1ccc(/C=N/OC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1OC 1038862 XHCMNHRPVWHNMY-DNTJNYDQSA-N 388.634 4.855 30 30 GJEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1sc2ccccc2c1C 4302583 ACYWYSCCITYYJH-FQEVSTJZSA-N 395.524 4.987 30 30 GJEC CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)[C@@H](C)C[C@]4(C)[C@@H]3CC[C@@]21C 96030030 AQMUMBCTNJGBGC-VBIZZNFVSA-N 398.543 4.821 30 30 GJEC CCCCCCCCCCCC[C@@H]1COCCOCCOCCOCCO1 111891249 DFWQSNWJMXKBJS-JOCHJYFZSA-N 388.589 4.763 30 30 GJEC CCON=C1C[C@@H](CC(C)C)Cc2nc(NC(=O)c3cccs3)sc21 1082839298 YUJOWCJTYDCLPT-LBPRGKRZSA-N 377.535 4.806 30 30 GJEC CC1(C)CC(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C1 1037528 NXNUCNXLGRCMPU-UHFFFAOYSA-N 379.300 4.978 30 30 GJEC O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(OC(F)(F)F)cc1 4390276 VTYWRRJCPPECOR-GZIVZEMBSA-N 393.243 4.958 30 30 GJEC CCCCCCCCCCCCCCOP(=O)(OCCN)OCCN 111898298 GARGLLBNNYXEGY-UHFFFAOYSA-N 380.510 4.763 30 30 GJEC CN(C)C=NC(=S)[C@H](c1ccccc1)c1ncc(C(F)(F)F)cc1Cl 2265279456 HNKXEUPWGWKMFS-CQSZACIVSA-N 385.842 4.803 30 30 GJEC CC1(C)CN(c2ccc([C@@H](C#N)C=NOCc3ccc(F)cc3Cl)cc2)C1=O 255997754 QSOBUNJULXTAMT-INIZCTEOSA-N 399.853 4.662 30 30 GJEC CCOC(=O)c1cc(-c2ccc(Cl)cc2)oc1/C=N/OC(=O)c1ccco1 1047077 QFDDPCMFVMDEIU-SRZZPIQSSA-N 387.775 4.561 30 30 GJEC C/C(=N\Nc1ccccc1)c1csc(-c2ccc(OCC(F)(F)F)nc2)n1 13469880 LBZODTYCPOLMRH-WYMPLXKRSA-N 392.406 4.982 30 30 GJEC C[C@H]1CCc2c(sc(NC(=O)CSc3nc4ccccc4o3)c2C#N)C1 1035365 GNHGERZVTLLYOC-NSHDSACASA-N 383.498 4.617 30 30 GJEC N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1048806 NJMQRYZYLYGOAP-UHFFFAOYSA-N 384.844 4.805 30 30 GJEC CCCCCCCC/C=C\CCCCCCCC1=[N+](CCO)CCN1CCO 111407398 BYHJVCUSBYBECJ-KTKRTIGZSA-N 395.652 4.735 30 30 GJEC CC(C)(C)C(=O)ON(OCc1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1 2265382651 LSRIAXNLHPQUHD-UHFFFAOYSA-N 395.377 4.784 30 30 GJEC CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)/C1=C/C=C/CCCC(=O)OC 100073683 CTIZPKYMYVPNGA-WSLYZSCVSA-N 380.912 4.775 30 30 GJEC NN=C1C[C@H](c2ccccc2)Cc2[nH]nc(Nc3cccc(C(F)(F)F)c3)c21 1080675647 MXKCZPXAAMNDFV-ZDUSSCGKSA-N 385.393 4.565 30 30 GJEC O=C(Nc1ccccc1)ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 254468111 VDHSTQYYHUDJEI-OAHLLOKOSA-N 398.375 4.765 30 30 GJEC CCOC(=O)c1c(N/C=C2\C(=O)CC[C@@H](c3ccccc3)C2=O)sc(C)c1C 2141737 NTEQKHCXWNMLDZ-WLSWZUKCSA-N 397.496 4.553 30 30 GJEC N/C(=N\OC(=O)c1ccc(-c2cccs2)s1)c1cccc(C(F)(F)F)c1 