smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)(C)c1cc(NS(=O)(=O)c2ccc(C#N)cc2)no1 155143 IJQCUWOLVFXDNL-UHFFFAOYSA-N 305.359 2.645 30 30 DFEC CC(C)NC(=O)O/N=C(\N)COc1ccc(C(C)(C)C)cc1 4392942 KLLGDCBCZWCGEX-UHFFFAOYSA-N 307.394 2.770 30 30 DFEC C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(O)cc12 4215479 VJFMSYZSFUWQPZ-WXPXUSHHSA-N 310.397 2.870 30 30 DFEC in-vitro C=CCONC(=O)c1ccc2nc(-c3ccccc3O)[nH]c2c1 1857797507 RGROIKJLROTDCR-UHFFFAOYSA-N 309.325 2.783 30 30 DFEC O=[N+]([O-])c1ccc(S(=O)(=O)OCCc2cccs2)cc1 202809963 LCUYREWDYNFWJJ-UHFFFAOYSA-N 313.356 2.604 30 30 DFEC N/C(=N\OC(=O)c1ccc(Cl)cc1)[C@@H]1CSCCS1 4324047 DJPRQMIFEXKNBI-JTQLQIEISA-N 316.835 2.618 30 30 DFEC COC(=O)c1noc(C)c1/C(C)=N/OC(=O)Nc1ccccc1 122838 MSCRVDPRAFHJCO-RQZCQDPDSA-N 317.301 2.742 30 30 DFEC C=CCSc1nnnn1-c1ccc(OC(=O)C=C(C)C)cc1 2144569 FCYAIHNIGDUGKH-UHFFFAOYSA-N 316.386 2.812 30 30 DFEC C=CCOc1cc(C(=O)O)ccc1I 236461544 VFRKWNDFFPDPBZ-UHFFFAOYSA-N 304.083 2.554 30 30 DFEC CCOC(=O)c1cc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2)on1 4394632 RWOPZGVMZSWBGQ-OQLLNIDSSA-N 318.289 2.596 30 30 DFEC O=S1(=O)CCC(=NNc2ccc(F)cc2)c2ccsc21 261181406 WECHKYFJUXKXTD-UHFFFAOYSA-N 310.375 2.881 30 30 DFEC C[C@]12CC[C@H]3[C@@H]([C@@H]4O[C@@H]4[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2O 2265352036 ZHERNZILEBMHKG-BOXPXPNDSA-N 306.446 2.738 30 30 DFEC COCCCNC(=S)N/N=C/c1ccc(Cl)c(Cl)c1 3131677 FXGLVBUUVMGJLT-LZYBPNLTSA-N 320.245 2.828 30 30 DFEC CC1(C)OB(c2cnc([Si](C)(C)C(C)(C)C)o2)OC1(C)C 396169581 RQXIHSVDFJXBLV-UHFFFAOYSA-N 309.291 2.689 30 30 DFEC CCOC(=O)[C@@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 202237594 VYSXNHNLBWPXCZ-LBPRGKRZSA-N 304.195 2.652 30 30 DFEC CC1=CC(=O)C(CCCCCC2=CC(=O)C(C)=CC2=O)=CC1=O 95722610 BANPCENQUBNDKM-UHFFFAOYSA-N 312.365 2.986 30 30 DFEC CC(C)(C)c1ccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)cc1 94684 CNBWSRLHVYFLTR-UHFFFAOYSA-N 303.387 2.649 30 30 DFEC COC(=O)c1ccc(N=Cc2ccc(OC)cc2O)cc1OC 254866955 YREZMSYPENAHGR-UHFFFAOYSA-N 315.325 2.947 30 30 DFEC COc1c(C(=O)O/N=C(\N)c2cccs2)csc1Cl 4344639 VKZHRRODXCIMAG-UHFFFAOYSA-N 316.791 2.949 30 30 DFEC CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H](c2ccc(C#N)cc2)C1 199483875 FXCGBFMJOLRFEI-KBPBESRZSA-N 316.357 2.593 30 30 DFEC N/C(=N\OC(=O)Nc1cccc(C(F)(F)F)c1)c1ccno1 13657210 QRQZMWWYKROQBL-UHFFFAOYSA-N 314.223 2.562 30 30 DFEC C[C@]12CC[C@H]3[C@@H]([C@@H]4O[C@@H]4[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 2265352043 ZHERNZILEBMHKG-XSONLYIZSA-N 306.446 2.738 30 30 DFEC CC(C)CCOC(=O)[C@H](S)[C@H](S)C(=O)OCCC(C)C 33902559 ITUICHRWDPEIOY-TXEJJXNPSA-N 322.492 2.762 30 30 DFEC CN(C)C=NC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1 254443835 BTOLCFPRNLVWEB-UHFFFAOYSA-N 303.749 2.629 30 30 DFEC N/C(COc1ccc(Cl)cc1)=N/OC(=O)c1ccsc1 4709740 WMFVLVGWJBAIBV-UHFFFAOYSA-N 310.762 2.910 30 30 DFEC CNc1ccc(/N=C2\C=C(C)C(=O)C=C2NC(N)=O)cc1Cl 100384850 WGLVXBPQHZHCAS-XDHOZWIPSA-N 318.764 2.535 30 30 DFEC NC(=O)[C@]1(c2ccc(Cl)cc2Cl)OC1(Cl)Cl 2014859 KICUGLVMRAJYPD-QMMMGPOBSA-N 300.956 2.836 30 30 DFEC N#Cc1c2c(c3nncn3c1Cl)CN(Cc1ccccc1)CC2 328578213 DKENVSHNKFNIDD-UHFFFAOYSA-N 323.787 2.813 30 30 DFEC CCOC(=O)C(=O)/C(=C/N(C)C)Sc1ccc(Cl)cc1 33365479 SIUDMYJLUMETHZ-XFXZXTDPSA-N 313.806 2.967 30 30 DFEC C#CCOC[C@@H]1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1 3615502 GLUQRKYHTNMGOQ-JTQLQIEISA-N 300.141 2.968 30 30 DFEC Cc1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)c(F)c1 725328005 FTLTYHNCCMRVSM-UHFFFAOYSA-N 316.185 2.678 30 30 DFEC C[C@@H](C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O 15683 OLZHFFKRBCZHHT-JTQLQIEISA-N 304.277 2.721 30 30 DFEC CC(C)C[C@@](C)(C#C[C@@](C)(CC(C)C)OCCO)OCCO 21982796 JIMHRFRMUJZRFD-HDICACEKSA-N 314.466 2.617 30 30 DFEC biogenic CCCCCCC/C=C/C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 113489703 MITAQTMTDSXVQD-RUMSDORHSA-O 314.446 2.996 30 30 DFEC CCOC(=O)c1c(C)n[nH]c1N/N=C(\C)c1ccc(F)cc1 4337448 OQBBEOBWMBIXOO-RQZCQDPDSA-N 304.325 2.870 30 30 DFEC c1ccc(OC[C@@H]2CO2)c(Cc2ccccc2OC[C@H]2CO2)c1 1850387 FIJSKXFJFGTBRV-CALCHBBNSA-N 312.365 2.833 30 30 DFEC CC1(C)[C@H]2CC[C@](C)(OB(O)c3cc4c(C#N)cccc4[nH]3)[C@H]1C2 584657621 ZATMVADINSVSLV-AXHNFQJDSA-N 322.217 2.958 30 30 DFEC CC(=O)ON=Cc1cccn1-c1nccc(-c2cccs2)n1 4088775 GZBLHYXWPULECW-UHFFFAOYSA-N 312.354 2.893 30 30 DFEC COc1cc(C(=O)Oc2ccc(C#N)cc2)cc(OC)c1OC 73387 SZHWDUQFQVWKRK-UHFFFAOYSA-N 313.309 2.803 30 30 DFEC CC(CCS(=O)(=O)c1ccccc1)=NOCC=CCl 2265276459 AUUPXRHVJHUQRF-UHFFFAOYSA-N 301.795 2.995 30 30 DFEC Oc1ccccc1C=Nn1c(S)nnc1-c1cccs1 254396063 HKQRZWKDKZSSOF-UHFFFAOYSA-N 302.384 2.883 30 30 DFEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O 5764327 YMCWOAZGWMZGQT-FPNLOETNSA-N 304.430 2.850 30 30 DFEC biogenic,in-vitro COc1ccc(-c2nn(C)c3c2C(=NO)C[C@H](C)C3)cc1OC 1082839048 UEWJFCSNOODCHT-JTQLQIEISA-N 315.373 2.865 30 30 DFEC CCOC(=O)/C(=N/Nc1cc(Cl)cc(Cl)c1)C(C)=O 94964 TUZLZXSFHYRMAH-LFIBNONCSA-N 303.145 2.913 30 30 DFEC COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1Cl 252596503 CJEOFNKTHCPJNX-UHFFFAOYSA-N 324.789 2.661 30 30 DFEC CC(=O)/C(=C\Nc1ccccc1)c1nnnn1-c1ccccc1 4347833 LCCUBTZTBWDVAQ-FOWTUZBSSA-N 305.341 2.704 30 30 DFEC N#CCCN(CN1C(=O)c2ccccc2C1=O)C1CCCCC1 20230652 IIYBWSNCMPPNSD-UHFFFAOYSA-N 311.385 2.788 30 30 DFEC C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccnc1 4322042 VVKPAPVCAGGPPH-OQLLNIDSSA-N 301.262 2.734 30 30 DFEC COCCCNC(=O)c1ccc(/N=C/c2ccccc2O)cc1 4382390 BOZLJFYGPAGOHZ-DEDYPNTBSA-N 312.369 2.909 30 30 DFEC CN(C)C=Nc1ncn(-c2ncc(C(F)(F)F)cc2Cl)n1 725273999 IKXKJIHLPZXBCM-UHFFFAOYSA-N 318.690 2.556 30 30 DFEC COC(=O)c1c(C)[nH]c(C)c1/C=N/OC(=O)c1cccs1 114353 RHVOGNLGHYRNJK-VIZOYTHASA-N 306.343 2.671 30 30 DFEC C[C@@H](CO)C1=C(O)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C 100091468 LGZFJHSOBYVDLA-JTQLQIEISA-N 314.381 2.963 30 30 DFEC CCc1ccc(CCOS(=O)(=O)c2ccc(C)cc2)nc1 65740998 XOKOJAMQAAPMRF-UHFFFAOYSA-N 305.399 2.900 30 30 DFEC in-vitro N#Cc1nc(O)n(-c2ccccc2)c(=N)c1N=Cc1ccsc1 254555901 QTLMDZSINGFIPF-UHFFFAOYSA-N 321.365 2.741 30 30 DFEC O=C(C(Br)=CNCc1cccnc1)C(F)(F)F 2265279500 XXXKZBBJCZKVHO-UHFFFAOYSA-N 309.085 2.539 30 30 DFEC N#Cc1c(-c2cccs2)nn(-c2ccc([N+](=O)[O-])cc2)c1N 159275 KQJSVGKLHZHEMK-UHFFFAOYSA-N 311.326 2.963 30 30 DFEC Cc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 2037809 QXTKWWMLNUQOLB-UHFFFAOYSA-N 307.327 2.809 30 30 DFEC COc1ccc(NC(=O)NCC#Cc2ccccc2)cc1OC 1188819742 PZOBZJVLCURRGG-UHFFFAOYSA-N 310.353 2.877 30 30 DFEC N#Cc1ccc(C(N2CCSCC2)N2CCSCC2)cc1 19324563 UOGQCDQUFBTENS-UHFFFAOYSA-N 319.499 2.654 30 30 DFEC CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB(c3ccccc3[N+](=O)[O-])O[C@]21C 504028160 DDZVMPYQEQZVMM-FDKDBAQKSA-N 301.151 2.530 30 30 DFEC CSc1nc(N2CCOCC2)nc(-c2ccccc2)c1C#N 95272 PQARGBXKWSCLOH-UHFFFAOYSA-N 312.398 2.574 30 30 DFEC CC1(C)OB(c2cnn(Cc3c(F)cccc3F)c2)OC1(C)C 223839301 YEPGCNOXNYVJFM-UHFFFAOYSA-N 320.148 2.509 30 30 DFEC CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O 59731846 HWNOUKMTAAQVNH-AWEZNQCLSA-N 300.443 2.826 30 30 DFEC C[C@]12C[C@@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2265352032 YQDZGFAYWGWSJK-JUKXBMAYSA-N 304.430 2.850 30 30 DFEC C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H]5O[C@@H]5C[C@@]34C)[C@H]1CC[C@@H]2O 2265351786 RYCBXRNRCQTOAZ-XCIMSSLPSA-N 306.446 2.882 30 30 DFEC N#C[C@H](C(=O)N1CCCC1)C(=S)Nc1ccccc1Cl 143800 REVRPZSFVSZKFQ-JTQLQIEISA-N 307.806 2.841 30 30 DFEC C#CCOC[C@H]1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1 3615501 GLUQRKYHTNMGOQ-SNVBAGLBSA-N 300.141 2.968 30 30 DFEC C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 306122766 YQDZGFAYWGWSJK-LYPURALISA-N 304.430 2.850 30 30 DFEC N#CCCN(Cc1cccnc1)C(=S)N[C@H]1C[C@H]2C=C[C@H]1C2 100242516 AONWKZLKWQYGAS-BPUTZDHNSA-N 312.442 2.636 30 30 DFEC Cc1ccc(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cn2)cc1 8536208 JDBFIVBYRGNWOL-UHFFFAOYSA-N 323.274 2.886 30 30 DFEC Cc1ccc(-n2nnnc2/C=C/Nc2ccccc2C#N)cc1 100222666 PKJKVRJCCQRWGQ-ZHACJKMWSA-N 302.341 2.925 30 30 DFEC N#Cc1cccc(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)c1 100187 CLBRXUVZBLEKSS-OAHLLOKOSA-N 323.377 2.565 30 30 DFEC Oc1cccc(/C=N/CCNc2nccc(C(F)(F)F)n2)c1 3467506 PUAYYJQCWJIBPR-GIJQJNRQSA-N 310.279 2.732 30 30 DFEC N#Cc1cccc(N2C(=O)C[C@H](Sc3ccccc3N)C2=O)c1 100394726 CLBRXUVZBLEKSS-HNNXBMFYSA-N 323.377 2.565 30 30 DFEC C/C(=N\NC(=S)NC(C)(C)C)c1cc(F)cc(F)c1O 4300053 LNXOUMUIRMAHEG-REZTVBANSA-N 301.362 2.657 30 30 DFEC COc1ccc(C=Nn2c(-c3ccncc3)n[nH]c2=S)cc1 254710079 GNKGTSWMLPJLDM-UHFFFAOYSA-N 311.370 2.893 30 30 DFEC Cc1cc(C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)no1 15924110 NSTWPGVMXNZWJY-UHFFFAOYSA-N 301.346 2.758 30 30 DFEC CC(C)Oc1nc(N)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N 20421416 RGQGMYJJQJJIRD-UHFFFAOYSA-N 322.324 2.590 30 30 DFEC CCOc1ccc(/C=N/NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)cc1 100242292 ZSJAPTMTLGZVLC-DCAZOQSGSA-N 315.442 2.848 30 30 DFEC N#C[C@@H](C(=O)N1CCCC1)C(=S)Nc1ccccc1Cl 143798 REVRPZSFVSZKFQ-SNVBAGLBSA-N 307.806 2.841 30 30 DFEC CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB(c3ccccc3[N+](=O)[O-])O[C@@]12C 504028162 DDZVMPYQEQZVMM-MRFFXNKRSA-N 301.151 2.530 30 30 DFEC CC(=O)O[C@H]1C=C(CC=CCCCC(=O)OC(C)C)C(=O)C1 2265384419 