4389917 BPAODJMFXDDVSH-UHFFFAOYSA-N 396.415 4.973 30 30 GJEC COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)c3cccs3)cc12 3127046 CQCPXZGFXHOHAJ-UHFFFAOYSA-N 391.370 4.532 30 30 GJEC CC1(C)CN(c2ccc([C@H](C#N)C=NOCc3ccc(F)cc3Cl)cc2)C1=O 255997755 QSOBUNJULXTAMT-MRXNPFEDSA-N 399.853 4.662 30 30 GJEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NOC(=O)c1cccs1 1048663 QRPOLUMBNVLHEV-UHFFFAOYSA-N 397.239 4.520 30 30 GJEC CCCCCCCCCCCC[C@H]1COCCOCCOCCOCCO1 111891252 DFWQSNWJMXKBJS-QFIPXVFZSA-N 388.589 4.763 30 30 GJEC COc1ccc([C@@H](C=NOCc2cccc(C(F)(F)F)c2)C(C)=O)cc1OC 2265276168 FOZAKHHZHTWEJX-KRWDZBQOSA-N 395.377 4.598 30 30 GJEC O=C(/C(=N/Nc1ccc(Cl)cc1Cl)C(=O)C(F)(F)F)c1cccs1 2141749 VAYIDKDQPQOINB-NHDPSOOVSA-N 395.189 4.837 30 30 GJEC Cc1ccccc1C(=O)ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 254592822 KDGAEPGEQCZROO-INIZCTEOSA-N 397.387 4.682 30 30 GJEC N/C(CCSc1ccc(Cl)cc1)=N\OC(=O)Nc1ccc(Cl)cc1 4389473 UUZHVNSGMHRYQD-UHFFFAOYSA-N 384.288 4.997 30 30 GJEC CC(=O)C(=CNc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2265272085 WDLJQIQUCZLWBG-UHFFFAOYSA-N 384.284 4.618 30 30 GJEC CCCCCCCCc1ccc2c(c1)C(=O)c1nc3c(OC)cccc3c(=O)n1-2 3597624 CNOHLRWBUUCENW-UHFFFAOYSA-N 390.483 4.842 30 30 GJEC CN1C(=O)C(=NNc2ccc(N=Nc3ccccc3)cc2)c2ccccc2C1=O 254822570 AQNQTFLHSUNTEA-UHFFFAOYSA-N 383.411 4.530 30 30 GJEC CCOC(=O)c1c(N/C=C2\C(=O)CC[C@H](c3ccccc3)C2=O)sc(C)c1C 2141741 NTEQKHCXWNMLDZ-QRYYFKOISA-N 397.496 4.553 30 30 GJEC Cc1c(C#N)c(O)nc(O)c1/N=N/c1ccccc1-c1nc(-c2ccccc2)no1 5116065 CFSKOYDJFFEWTM-OCEACIFDSA-N 398.382 4.805 30 30 GJEC CC1(C)[C@@H](/C=C2\CCSC2=O)[C@H]1C(=O)OCc1cocc1Cc1ccccc1 263584510 VEVPFZFNJFHFIE-AHJJFNAJSA-N 396.508 4.776 30 30 GJEC CC=NN=C1c2ccccc2C(=O)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1 256247162 IKWSJQIXRGFICA-JOCHJYFZSA-N 380.447 4.695 30 30 GJEC C=CCNC(=S)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1Cl 4334945 FFQHLNUGJVSCNY-FXAWDEMLSA-N 381.932 4.724 30 30 GJEC N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ccc(C2SCCS2)cc1 4382691 AXONEUYYSVXIFW-UHFFFAOYSA-N 393.921 4.688 30 30 GJEC CN(C)C=CC(=O)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 2265279341 CBSKVMKDYFAKTN-UHFFFAOYSA-N 393.796 4.956 30 30 GJEC COc1ccc(-c2c(C#N)c(N)nc(Sc3ccc(Cl)cc3)c2C#N)cc1 20432640 MKNXICMRXZJQQV-UHFFFAOYSA-N 392.871 4.887 30 30 GJEC O=[N+]([O-])c1ccc([C@H]2CCCCC2=NOCc2ccccc2F)c([N+](=O)[O-])c1 5771222 WYFIEHAIWBRTDQ-OAHLLOKOSA-N 387.367 4.873 30 