RDSSRNWAHMHCGH-HNNXBMFYSA-N 308.374 2.886 30 30 DFEC CN(C)C=CC(=CC(=O)C(F)(F)F)Nc1ccccc1O 2265276338 XPAQFSQEBYBBHR-UHFFFAOYSA-N 300.280 2.895 30 30 DFEC N#CCCN(C[C@@H]1CCCO1)C(=S)Nc1ccc(F)cc1 3185820 SMUSAKIJJYIUTM-AWEZNQCLSA-N 307.394 2.917 30 30 DFEC COc1cc(/C=N/NC(=S)Nc2cccc(F)c2)ccc1O 89746 ZZKLZXDLRNMQEO-RQZCQDPDSA-N 319.361 2.860 30 30 DFEC C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC(=O)[C@H]2O 2265351382 GRAJURNOTRFHKZ-LNVDIRFFSA-N 300.398 2.834 30 30 DFEC N#C/C(=N\Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1 95405 JTHGAHDYZZOFFB-NBVRZTHBSA-N 303.318 2.549 30 30 DFEC Cc1ccc(N/N=C(\C#N)S(=O)(=O)c2ccsc2)cc1 109392 MLOOZXFMACMXNP-DTQAZKPQSA-N 305.384 2.779 30 30 DFEC N#CCCN(Cc1ccccc1)S(=O)(=O)c1cccs1 4325321 AGOUURSYTSEYKJ-UHFFFAOYSA-N 306.412 2.853 30 30 DFEC COC(=O)c1c(C)[nH]c(C)c1/C=N/OC(=O)c1ccccc1 114343 DSNJTCXODHZUOT-RQZCQDPDSA-N 300.314 2.609 30 30 DFEC CN(C)C=NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1 254814150 AHXYDZHBGZSSRS-UHFFFAOYSA-N 303.749 2.629 30 30 DFEC N#CCCN(Cc1cccnc1)C(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2 100242513 AONWKZLKWQYGAS-CWRNSKLLSA-N 312.442 2.636 30 30 DFEC C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 71974133 DFFWENNZWHOWSC-LXKHFVGGSA-N 304.430 2.850 30 30 DFEC C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H]5O[C@@H]5C[C@]34C)[C@H]1CC[C@@H]2O 2265351785 RYCBXRNRCQTOAZ-VZMHANNPSA-N 306.446 2.882 30 30 DFEC CCOC(=O)c1sc2nccc(OC)c2c1N=CN(C)C 254301445 MFSVYDYRFRBRLC-UHFFFAOYSA-N 307.375 2.703 30 30 DFEC O=C1NN=C[C@H]1CCC/N=C/c1cc(Cl)cc(Cl)c1O 100241913 QWAVLXQSJRZFHH-NGZXACEBSA-N 314.172 2.630 30 30 DFEC Cc1ccc(S(=O)(=O)NN=Cc2ccccc2Cl)cc1 254096022 JNNYWTAJBSBBAQ-UHFFFAOYSA-N 308.790 2.961 30 30 DFEC COc1ccc(CCOS(=O)(=O)c2ccc(OC)cc2)cc1 213560675 NQWMSRBDGJKQIM-UHFFFAOYSA-N 322.382 2.652 30 30 DFEC CN(C)c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1C#N 12369310 BHXXWPGDEOGEOM-WJDWOHSUSA-N 317.348 2.969 30 30 DFEC COC(=O)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21 1536783 PEJZAKFAABRDEN-UHFFFAOYSA-N 307.305 2.692 30 30 DFEC in-vivo CCOC(=O)c1cn2nc(Oc3ccc(C#N)cc3)ccc2n1 158100 LLMMIOUQKYKLSI-UHFFFAOYSA-N 308.297 2.570 30 30 DFEC COc1cc(/C=N/NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)ccc1C 100242613 HAUWPSVYGMGJMG-CFODILMOSA-N 315.442 2.766 30 30 DFEC CN(C)/C=N/c1c(C#N)nnn1-c1cc(Cl)cc(Cl)c1 100403304 IYWWOZCVWQNSTQ-FRKPEAEDSA-N 309.160 2.667 30 30 DFEC CSc1nc(/N=C/N(C)C)n2nc(-c3ccccc3)cc2n1 4344784 GREFPIULCSEALU-MHWRWJLKSA-N 312.402 2.735 30 30 DFEC Cc1nc([N+](=O)[O-])c(SCC#N)n1Cc1ccc(F)cc1 13209702 DGXCSLWXSPNDIJ-UHFFFAOYSA-N 306.322 2.903 30 30 DFEC CCOC(=O)CSc1sc(C(=O)OCC)c(C)c1C#N 125620 LGIRSNIOLVHWBL-UHFFFAOYSA-N 313.400 2.760 30 30 DFEC Cn1ncc(NC(=O)O/N=C/c2ccccc2)c1-n1cccc1 3179892 QFNRWGGNIIRDSO-WOJGMQOQSA-N 309.329 2.793 30 30 DFEC Cc1ccc(S(=O)(=O)NN=C2CCCc3occc32)cc1 254505759 RMHKSKGOOKEXJN-UHFFFAOYSA-N 304.371 2.607 30 30 DFEC O=C(O/N=C/c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1 163064 VSQHNQAPDAGXCD-LZYBPNLTSA-N 314.253 2.514 30 30 DFEC C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H]5O[C@@H]5C[C@]34C)[C@@H]1CC[C@@H]2O 2265351781 RYCBXRNRCQTOAZ-GGKNJYOYSA-N 306.446 2.882 30 30 DFEC O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(-n2cncn2)cc1 2265271987 WEEHJCFXPYDQJO-UHFFFAOYSA-N 319.320 2.892 30 30 DFEC Cc1ccc(NC(=S)[C@@H](C#N)C(=O)N2CCCC2)c(C)c1 143827 BGFSBVZAGBHONE-CYBMUJFWSA-N 301.415 2.805 30 30 DFEC CON=Cc1ccnn1-c1ncc(C(F)(F)F)cc1Cl 254741164 USGMUUDDFSVRRO-UHFFFAOYSA-N 304.659 2.920 30 30 DFEC COC(=O)C=CC1=C(N)c2ccccc2[C@]1(C#N)c1ccccc1 2265271901 CHNPGWFSNSASCS-FQEVSTJZSA-N 316.360 2.909 30 30 DFEC O=C1C(=O)c2ccccc2C(Br)=C1Br 44545828 RREGUUQEPVMPDL-UHFFFAOYSA-N 315.948 2.910 30 30 DFEC N#Cc1c(O)nc(N/N=C/c2ccco2)nc1-c1ccccc1 4301082 SUPAWAQCFHJVAP-VCHYOVAHSA-N 305.297 2.760 30 30 DFEC Cc1nc(/C(N)=N/OC(=O)c2c(F)cccc2Cl)cs1 4394479 ZPVKNAFQDYXPDJ-UHFFFAOYSA-N 313.741 2.721 30 30 DFEC CN/C(C)=C(/C(=O)OC)C(=O)c1ccc(C(F)(F)F)cc1 100377365 RAFSTDVDSMGOOM-DHZHZOJOSA-N 301.264 2.555 30 30 DFEC CN(C)/C=N/c1nnc(SCc2ccc([N+](=O)[O-])cc2)s1 4400998 RTFYVGYUVZYPDW-MDWZMJQESA-N 323.403 2.960 30 30 DFEC CC1(C)OB(c2cccc(OCC(F)(F)F)c2)OC1(C)C 196236305 PYNYSUPBDKBNOM-UHFFFAOYSA-N 302.101 2.927 30 30 DFEC C#C[C@]1(O)CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21C 1070085449 GFUSEGGPVQNTTK-SBPZTXDOSA-N 312.409 2.672 30 30 DFEC COCCCNC(=S)N/N=C/c1ccc2ccccc2c1 13656691 AOUMYHLJKLXDAP-LDADJPATSA-N 301.415 2.674 30 30 DFEC CC1(C)OB(c2ccc(-c3nc(N)cs3)c(F)c2)OC1(C)C 230547290 ZHRMEXBKMWAJOQ-UHFFFAOYSA-N 320.198 2.831 30 30 DFEC