30 GJEC Cc1cc(S(=O)(=O)O[C@H](C)c2nc3ccccc3[nH]2)c(Cl)cc1Cl 6490894 MXDIPZIVGXELSA-SNVBAGLBSA-N 385.272 4.645 30 30 GJEC CC(C)Cc1ccc([C@@H](C)C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cc2)cc1 4390542 FQUOYALTELKOMV-CQSZACIVSA-N 392.421 4.871 30 30 GJEC CCCCCCCCCC(=O)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1 100300294 XMKRRRYSJWEMTR-UHFFFAOYSA-N 393.505 4.871 30 30 GJEC Cc1onc(-c2ccccc2Cl)c1C(=O)N(CCC#N)Cc1ccccc1 3179677 SWLGLMBPPKXUEH-UHFFFAOYSA-N 379.847 4.860 30 30 GJEC CC(C)Cc1ccc([C@H](C)C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cc2)cc1 4390543 FQUOYALTELKOMV-AWEZNQCLSA-N 392.421 4.871 30 30 GJEC COc1ccc([C@H]2C[C@H]2C(=NOC(=O)c2ccc(C)cc2)c2ccccn2)cc1 263629167 ZFHOIJKCYHCWHT-NHCUHLMSSA-N 386.451 4.763 30 30 GJEC C=CCc1c(CCC)nc(SCc2ccc(F)cc2)nc1OC(=O)N(C)C 1044845 QPCTZKZZQVTJFS-UHFFFAOYSA-N 389.496 4.649 30 30 GJEC CCCCCCCCCCCCCCC=C(S(=O)(=O)O)S(=O)(=O)O 100305500 TZQIHQAYTNPPNL-UHFFFAOYSA-N 384.560 4.695 30 30 GJEC C[C@H](NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1)C(C)(C)C 1024349 MVHCLPLONZGZKJ-ZDUSSCGKSA-N 392.908 4.717 30 30 GJEC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C1/CCSC1 4323360 NOIBEZKZRSALNO-OCKHKDLRSA-N 386.260 4.998 30 30 GJEC CN(C)C=CC(=CC(=O)C(F)(F)F)Nc1ccccc1Oc1ccccc1 2265269989 NKVBNQFLXFFBAU-UHFFFAOYSA-N 376.378 4.981 30 30 GJEC O=[N+]([O-])c1ccc([C@H]2CCCCC2=NOCc2cccc(F)c2)c([N+](=O)[O-])c1 254383254 ANSRACCRAIQCOC-MRXNPFEDSA-N 387.367 4.873 30 30 GJEC COc1ccc(C(=O)C[n+]2ccccc2)cc1CSc1ccc(Cl)cc1 3126487 AAUJBQTWSXBNRI-UHFFFAOYSA-N 384.908 4.811 30 30 GJEC COc1ccc2nc(/N=N/c3ccc(N(CCO)CCC#N)cc3C)sc2c1 111890890 RBHMUFXLBCEVRD-WCWDXBQESA-N 395.488 4.741 30 30 GJEC Cc1cc(C)c2c(=O)c(C=NNC(=N)SCC=Cc3ccccc3)coc2c1 2265279778 RRGFRMAGFDVDNM-UHFFFAOYSA-N 391.496 4.715 30 30 GJEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2cccs2)s1 1032096 IKEBCZZKZYEQBX-IBGZPJMESA-N 385.510 4.618 30 30 GJEC CN(C)C=NC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1 254822767 XLRQAVRXBRIRBU-UHFFFAOYSA-N 383.420 4.774 30 30 GJEC O=C(Nc1ccccc1)ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 254468110 VDHSTQYYHUDJEI-HNNXBMFYSA-N 398.375 4.765 30 30 GJEC N/C(=N\OC(=O)c1ccc(-c2cccs2)s1)c1ccc(C(F)(F)F)cc1 4389915 NLGUGJFMARHWAY-UHFFFAOYSA-N 396.415 4.973 30 30 GJEC CN(C)C=NC(=S)[C@@H](c1ccccc1)c1ncc(C(F)(F)F)cc1Cl 2265279455 HNKXEUPWGWKMFS-AWEZNQCLSA-N 385.842 4.803 30 30 GJEC COc1ccc(N=Cc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1OC 