CC(C)(C)OC(=O)Nc1ccnc(B2OC(C)(C)C(C)(C)O2)c1 206159979 LJDNYSZBCHDTSJ-UHFFFAOYSA-N 320.198 2.728 30 30 DFEC CC1(C)OB(c2sc(Cl)nc2Br)OC1(C)C 306495746 VXPPVBJXTBNOQC-UHFFFAOYSA-N 324.436 2.858 30 30 DFEC CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@@H](c2ccc(C#N)cc2)C1 199483846 FXCGBFMJOLRFEI-ZIAGYGMSSA-N 316.357 2.593 30 30 DFEC O=C1NN=C[C@@H]1CCC/N=C/c1cc(Cl)cc(Cl)c1O 100241916 QWAVLXQSJRZFHH-IYRRMDOYSA-N 314.172 2.630 30 30 DFEC COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F 203628309 MPSGQKZFOMZHDM-UHFFFAOYSA-N 318.100 2.893 30 30 DFEC in-vitro O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccccc1 42851443 PNTORJXTFRBTDZ-UHFFFAOYSA-N 308.289 2.782 30 30 DFEC Cc1nc2c(sc(=S)n2C)c(=O)n1/N=C/c1ccccc1 158810 UHNAPVUSATYUEI-OVCLIPMQSA-N 316.411 2.717 30 30 DFEC CCCCOC(=O)CNC(=O)n1c(N=[N+]=[N-])nc2ccccc21 33650050 APKWSFXQFSKMEP-UHFFFAOYSA-N 316.321 2.879 30 30 DFEC CN(/N=C/c1ccc(Cl)cc1)c1cnn(C)c(=O)c1Cl 4300525 NMBOAECPBUMVEH-FRKPEAEDSA-N 311.172 2.557 30 30 DFEC c1ccc(OC[C@H]2CO2)c(Cc2ccccc2OC[C@H]2CO2)c1 1850385 FIJSKXFJFGTBRV-IAGOWNOFSA-N 312.365 2.833 30 30 DFEC CCOC(=O)[C@@H](C#N)C1(C)CCN(C(=O)OC(C)(C)C)CC1 140157511 LVNPCKNJAKRMKN-GFCCVEGCSA-N 310.394 2.726 30 30 DFEC COc1ccccc1C=NOC(=O)c1cccc([N+](=O)[O-])c1 254837699 MYZSOEDFOBHJNO-UHFFFAOYSA-N 300.270 2.794 30 30 DFEC CC1(C)OB(c2cc(C#N)ccc2Br)OC1(C)C 218339065 NZFROIWRZNAQLI-UHFFFAOYSA-N 307.984 2.620 30 30 DFEC O=C1CCSC2=C1CS(=O)(=O)c1ccc(Cl)cc12 108139 SBULGDKLPAUXRJ-UHFFFAOYSA-N 300.788 2.544 30 30 DFEC COc1ccccc1CC(=O)O/N=C/c1ccc2c(c1)OCO2 163080 VLMALXGGINSYDR-VCHYOVAHSA-N 313.309 2.544 30 30 DFEC CCOC(=O)c1c(C)nsc1NN=C(C#N)C(=O)C(C)(C)C 252428599 PWLNPXMNGCRRRT-UHFFFAOYSA-N 322.390 2.535 30 30 DFEC CCOC(=O)c1c(C)n[nH]c1/N=C/c1ccccc1[N+](=O)[O-] 164163 PTNRTGQUBLITCV-OVCLIPMQSA-N 302.290 2.554 30 30 DFEC CN(O)C=NC(=S)Nc1ncc(C(F)(F)F)cc1Cl 256000065 RSJYUKPRXLIJDX-UHFFFAOYSA-N 312.704 2.800 30 30 DFEC C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)C(=O)CC[C@@H]12 6067460 ZHWCPUFUYVTHSO-KCZNZURUSA-N 300.398 2.834 30 30 DFEC biogenic C/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)cc(F)c1O 18206008 AMAGDRKSRLIMBF-QGMBQPNBSA-N 315.389 2.905 30 30 DFEC Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(F)c(Cl)c1 141411 IJCSXVFYCPNVEN-VOTSOKGWSA-N 308.744 2.626 30 30 DFEC N/C(=N\OC(=O)c1ccccc1)c1ccc(-c2csnn2)cc1 4389502 RVHHYZAPJVEQGY-UHFFFAOYSA-N 324.365 2.682 30 30 DFEC CC1(C)CC(=O)C2(CNC3=C(C2)C(=O)CC(C)(C)C3)C(=O)C1 97079 OTTLBQAYFGWQOX-UHFFFAOYSA-N 303.402 2.568 30 30 DFEC Cc1cc(C)n(C(=CN(C)C)C(=O)c2cccc([N+](=O)[O-])c2)n1 2265279479 OREOIQFVTZZEMH-UHFFFAOYSA-N 314.345 2.651 30 30 DFEC COc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)F)c1OC 2265383705 UGLKRHQNTIXYHJ-UHFFFAOYSA-N 314.137 2.941 30 30 DFEC CC1(C)OB(c2cc3c(cc2Cl)OC(F)(F)O3)OC1(C)C 226085979 XIJVMIKPLGVBJY-UHFFFAOYSA-N 318.512 2.961 30 30 DFEC CCOC(=O)c1cncc(C#CCOC(=O)Nc2ccccc2)c1 3119166 RLQZAAPANVTENW-UHFFFAOYSA-N 324.336 2.859 30 30 DFEC C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H]5O[C@@H]5C[C@]34C)[C@H]1CC[C@@H]2O 2265351788 RYCBXRNRCQTOAZ-ZJJFCEAFSA-N 306.446 2.882 30 30 DFEC C#Cc1cccc(NC(=O)NC(=O)c2c(F)cccc2F)c1 167038 MZDCOIUHJWXWJL-UHFFFAOYSA-N 300.264 2.908 30 30 DFEC CC(C)C[C@@](C)(C#C[C@](C)(CC(C)C)OCCO)OCCO 21982798 JIMHRFRMUJZRFD-QZTJIDSGSA-N 314.466 2.617 30 30 DFEC biogenic CCc1ccnc(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)c1 148371 GJTRUSPGDTVEHA-UHFFFAOYSA-N 319.386 2.667 30 30 DFEC CN(C)/C=C1\C(=O)N(c2ccccc2)C(=O)\C1=N\c1ccccc1 33364552 BQEZVMTXKADYKE-CCWSIXFKSA-N 319.364 2.778 30 30 DFEC CC1(C)OB(c2cc(Br)c3cn[nH]c3c2)OC1(C)C 208396268 KUXALUJQVITHNY-UHFFFAOYSA-N 322.999 2.625 30 30 DFEC CC(=O)ON=C(C)c1ncc(C(F)(F)F)cc1N1CCCC1 254292147 DSLGZOHSQXQSPY-UHFFFAOYSA-N 315.295 2.988 30 30 DFEC Cc1cc(C)n(-c2ccc(NN=C3C(=O)CCCC3=O)cc2)n1 110223 PARZXFPTWCMJSR-UHFFFAOYSA-N 310.357 2.579 30 30 DFEC C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(O)C[C@@H]5O[C@@H]5C[C@]34C)[C@@H]1CC[C@@H]2O 2265351784 RYCBXRNRCQTOAZ-OCCQUJFMSA-N 306.446 2.882 30 30 DFEC O=C1CCSC(N/N=C/c2ccc(Cl)cc2Cl)=N1 13146694 XJGNAVKCPAPPGC-MKMNVTDBSA-N 302.186 2.936 30 30 DFEC CC(=O)/C=C(/C)OC(O/C(C)=C\C(C)=O)O/C(C)=C\C(C)=O 200604973 FNNKKPHTSHYIIY-ZLUULJOASA-N 310.346 2.798 30 30 DFEC CC1=C/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)C=CC1=O 15923508 NAVKFCDCICVMQS-XMHGGMMESA-N 307.353 2.642 30 30 DFEC C(=N/Nc1ncnc2c1cnn2-c1ccccc1)\c1ccco1 4333700 WOVRARMAXSAMLK-DJKKODMXSA-N 304.313 2.855 30 30 DFEC Cc1ccc(C(=O)/C=C2\NCCN(c3ccccc3)C2=O)cc1 33984900 YMKCZHHGVPUGAT-LGMDPLHJSA-N 306.365 2.698 30 30 DFEC COc1ccc(OC(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1 