254482804 DVIYCUSRMOBUGF-UHFFFAOYSA-N 375.424 4.982 30 30 GJEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1sc2ccccc2c1C 4302590 ACYWYSCCITYYJH-HXUWFJFHSA-N 395.524 4.987 30 30 GJEC O=C(ON=Cc1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccccc1 254438490 WJLZCZVDNAEKRW-UHFFFAOYSA-N 380.331 4.717 30 30 GJEC O=[N+]([O-])c1cccc(-c2ccc(/C=N/N=C(/S)Nc3cccc(F)c3)o2)c1 13658779 VMWLGSDCUSJQTK-RGVLZGJSSA-N 384.392 4.726 30 30 GJEC CCOC(=O)c1sc(N/N=C/c2cccs2)c2c1CC(C)(C)CC2=O 4351172 WHOFBOBPWSRIPI-VXLYETTFSA-N 376.503 4.587 30 30 GJEC CON=CC(=Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)cc1F 2265276365 CQTAXNRRGCZKBA-UHFFFAOYSA-N 385.197 4.926 30 30 GJEC C[C@@H]1CCc2c(sc(NC(=O)CSc3nc4ccccc4o3)c2C#N)C1 4334918 GNHGERZVTLLYOC-LLVKDONJSA-N 383.498 4.617 30 30 GJEC CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 1857524158 YZRXTIGAQRIAEX-XMMPIXPASA-N 377.532 4.798 30 30 GJEC O=C(NC(OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1 3138654 CPHPCFOAQXGDJZ-UHFFFAOYSA-N 395.274 4.593 30 30 GJEC O=C(C=Cc1ccccc1)Oc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)cc1 2265259427 NJRLSEMUTSTBAJ-UHFFFAOYSA-N 398.414 4.930 30 30 GJEC CCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)O 111385429 VGVRWTPKKMTCFK-UHFFFAOYSA-N 377.591 4.814 30 30 GJEC CN(C)C=C(Sc1ccccc1)C(=O)C(=CN(C)C)Sc1ccccc1 2265279158 UUDWLRDOQNBPJD-UHFFFAOYSA-N 384.570 4.946 30 30 GJEC Cc1cccc(-c2noc(NC(=O)O/N=C/c3c(Cl)cccc3Cl)n2)c1 1047260 WISSILXXEJHAQP-AWQFTUOYSA-N 391.214 4.934 30 30 GJEC CC(C)(C)OC(=O)N1CCC(C23CC(B4OC(C)(C)C(C)(C)O4)(C2)C3)CC1 2265364058 XXULTEGEWQRKSK-UHFFFAOYSA-N 377.334 4.650 30 30 GJEC O=[N+]([O-])c1ccc([C@H]2CCCCC2=NOCc2ccc(F)cc2)c([N+](=O)[O-])c1 254868981 YVLYOZLSBBAAJJ-MRXNPFEDSA-N 387.367 4.873 30 30 GJEC Clc1ccc(/C=N/Nc2cc(-c3ccccc3)nc3ncnn23)c(Cl)c1 4334691 MNNPRGNOTCKGQX-LSHDLFTRSA-N 383.242 4.544 30 30 GJEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)/C(=C(/O)C(F)(F)F)C[C@@]43C)[C@@H]1CC[C@H]2O 118912657 BWGNYJIVUBXYQL-AJESWVCWSA-N 384.438 4.864 30 30 GJEC C=CC=NN=C1c2ccccc2C(=O)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1 256243257 DZDKTKPIBKYPSR-HSZRJFAPSA-N 392.458 4.861 30 30 GJEC COc1cc(N=[N+]=[N-])c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 33753641 CKKHIIXHAWWTNP-UHFFFAOYSA-N 399.882 4.685 30 30 GJEC N=C(NN=Cc1cccc(OC(F)(F)F)c1)SCC=Cc1ccccc1 2265279771 PJMBOWACXCOSSO-UHFFFAOYSA-N 379.407 4.890 30 30 GJEC