200806683 JUZZCOYVDVXNCE-UHFFFAOYSA-N 318.100 2.893 30 30 DFEC N#CCCN(C[C@H]1CCCO1)C(=S)Nc1ccc(F)cc1 3185817 SMUSAKIJJYIUTM-CQSZACIVSA-N 307.394 2.917 30 30 DFEC O=[N+]([O-])c1ccc(/C=N/Nc2nccc(-c3cccnc3)n2)cc1 4366386 YUYLFUZPWHCCNR-VXLYETTFSA-N 320.312 2.893 30 30 DFEC N#Cc1ccc(C(=O)O)c(I)c1Cl 307329985 MTLVQLSNYUSUDZ-UHFFFAOYSA-N 307.474 2.514 30 30 DFEC N/C(=N\OC(=O)c1ccccc1)c1csc(-c2cccnc2)n1 4366542 YCJTXZKQHBAMGF-UHFFFAOYSA-N 324.365 2.682 30 30 DFEC N#CCCN(Cc1ccncc1)C(=S)N[C@H]1C[C@H]2C=C[C@H]1C2 100242498 VXAOCJDHJHXWDW-JYJNAYRXSA-N 312.442 2.636 30 30 DFEC C#CC1(NC(=O)NC(=O)c2c(F)cccc2F)CCCCC1 1037919 UYTMCOBFHBZRFR-UHFFFAOYSA-N 306.312 2.740 30 30 DFEC N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1 4325325 QFQYASIKWDITLP-UHFFFAOYSA-N 324.402 2.992 30 30 DFEC COc1ccccc1NC(=S)N/N=C/c1ccccc1O 89708 SHJZPKKWLIZRGD-MHWRWJLKSA-N 301.371 2.721 30 30 DFEC CC(C)(C)OC(=O)N1CCN(C[C@@H]2CO2)[C@H](c2ccccc2)C1 37013514 GYDXITAYUYSBAY-CVEARBPZSA-N 318.417 2.679 30 30 DFEC CC(C)(C)OC(=O)N1CCN(C[C@@H]2CO2)[C@@H](c2ccccc2)C1 22113743 GYDXITAYUYSBAY-HZPDHXFCSA-N 318.417 2.679 30 30 DFEC Cc1ccc(S(=O)(=O)NN=Cc2ccc(F)c(F)c2)cc1 669371531 DLCMEUWLOKXAOS-UHFFFAOYSA-N 310.325 2.586 30 30 DFEC Cc1cc(C(=O)c2cnc(N=CN(C)C)s2)cc(C)c1O 254595024 YYQRZJLAUYDSGL-UHFFFAOYSA-N 303.387 2.918 30 30 DFEC N#CCCN(Cc1ccncc1)C(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2 100242497 VXAOCJDHJHXWDW-HRCADAONSA-N 312.442 2.636 30 30 DFEC N#CC(C#N)=NNc1ccc(-n2ccc(C(F)(F)F)n2)cc1 117399 IXSWFOKLLLVEJO-UHFFFAOYSA-N 304.235 2.706 30 30 DFEC COc1ccc(-n2nnnc2/C=C/Nc2ccccc2C#N)cc1 100221708 PONKFQWCJWBCCN-ZHACJKMWSA-N 318.340 2.625 30 30 DFEC O=S(=O)(CCO/N=C/c1ccco1)c1ccc(Cl)cc1 4344696 FSXYAPWMFYFSMK-XNTDXEJSSA-N 313.762 2.757 30 30 DFEC CC1(C)OB(c2cccc(C3(F)CCOCC3)c2)OC1(C)C 642881687 WDSXGZKOFGYLLT-UHFFFAOYSA-N 306.186 2.961 30 30 DFEC C(=N/Nc1ncnc2c1cnn2-c1ccccc1)\c1cccnc1 3938358 JJSUYTGQCLBHFR-UFFVCSGVSA-N 315.340 2.657 30 30 DFEC CCCCCCCCCCCCOC[C@H](O)CNCCO 100311483 FUVVCZPEOKAHJS-QGZVFWFLSA-N 303.487 2.867 30 30 DFEC COc1c(Br)cc(CC#N)c(O)c1Br 22004759 RYKWNSCSQSDNAM-UHFFFAOYSA-N 320.968 2.992 30 30 DFEC CC(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O 71699 WGQHMSRGMJRWSW-LHHJGKSTSA-N 306.218 2.905 30 30 DFEC N#Cc1cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12 79033984 KACVWNPHKPVGLF-UHFFFAOYSA-N 317.757 2.798 30 30 DFEC CON=CC(=CNc1ccc(OC(F)(F)F)cc1)[N+](=O)[O-] 2265279044 GUAQFMWEXXXNGA-UHFFFAOYSA-N 305.212 2.747 30 30 DFEC CCOC(=O)c1c(C)n[nH]c1N/N=C\c1ccccc1Cl 33384440 IMVKMTYBUCQXOL-PXNMLYILSA-N 306.753 2.994 30 30 DFEC Cc1ccc(-c2nc(N=CN(C)C)c(C#N)c(C#N)c2C#N)cc1 254344287 VNXHCFBYIHEAPR-UHFFFAOYSA-N 314.352 2.893 30 30 DFEC COc1cc(NC(=S)N(C)CCC#N)c(OC)cc1Cl 13658397 OGSHOMYPIXAUOH-UHFFFAOYSA-N 313.810 2.899 30 30 DFEC O=C1Nc2cc(C(=O)O)ccc2N/C1=C\C(=O)c1cccs1 6745202 IGOGFKVVYFXWOJ-XFFZJAGNSA-N 314.322 2.577 30 30 DFEC CN(C)C=C(C(=O)c1c[nH]c(C(=O)N(C)C)c1)c1ccccc1 2265269961 CZRYMYIJIOYHRB-UHFFFAOYSA-N 311.385 2.502 30 30 DFEC C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC 1843032 UHWFVIPXDFZTFA-UHFFFAOYSA-N 310.825 2.976 30 30 DFEC in-man CCSc1ccc(/C(N)=N/OC(=O)c2cccs2)cn1 4390293 XFKPGMSDPLVJEY-UHFFFAOYSA-N 307.400 2.732 30 30 DFEC Cc1ccc(/C(N)=N/OC(=O)c2cc(C)n(C(C)(C)C)n2)cc1 8536246 FMTOAOIWUCUFJB-UHFFFAOYSA-N 314.389 2.732 30 30 DFEC N#CC1CCN([C@@H]2CCN(C(=O)OCc3ccccc3)C2)CC1 95628347 NTRQMSHAQWTXMS-QGZVFWFLSA-N 313.401 2.633 30 30 DFEC C#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 13651848 VSODIPLKPBLGCC-NADOGSGZSA-N 312.409 2.583 30 30 DFEC in-vitro CN(C=O)[C@H](C=O)CN1c2ccccc2Sc2ccccc21 87491381 AOQXFHPQRITEKN-ZDUSSCGKSA-N 312.394 2.945 30 30 DFEC COCC(=O)[C@@H](/C=N/c1ccc(Cl)cc1Cl)C(=O)OC 4323416 VGTIGDOMAOXYGN-JPEBENEDSA-N 318.156 2.700 30 30 DFEC CCNC(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21 254740714 ZAOWGPJFFHTBTR-UHFFFAOYSA-N 309.325 2.815 30 30 DFEC C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(O)C[C@@H]5O[C@@H]5C[C@]34C)[C@H]1CC[C@@H]2O 2265351787 RYCBXRNRCQTOAZ-YHFCMPBUSA-N 306.446 2.882 30 30 DFEC NC(=S)N/N=C/c1cccn1-c1ccc(C(F)(F)F)cc1 112444 NCHNXPKVSBVSBC-QGMBQPNBSA-N 312.320 2.663 30 30 DFEC C#COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O 59768741 ZOVPJGNXYBQGGV-NADOGSGZSA-N 312.409 2.844 30 30 DFEC N#C/C(=N\Nc1ccc(F)cc1)S(=O)(=O)c1cccs1 96516 DXZGHOKMLXMLBH-LFIBNONCSA-N 309.347 2.610 30 30 DFEC CC1(C)OB(c2cnn(Cc3ccc(F)c(F)c3)c2)OC1(C)C 224560735 KAWQVCOVNKWGEG-UHFFFAOYSA-N 320.148 2.509 30 30 DFEC Cc1nn(-c2ccccc2)nc1C(=O)Oc1ccc(CC#N)cc1 92410 YXTDFAUDYANYIB-UHFFFAOYSA-N 318.336 2.861 30 30 DFEC CCOC(=O)c1cc(/C(C)=N/OC(=O)c2ccc(C)cc2)on1 1047994 USQLAEIWEGSACW-GZTJUZNOSA-N 316.313 2.741 30 30 DFEC CC(=O)ON=C1C(=O)N(Cc2ccc(C)cc2)c2ccccc21 254404843 SWKZFINUZGPOKH-UHFFFAOYSA-N 308.337 2.809 30 30 DFEC N#CC1CCN([C@H]2CCN(C(=O)OCc3ccccc3)C2)CC1 95628346 NTRQMSHAQWTXMS-KRWDZBQOSA-N 313.401 2.633 30 30 DFEC COc1ccc(-c2nn(C)c3c2C(=NO)C[C@@H](C)C3)cc1OC 1082839049 UEWJFCSNOODCHT-SNVBAGLBSA-N 315.373 2.865 30 30 DFEC N/C(=N\O)c1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12 4390340 PZKPQONZOSUNSL-UHFFFAOYSA-N 321.262 2.510 30 30 DFEC Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(O)c1 1845625 STPOJASQXPXVMS-UHFFFAOYSA-N 320.164 2.746 30 30 DFEC C[C@]12CC[C@@H]3[C@@H]([C@@H]4O[C@@H]4[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 2265352041 ZHERNZILEBMHKG-KCNHBIMBSA-N 306.446 2.738 30 30 DFEC CN1CCN(/C=N/c2ncc(C(F)(F)F)cc2Cl)CC1 133240 UJIPTLIUVKIFMC-QGMBQPNBSA-N 306.719 2.661 30 30 DFEC N/C(=N/OC(=O)C1CC1)c1csc(-c2ccc(F)cc2F)n1 4710038 RSNPBRSJDQOUKX-UHFFFAOYSA-N 323.324 2.662 30 30 DFEC CC(=NNS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 254407802 UCXATVGIMPTAJM-UHFFFAOYSA-N 306.362 2.837 30 30 DFEC CN(C)/C=N/c1nnc(SCC(=O)c2ccc(F)cc2)s1 4300309 FCKZJJFXBBGATP-OVCLIPMQSA-N 324.406 2.874 30 30 DFEC C=CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1 15924160 UNXQDKGYQJSCLI-UHFFFAOYSA-N 301.293 2.858 30 30 DFEC Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(C#N)cc2)cc1 151585 CTMMSAFINBGXIF-UHFFFAOYSA-N 315.354 2.582 30 30 DFEC C[C@H](CO)C1=C(O)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C 100091474 LGZFJHSOBYVDLA-SNVBAGLBSA-N 314.381 2.963 30 30 DFEC CON=CC(=NNc1ccc(OC)cc1)C(=O)c1ccccc1 254310167 LKNDICQRZVTUGV-UHFFFAOYSA-N 311.341 2.978 30 30 DFEC COCC(=O)[C@H](/C=N/c1ccc(Cl)cc1Cl)C(=O)OC 4323418 VGTIGDOMAOXYGN-SWEBQMAJSA-N 318.156 2.700 30 30 DFEC CCOC(=O)Cn1nc(-c2cccs2)c(C#N)c1SC 94871 ZBVKERIWJJRHMO-UHFFFAOYSA-N 307.400 2.768 30 30 DFEC N#Cc1cnn(S(=O)(=O)c2ccc(Cl)cc2)c1C1CC1 170910 SANKJJCHHLEOAG-UHFFFAOYSA-N 307.762 2.523 30 30 DFEC CCCCCCCCCCCCOC[C@@H](O)CNCCO 100311486 FUVVCZPEOKAHJS-KRWDZBQOSA-N 303.487 2.867 30 30 DFEC CCCCCCCCCC[C@@H](O)CN(CCO)CCC(=O)O 111887333 OKVWJOUKDKKXQG-MRXNPFEDSA-N 317.470 2.647 30 30 DFEC Cn1nc(-c2ccc3c(c2)OCO3)c2c1CC(C)(C)CC2=NO 1082839055 ZCYJTLOSIMRJMR-UHFFFAOYSA-N 313.357 2.967 30 30 DFEC COc1cc(/C=N/NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)ccc1C 100242616 HAUWPSVYGMGJMG-WMJIUXKQSA-N 315.442 2.766 30 30 DFEC C=CCOc1cc(I)ccc1C(=O)O 722020351 NGWPWNRSPDCMFT-UHFFFAOYSA-N 304.083 2.554 30 30 DFEC N#Cc1cc(Br)c(O)c(I)c1 5783913 WLQYCVYQRFCPSX-UHFFFAOYSA-N 323.915 2.631 30 30 DFEC N#CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 4325320 MSLZMABZPKDFJU-UHFFFAOYSA-N 318.373 2.930 30 30 DFEC Cc1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1F 675045569 ZNYKCDUQJIPVRY-UHFFFAOYSA-N 316.185 2.678 30 30 DFEC COc1ccccc1C=NOC(=O)c1ccc([N+](=O)[O-])cc1 254850322 WWECILJDTUOERZ-UHFFFAOYSA-N 300.270 2.794 30 30 DFEC COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CN(C)C 2265276406 MCHKVFYAXFOBRW-UHFFFAOYSA-N 317.320 2.752 30 30 DFEC CCCCCCCCCCCC(=O)NCCS(=O)(=O)O 59447781 KCFRUUYAXCDZNZ-UHFFFAOYSA-N 307.456 2.911 30 30 DFEC in-vitro Cc1ccc(NS(C)(=O)=O)cc1/N=C/c1ccccc1O 67542 DNHIEPKJLVORER-MHWRWJLKSA-N 304.371 2.823 30 30 DFEC COC(=O)c1noc(C)c1/C(C)=N/OC(=O)c1ccc(C)cc1 4394554 TZAZBMJQVBYWGK-LICLKQGHSA-N 316.313 2.659 30 30 DFEC CCOC(=O)/C(=N\C(=O)OCc1ccccc1)C(F)(F)F 100094319 MSAOLBKMAUXBHC-LICLKQGHSA-N 303.236 2.890 30 30 DFEC N#CCCN(Cc1cccs1)S(=O)(=O)c1cccs1 4325326 AKHMBRSIOORCOD-UHFFFAOYSA-N 312.441 2.914 30 30 DFEC C[C@]12CC[C@@H]3[C@@H]([C@@H]4O[C@@H]4[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2265352042 ZHERNZILEBMHKG-WOEYGCSQSA-N 306.446 2.738 30 30 DFEC N/C(=N\OC(=O)[C@H]1CCCS1)c1ccc(C(F)(F)F)cc1 4394533 ZJHXHIKAHCQSRE-SNVBAGLBSA-N 318.320 2.765 30 30 DFEC C[C@]12CC[C@@H]3[C@@H]([C@@H]4O[C@@H]4[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 2265352038 ZHERNZILEBMHKG-DNKAKFKISA-N 306.446 2.738 30 30 DFEC CSC(SC)=C1C(=O)c2ccccc2N(C)S1(=O)=O 95823 JLERZNADQGSIRZ-UHFFFAOYSA-N 315.441 2.544 30 30 DFEC C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H]5O[C@@H]5C[C@@]34C)[C@@H]1CC[C@@H]2O 2265351783 RYCBXRNRCQTOAZ-NAVIGGLASA-N 306.446 2.882 30 30 DFEC O=C(O)C#CCNC(=O)OCC1c2ccccc2-c2ccccc21 140169508 IEYYVGHBHUKCPA-UHFFFAOYSA-N 321.332 2.613 30 30 DFEC CCOC(=O)c1c(C)noc1/C(C)=N\OC(=O)c1ccccc1 13469682 AASASYKSLQHYBR-WQRHYEAKSA-N 316.313 2.741 30 30 DFEC CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB(c3ccccc3[N+](=O)[O-])O[C@@]21C 504028161 DDZVMPYQEQZVMM-FTOGJNOLSA-N 301.151 2.530 30 30 DFEC