C=C1S/C(=N\c2cccc(OC)c2)N(C(=O)c2ccc([N+](=O)[O-])cc2)C1(C)C 1024851 NTINJAOPULKRPS-VZCXRCSSSA-N 397.456 4.772 30 30 GJEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1OCC(=O)c1ccccc1 1043484 IURQWKDIDIXWNF-UHFFFAOYSA-N 388.370 4.962 30 30 GJEC CC(C)(C)c1ccc(C(=O)O/N=C(\N)CSc2ccc(Cl)cc2)cc1 4394422 JPOKYUZIAMHZOO-UHFFFAOYSA-N 376.909 4.859 30 30 GJEC COC1=CC(=O)C=C(CCCCCCCCCCCC/C=C/C(=O)O)C1=O 100141541 VTVZLKHPUZPNMW-FYWRMAATSA-N 376.493 4.917 30 30 GJEC COC(=O)/C=C1\S/C(=N\c2ccc(C)c(C)c2)N(c2ccc(C)c(C)c2)C1=O 1040692 CEEXSXGQANKVCP-WXUMLGSOSA-N 394.496 4.745 30 30 GJEC CN(C)C=NC(=O)c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1 2265278789 IRBMWPNOSORTDZ-UHFFFAOYSA-N 387.814 4.635 30 30 GJEC C#CCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 143413614 ODPQAOWGUOTVPW-QFIPXVFZSA-N 391.467 4.562 30 30 GJEC Cc1cccc(C)c1NC(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21 254384447 VYCRUHSYKOUCHZ-UHFFFAOYSA-N 385.423 4.935 30 30 GJEC O=C1CS/C(=N\N=C\c2ccccc2)N1c1cc(C(F)(F)F)ccc1Cl 1044741 LGYKIDVGYUWSPS-OUQQIQQCSA-N 397.809 4.829 30 30 GJEC COc1ccc(N=C2SCCN2C(=S)Nc2cccc(Cl)c2)cc1 263627676 HUAQWRLQUFWXDG-UHFFFAOYSA-N 377.922 4.782 30 30 GJEC CC(C)(C)C(=O)O/N=C(\N)c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 4392523 FGWIZLLYQMLBQJ-UHFFFAOYSA-N 395.286 4.782 30 30 GJEC Cc1c(NN=C2C(=O)CC(C)(C)CC2=O)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C 3162316 OQBLXTFMRYRINM-UHFFFAOYSA-N 399.491 4.588 30 30 GJEC COc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13658917 MIEZZZDBFDFUPP-ZVBGSRNCSA-N 387.814 4.688 30 30 GJEC CN(C)c1ccccc1C1=C[C@](C)(C=O)SC(c2ccccc2N(C)C)=C1 96326974 UPNYVFIWDPXHFD-HSZRJFAPSA-N 378.541 4.948 30 30 GJEC C#CCCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 686691153 ODPQAOWGUOTVPW-JOCHJYFZSA-N 391.467 4.562 30 30 GJEC C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@@H](C)C3 4334466 QHXMNIYIFYHAIM-CQSZACIVSA-N 382.554 4.909 30 30 GJEC Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc(C(=O)/C=C/N(C)C)c1O 1043174 CQUBZQSFROZFNB-CMDGGOBGSA-N 380.271 4.844 30 30 GJEC COc1ccc([C@@H]2C[C@@H]2C(=NOC(=O)c2ccc(C)cc2)c2ccccn2)cc1 263629169 ZFHOIJKCYHCWHT-SFTDATJTSA-N 386.451 4.763 30 30 GJEC C/C(=N\NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O 1048539 MIFRQPHKVUWWQR-LSFURLLWSA-N 387.814 4.775 30 30 GJEC O=C1Nc2ccccc2/C1=N/N=c1/[nH]c(-c2ccc(-c3ccccc3)cc2)cs1 13465522 PMVVPLDTDILEGK-UHFFFAOYSA-N 396.475 4.667 30 30 GJEC CON=C(CSc1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl 602987057 FJMBJZJHKQHYTH-UHFFFAOYSA-N 384.284 4.923 30 30 GJEC C/C(=N\OCc1ccc(C(=O)N2CCCCC2)o1)c1cccc(C(F)(F)F)c1 12367235 WZFLJMXJTSMFQE-ZVHZXABRSA-N 394.393 4.865 30 30 GJEC O=[N+]([O-])c1ccc(CON=Cc2c(-c3ccccc3)nc3sccn23)cc1 254497459 DAOVJZSKYOATEG-UHFFFAOYSA-N 378.413 4.522 30 30 GJEC CSc1sc(C#N)c2c1/C(=N/OC(=O)c1ccccc1Cl)CCC2 13466133 JOILZHBPZBJQTP-DEDYPNTBSA-N 376.890 4.892 30 30 GJEC O=[N+]([O-])c1ccc([C@@H]2CCCCC2=NOCc2ccc(F)cc2)c([N+](=O)[O-])c1 254868979 YVLYOZLSBBAAJJ-INIZCTEOSA-N 387.367 4.873 30 30 GJEC O=[N+]([O-])c1ccc([C@@H]2CCCCC2=NOCc2cccc(F)c2)c([N+](=O)[O-])c1 254383253 ANSRACCRAIQCOC-INIZCTEOSA-N 387.367 4.873 30 30 GJEC O=C(ON=C1C(=O)N(c2ccccc2)c2ccccc21)c1cccc(Cl)c1 2265279495 WSZVJSNITHQBLY-UHFFFAOYSA-N 376.799 4.579 30 30 GJEC CON=C1C[C@@H](CC(C)C)Cc2nnc(-c3ccc(Br)cc3)cc21 1082839308 PLUOYEXHQCXQIK-ZDUSSCGKSA-N 388.309 4.865 30 30 GJEC C=CCOc1cccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c1 4371441 HQSWJOOJARGCEG-XDJHFCHBSA-N 381.522 4.695 30 30 GJEC C=CCNC(=S)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1Cl 4334944 FFQHLNUGJVSCNY-XLIONFOSSA-N 381.932 4.724 30 30 GJEC O=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)C(Cl)(Cl)Cl 1044660 LJLOKPUPQCELPK-UHFFFAOYSA-N 378.589 4.631 30 30 GJEC CCCCCCCN1C(=O)/C(=C/C=C2/Oc3ccccc3N2CC)OC1=S 111416551 MYVBWGAQWCPQTP-HJGWPUIUSA-N 386.517 4.745 30 30 GJEC Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1 2265279551 OUKGNBVQMXQZJO-UHFFFAOYSA-N 386.403 4.839 30 30 GJEC C/C(=N\OC(=O)c1ccccc1)c1csc(COc2ccc(Cl)cc2)n1 13469593 HXSBYRWQSMGNBI-LPYMAVHISA-N 386.860 4.957 30 30 GJEC COc1ccc([C@H](C=NOCc2cccc(C(F)(F)F)c2)C(C)=O)cc1OC 2265276169 FOZAKHHZHTWEJX-QGZVFWFLSA-N 395.377 4.598 30 30 GJEC CN(C)c1ccccc1C1=C[C@@](C)(C=O)SC(c2ccccc2N(C)C)=C1 96326975 UPNYVFIWDPXHFD-QHCPKHFHSA-N 378.541 4.948 30 30 GJEC C=CC=NN=C1c2ccccc2C(=O)[C@H]1C(=O)C(c1ccccc1)c1ccccc1 256243274 DZDKTKPIBKYPSR-QHCPKHFHSA-N 392.458 4.861 30 30 GJEC COc1cccc(/C=N/c2c(-c3ccccc3)c(C(F)(F)F)nn2C)c1OC 1043803 WPLGBBVZVIIJMQ-WYMPLXKRSA-N 389.377 4.874 30 30 GJEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)/C(=C(/O)C(F)(F)F)C[C@@]43C)[C@@H]1CC[C@@H]2O 118912656 BWGNYJIVUBXYQL-NPYAJDBPSA-N 384.438 4.864 30 30 GJEC COc1ccc([C@@H]2C[C@H]2C(=NOC(=O)c2ccc(C)cc2)c2ccccn2)cc1 263629166 ZFHOIJKCYHCWHT-LEWJYISDSA-N 386.451 4.763 30 30 GJEC N#CCCN(C1CCCCC1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 