CC1(C)OB(c2ccccc2OCC(F)(F)F)OC1(C)C 196236268 CIZBVBYBRDMQNP-UHFFFAOYSA-N 302.101 2.927 30 30 DFEC O=S(=O)(ON=C1CCCc2occc21)c1ccc(F)cc1 254614486 IULHFUZUUOKYOZ-UHFFFAOYSA-N 309.318 2.865 30 30 DFEC COC(=O)c1c(C)nc(C)c(C#N)c1-c1ccccc1[N+](=O)[O-] 33895288 SRBZUTFGDOFIEM-UHFFFAOYSA-N 311.297 2.932 30 30 DFEC Cc1nn(C)c(C)c1C=CC(=O)c1ccc(-n2cncn2)cc1 2265271941 MBZQSYVGLANRKE-UHFFFAOYSA-N 307.357 2.514 30 30 DFEC CN(C)C=Nc1nc2nccc(C=Cc3ccc(F)cc3)n2n1 2265279111 DBLIVBAFIUEKRS-UHFFFAOYSA-N 310.336 2.655 30 30 DFEC CCCCCCCCCC[C@H](O)CN(CCO)CCC(=O)O 111887330 OKVWJOUKDKKXQG-INIZCTEOSA-N 317.470 2.647 30 30 DFEC COc1ccc(C(=O)C(C=NN)=NNc2cc(C)cc(C)c2)cc1 254821924 PYTZXZUYGUHTNC-UHFFFAOYSA-N 324.384 2.907 30 30 DFEC Cc1ccc(NC(=S)[C@H](C#N)C(=O)N2CCCC2)c(C)c1 143829 BGFSBVZAGBHONE-ZDUSSCGKSA-N 301.415 2.805 30 30 DFEC COc1ccc(NN=C(C=O)C(=O)c2ccc(OC)cc2)cc1 254402870 KSFJYVVQRVCXRQ-UHFFFAOYSA-N 312.325 2.554 30 30 DFEC C#CCSc1nc(=O)c2cccnc2n1-c1ccc(C)cc1 4300603 BIOSAUOHNYJYAY-UHFFFAOYSA-N 307.378 2.814 30 30 DFEC C[C@]12CC[C@@H]3[C@@H]([C@@H]4O[C@@H]4[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2O 2265352039 ZHERNZILEBMHKG-IBASSWFMSA-N 306.446 2.738 30 30 DFEC CCOC(=O)c1c(C)n[nH]c1N/N=C/c1cccc(Cl)c1 4336903 ZZTYQOJTDDUWNK-LZYBPNLTSA-N 306.753 2.994 30 30 DFEC Cc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCCC2)cc1 1529 QCCIACYFEQKAMZ-UHFFFAOYSA-N 310.419 2.910 30 30 DFEC in-man CC(C)CCCCCC(=O)OS(=O)(=O)C1=CC=CCC1=O 96346937 NROIMOZFURMEGK-UHFFFAOYSA-N 314.403 2.879 30 30 DFEC C[C@@H](C#N)CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O 5141730 QTQLGVMGVQNRMC-JTQLQIEISA-N 306.321 2.739 30 30 DFEC N/C(=N\OC(=O)[C@@H]1CCCS1)c1ccc(C(F)(F)F)cc1 4394532 ZJHXHIKAHCQSRE-JTQLQIEISA-N 318.320 2.765 30 30 DFEC S=C(NCc1ccco1)N/N=C1\CSCc2ccccc21 138475 UWDQVTCEMFYUEP-SAPNQHFASA-N 317.439 2.895 30 30 DFEC C[C@H](C#N)CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O 5141541 QTQLGVMGVQNRMC-SNVBAGLBSA-N 306.321 2.739 30 30 DFEC COc1ccc(C(=O)C(C=O)=NNc2ccc(F)cc2)cc1 254855634 ZWVCYHPXCDRGJR-UHFFFAOYSA-N 300.289 2.684 30 30 DFEC CCCC(=O)/C(=C\Nc1ccccc1C(=O)OC)C(=O)OCC 100236854 JPYWXDGJEWEWRR-ACCUITESSA-N 319.357 2.701 30 30 DFEC C[C@]12CC[C@H]3[C@@H]([C@@H]4O[C@@H]4[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 2265352037 ZHERNZILEBMHKG-CRJUIACXSA-N 306.446 2.738 30 30 DFEC Cc1ccc(/C(N)=N/OC(=O)c2cccc(C(F)(F)F)n2)cc1 13469837 PLCSOZVRMLRSJC-UHFFFAOYSA-N 323.274 2.886 30 30 DFEC O=C(ON=Cc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 263627218 MLIIONPKEBHBFW-UHFFFAOYSA-N 314.253 2.514 30 30 DFEC C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)C(=O)CC[C@@H]12 6067459 ZHWCPUFUYVTHSO-HQRJMKCBSA-N 300.398 2.834 30 30 DFEC CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2[nH]1 1565503824 KEDKSFBROOTMQW-UHFFFAOYSA-N 315.178 2.644 30 30 DFEC CON=C[C@@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1=O 725410590 QFGAOOYGVRMMCB-ZETCQYMHSA-N 321.686 2.739 30 30 DFEC O=C1C(=O)C(c2ccccc2)=C2OCOC2=C1c1ccccc1 14652653 XYMMGDPUFCLMOA-UHFFFAOYSA-N 304.301 2.965 30 30 DFEC biogenic C[C@]12CC[C@H]3[C@@H]([C@@H]4O[C@@H]4[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2265352040 ZHERNZILEBMHKG-JPIJTVIFSA-N 306.446 2.738 30 30 DFEC CSc1nc(NC(=O)C(C)C)c(C#N)n1Cc1ccco1 105791 OXYDBMSAYSFWHK-UHFFFAOYSA-N 304.375 2.712 30 30 DFEC O=[N+]([O-])C(=N\Nc1ccccc1O)/N=N/c1ccccc1O 4343238 DFRBNTIANVWQPX-ZJXJWLBESA-N 301.262 2.841 30 30 DFEC CC1(C)OB(c2ccc(C(=O)Nc3ccncc3)cc2)OC1(C)C 196316044 XELVDNPEYWCOLM-UHFFFAOYSA-N 324.189 2.633 30 30 DFEC N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1 3800987 FWRQMAVAOSMPTQ-UHFFFAOYSA-N 305.341 2.833 30 30 DFEC C=CCN(CC=C)C(=O)N(C)C[C@H]1COc2ccccc2O1 3634963 SVQHPQRSZJSPEB-AWEZNQCLSA-N 302.374 2.552 30 30 DFEC C#Cc1cccc(-n2nnc(C(=O)OC)c2-c2ccccc2)c1 140358 PPQOZJMGBOOJPS-UHFFFAOYSA-N 303.321 2.702 30 30 DFEC CCOc1ccc(/C=N/NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)cc1 100242288 ZSJAPTMTLGZVLC-CWKTUHNBSA-N 315.442 2.848 30 30 DFEC N/C(=N\OC(=O)c1ccc(Cl)cc1)[C@H]1CSCCS1 4324048 DJPRQMIFEXKNBI-SNVBAGLBSA-N 316.835 2.618 30 30 DFEC O=C(C=Cc1ccc2c(c1)OCO2)C1C(=O)c2ccccc2C1=O 2265279811 BVIXXTXWWWACNQ-UHFFFAOYSA-N 320.300 2.693 30 30 DFEC CCCCCCCCCCCC1=[N+](CCO)CCN1CCO 60258111 BUFCUSDFQYAMRY-UHFFFAOYSA-N 313.506 2.619 30 30 DFEC COc1ccc(C=Cc2ccnc3nc(N=CN(C)C)nn23)cc1 2265276343 XVQVRIKHNXCNOZ-UHFFFAOYSA-N 322.372 2.525 30 30 DFEC COc1ccc(/C=N/NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 100241752 ZGSFPEWTKYAMHW-HIWJRHDBSA-N 303.431 2.682 30 30 DFEC Cc1cc(N/N=C/c2ccncc2)c([N+](=O)[O-])cc1[N+](=O)[O-] 4322120 CIKUIMKRJSJDRZ-OVCLIPMQSA-N 301.262 2.652 