4323807 QZXTVXRGQQFDDU-UHFFFAOYSA-N 395.739 4.884 30 30 GJEC CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 4342832 IXJRGDQIXQWGST-QFIPXVFZSA-N 392.458 4.894 30 30 GJEC Cc1ccc(/C=N/N2C(=O)/C(=C/c3ccccc3Cl)N=C2c2ccccc2)o1 4693543 PKFKDQBJTWYYHL-IPAMUDLHSA-N 389.842 4.905 30 30 GJEC O=C(Sc1ccc(C(F)(F)F)cn1)c1cncc(C#Cc2ccccc2)c1 3129129 SMZUCELONHZTOO-UHFFFAOYSA-N 384.382 4.828 30 30 GJEC COc1ccc(CC2CCC(=NOC(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 1042076 JTIXCWMHGHKUCL-UHFFFAOYSA-N 382.416 4.549 30 30 GJEC C=CC[N+]1(CCOC(=O)Nc2ccccc2OCCCCC)CCCCC1 33865737 CFODEXODZMFWKL-UHFFFAOYSA-O 375.533 4.991 30 30 GJEC CCCCCCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1 103821883 GKFRQFYVSXXTFY-UHFFFAOYSA-N 380.529 4.701 30 30 GJEC CN(C)/C=N/c1nnc(Sc2nc3c(Cl)cc(Cl)cc3s2)s1 4300353 UHKQRVHKTCJLIX-PJQLUOCWSA-N 390.346 4.827 30 30 GJEC COc1ccc(-c2nc(COc3ccccc3Cl)nc(SC)c2C#N)cc1 1035807 ZBMZAUKJPVWRBQ-UHFFFAOYSA-N 397.887 4.978 30 30 GJEC COc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1ccc(Cl)cc1Cl)C2 1043588 LXTNAUJMJGKQQA-WUXMJOGZSA-N 379.239 4.842 30 30 GJEC CCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(C)=O 238790763 LOJIPEXFDIWSDR-UHFFFAOYSA-N 385.589 4.852 30 30 GJEC N#CCc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 1025144 MZSHFQNLTNJEDG-UHFFFAOYSA-N 375.664 4.514 30 30 GJEC N#C[C@@H](N)CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 263584453 UAXDITLACGLYCL-DEOSSOPVSA-N 392.506 4.507 30 30 GJEC CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4216192 CDZJOBWKHSYNMO-SCUQKFFVSA-N 398.465 4.627 30 30 GJEC biogenic,in-man C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@H](C)C3 4334467 QHXMNIYIFYHAIM-AWEZNQCLSA-N 382.554 4.909 30 30 GJEC O=C1/C(=C\C=C\c2ccccc2)S/C(=N/c2ccccc2)N1CN1CCCC1 83324524 GEOOMOSEIWRWJZ-OLBQUSLLSA-N 389.524 4.900 30 30 GJEC CCC(=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(=O)[C@@H]32)C1 118912692 QMGVWMRYBLAWKH-SSEGAKOLSA-N 386.532 4.655 30 30 GJEC N/C(=N\OC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccccc1 4389984 DZCNXBIISFNJIW-UHFFFAOYSA-N 390.386 4.911 30 30 GJEC CSc1sc(NC(=O)N2CCOCC2)c(-c2ccc(Cl)cc2)c1C#N 1037467 TZIOZFZKALJFNF-UHFFFAOYSA-N 393.921 4.526 30 30 GJEC C/C(=N/NC(=S)NC1CCCCC1)c1sc(-c2cccs2)nc1C 13469511 YXZIFDAOFJTDHI-NDENLUEZSA-N 378.592 4.701 30 30 GJEC O=[N+]([O-])c1ccc([C@@H]2CCCCC2=NOCc2ccccc2F)c([N+](=O)[O-])c1 5771223 WYFIEHAIWBRTDQ-HNNXBMFYSA-N 387.367 4.873 30 30 GJEC