30 30 DFEC CC(C)(C)C(=O)O/N=C(\N)Cc1ccc(-c2csnn2)cc1 15924209 NNFBJQLJHAULDV-UHFFFAOYSA-N 318.402 2.609 30 30 DFEC CN(C)C=NC(=S)Nc1ccc(Br)cc1F 254868788 UXEJJPIVAWIWLF-UHFFFAOYSA-N 304.188 2.875 30 30 DFEC N#CCCN(Cc1cccs1)S(=O)(=O)c1ccccc1 4325324 NQYLZWLWOQYIKY-UHFFFAOYSA-N 306.412 2.853 30 30 DFEC Clc1ccccc1N/N=C/Cc1nnnn1-c1ccccc1 4344066 RXUZNXFHFOJPNZ-GZTJUZNOSA-N 312.764 2.956 30 30 DFEC N#Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1 153429 VQEPMSDNMRHISO-UHFFFAOYSA-N 309.350 2.907 30 30 DFEC Cc1nc(Br)c(B2OC(C)(C)C(C)(C)O2)s1 306420396 XLQCBYMZKFXANR-UHFFFAOYSA-N 304.018 2.513 30 30 DFEC COC(=O)c1scc(C)c1NC(=O)c1cccc(C#N)c1 82704 NAEOJOLGHFCHBQ-UHFFFAOYSA-N 300.339 2.967 30 30 DFEC CCCCCCCCCC(=O)OCCOCCOCCO 111886852 HLLBXNKHJCWFFI-UHFFFAOYSA-N 304.427 2.696 30 30 DFEC CC1(C)[C@H]2CC[C@@](C)(OB(O)c3cc4c(C#N)cccc4[nH]3)[C@H]1C2 584657622 ZATMVADINSVSLV-IYJAJMOOSA-N 322.217 2.958 30 30 DFEC C=CCN(CC=C)C(=O)N(C)C[C@@H]1COc2ccccc2O1 3634964 SVQHPQRSZJSPEB-CQSZACIVSA-N 302.374 2.552 30 30 DFEC COCCOc1ccc(/N=C/c2ccccc2O)cc1C(=O)O 3126691 RIMVWHPNRMOADG-WOJGMQOQSA-N 315.325 2.866 30 30 DFEC CC(C)C[C@](C)(C#C[C@@](C)(CC(C)C)OCCO)OCCO 21982794 JIMHRFRMUJZRFD-ROUUACIJSA-N 314.466 2.617 30 30 DFEC biogenic CC(C)(C)OC(=O)N1CCN(C[C@H]2CO2)[C@H](c2ccccc2)C1 101871564 GYDXITAYUYSBAY-HOTGVXAUSA-N 318.417 2.679 30 30 DFEC CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc(F)c(F)c1 4336900 JXNSEKLWIQROMD-REZTVBANSA-N 308.288 2.619 30 30 DFEC CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB(c3ccccc3[N+](=O)[O-])O[C@]12C 504028163 DDZVMPYQEQZVMM-NCFRWKGYSA-N 301.151 2.530 30 30 DFEC Cc1cccc(O[C@H](C)c2ccnc3nc(N=CN(C)C)nn23)c1 254293854 MPRLVLNLKOWRER-CYBMUJFWSA-N 324.388 2.794 30 30 DFEC CC(C)(C)OC(=O)N1CCN(C[C@H]2CO2)[C@@H](c2ccccc2)C1 22113747 GYDXITAYUYSBAY-JKSUJKDBSA-N 318.417 2.679 30 30 DFEC CC(=O)C(=NNc1cc(F)c(Br)cc1F)C(C)=O 117253 CIOXPVYPNAISAG-UHFFFAOYSA-N 319.105 2.673 30 30 DFEC C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC(=O)[C@@H]2O 2265351383 GRAJURNOTRFHKZ-OPGKDVISSA-N 300.398 2.834 30 30 DFEC CCOC(=O)[C@H](C#N)C1(C)CCN(C(=O)OC(C)(C)C)CC1 140157655 LVNPCKNJAKRMKN-LBPRGKRZSA-N 310.394 2.726 30 30 DFEC COC(=O)C=CC1=C(N)c2ccccc2[C@@]1(C#N)c1ccccc1 2265271902 CHNPGWFSNSASCS-HXUWFJFHSA-N 316.360 2.909 30 30 DFEC CC(=O)N(C(C)=O)c1cc(C)c(C#N)c2nc3ccccc3n12 156828 IETCDMWAEGTMJO-UHFFFAOYSA-N 306.325 2.567 30 30 DFEC c1ccc(OC[C@@H]2CO2)c(Cc2ccccc2OC[C@@H]2CO2)c1 1850391 FIJSKXFJFGTBRV-IRXDYDNUSA-N 312.365 2.833 30 30 DFEC N#Cc1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N 75266 HKXHLDHZKDVULL-UHFFFAOYSA-N 321.184 2.759 30 30 DFEC C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H]5O[C@@H]5C[C@]34C)[C@@H]1CC[C@@H]2O 2265351782 RYCBXRNRCQTOAZ-HUVOOLKJSA-N 306.446 2.882 30 30 DFEC C[C@H](C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O 5333 OLZHFFKRBCZHHT-SNVBAGLBSA-N 304.277 2.721 30 30 DFEC NC(=O)[C@@]1(c2ccc(Cl)cc2Cl)OC1(Cl)Cl 2014858 KICUGLVMRAJYPD-MRVPVSSYSA-N 300.956 2.836 30 30 DFEC CN(C=O)[C@@H](C=O)CN1c2ccccc2Sc2ccccc21 87491383 AOQXFHPQRITEKN-CYBMUJFWSA-N 312.394 2.945 30 30 DFEC CC1(C)OB(c2cnn(Cc3cc(F)ccc3F)c2)OC1(C)C 223825910 FHFUFFKAVJDRLL-UHFFFAOYSA-N 320.148 2.509 30 30 DFEC CCOC(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)c(C)c1 196865965 YKLQTRYHXLFLGN-UHFFFAOYSA-N 304.195 2.779 30 30 DFEC COc1cc2c(cc1OC)S(=O)(=O)OC(c1ccccc1)=C2 2157096 REWORUFNHPPTRS-UHFFFAOYSA-N 318.350 2.921 30 30 DFEC Cc1cccc(O[C@@H](C)c2ccnc3nc(N=CN(C)C)nn23)c1 254293857 MPRLVLNLKOWRER-ZDUSSCGKSA-N 324.388 2.794 30 30 DFEC C=CCSc1nc2c(C(=O)OCC)nnn2c2ccccc12 4335058 VMBNCHLCZYNBTK-UHFFFAOYSA-N 314.370 2.732 30 30 DFEC CCOC(=O)c1nsc(/C(C)=N/Nc2ccccc2)c1N 4344463 AUWDTYOYCLHBLQ-CXUHLZMHSA-N 304.375 2.738 30 30 DFEC Cn1c(NCc2ccccc2)nc(-c2cccs2)c(C#N)c1=O 78686 HHFXSWNZBDSMRJ-UHFFFAOYSA-N 322.393 2.993 30 30 DFEC CCOC(Cn1cncn1)=NC(=O)Nc1ccc(Cl)cc1 254559868 LJSUKRBTOGQYLP-UHFFFAOYSA-N 307.741 2.599 30 30 DFEC CC1(C)OB(c2cc(C=O)cc(C(F)(F)F)c2)OC1(C)C 219643539 CHULXFMCWUOAIV-UHFFFAOYSA-N 300.085 2.817 30 30 DFEC Cc1ccc(NN=C2CS(=O)(=O)N(C)c3ccsc32)cc1 254709835 FBTLHIHBOZOGFC-UHFFFAOYSA-N 321.427 2.652 30 30 DFEC CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CN(C)C 15923949 FVGBVZPZELYCND-UHFFFAOYSA-N 320.418 2.760 30 30 DFEC CCOC(=O)C(=NO)c1c(C)nn(-c2cccc(Cl)c2)c1C 254352174 YQHWSMFMFXMOAC-UHFFFAOYSA-N 321.764 2.884 30 30 DFEC CON=C[C@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1=O 725410589 QFGAOOYGVRMMCB-SSDOTTSWSA-N 321.686 2.739 30 30 DFEC C=C(CC#N)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1 108647056 LBWRDKGTJWVXBC-DOMZBBRYSA-N 310.405 2.532 30 30 DFEC