smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)Cc1cc2c(n1-c1ccc(OC(F)(F)F)cc1)C[C@H](C)CC2=NOC 1082839284 CXZJGLZFAKAXPG-CYBMUJFWSA-N 424.419 4.414 30 30 HIEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C#Cc2ccccc2)s1 1030534 BRNSQLZVQMBEHM-QHCPKHFHSA-N 403.503 4.289 30 30 HIEC COc1ccc(C(=NOC(=O)c2ccco2)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 263627173 YSKMMBKDDLGVEC-ZWKOTPCHSA-N 405.406 4.382 30 30 HIEC Cc1onc(-c2ccccc2)c1C(=O)On1c(-c2ccccc2)nc2ccccc2c1=O 1040793 KCJXNCHVYQLMJX-UHFFFAOYSA-N 423.428 4.296 30 30 HIEC COC(=O)CCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1 111424201 CUPYBRUIBNYSDK-WCWDXBQESA-N 406.402 4.165 30 30 HIEC CCCCCCCCCCCCc1ccc(C[N+](CCO)(CCO)CCO)cc1 111492033 FIQSZSWVUKCXAE-UHFFFAOYSA-N 408.647 4.444 30 30 HIEC CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](COP(=O)(O)O)NC(C)=O 59972931 HWPZKJVGDYNEAW-KTEGJIGUSA-N 421.515 4.219 30 30 HIEC Cc1cc(C)n(/N=c2\sc(-c3ccccc3)cn2[C@H]2C[C@H]3C=C[C@H]2C3)c(=O)c1C#N 100384083 CKSAFCUXSDIHET-IJYRRLQFSA-N 414.534 4.368 30 30 HIEC O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1cccc(C(F)(F)F)c1 1040790 ILFOXJSRDWKTPK-UHFFFAOYSA-N 410.351 4.351 30 30 HIEC CC1(C)CN(Cc2cccc(O)c2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119826 UBXHJVXSLABPIA-SFHVURJKSA-N 404.388 4.099 30 30 HIEC CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=S)Nc3ccc(OC)cc3)o2)cc1 1041907 AJRKVNCGVLMQBQ-OEAKJJBVSA-N 423.494 4.452 30 30 HIEC N/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccnc1Sc1ccc(Cl)cc1 8648443 URLXCKNJXYEYMW-UHFFFAOYSA-N 419.293 4.412 30 30 HIEC COc1cccc([C@H]2NN(C)C(=S)S/C2=N/OC(=O)c2ccc(Cl)cc2)c1 13466549 LKPLOKRAYKKORS-JJTVEENBSA-N 421.931 4.028 30 30 HIEC C[C@@H]1C/C(=N\Nc2ccc(Br)cc2)c2cc(Cl)ccc2S1(=O)=O 4709687 JNOSGALIRMRYIB-LFVNQLLJSA-N 413.724 4.485 30 30 HIEC Cn1ncc(-c2ccc3c(O)nnc(CN)c3c2)c1-c1c(F)cc2ccccc2c1C#N 1965926675 BPTYWAYMKBEXES-UHFFFAOYSA-N 424.439 4.026 30 30 HIEC Cc1nc(C(=O)O/N=C(\N)c2c(-c3c(Cl)cccc3Cl)noc2C)cs1 4394492 FRWFGVZFCGKALM-UHFFFAOYSA-N 411.270 4.199 30 30 HIEC Cc1ccc(CON/C=N/C(=O)N2OC[C@H]3COc4ccc5ccccc5c4[C@H]32)cc1 43985832 DUYKQCWELCTMRL-XXBNENTESA-N 417.465 4.315 30 30 HIEC N#Cc1c(OCC(F)(F)F)ccc(Sc2ncccn2)c1OCC(F)(F)F 1040828 QOOLDXKTEMAVST-UHFFFAOYSA-N 409.311 4.382 30 30 HIEC N/C(CSc1ccc(Cl)cc1)=N\S(=O)(=O)c1cc(Cl)cc(Cl)c1 20413257 UJAGGJPEUDKZCX-UHFFFAOYSA-N 409.747 4.485 30 30 HIEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C#Cc2ccccc2)s1 19834786 BRNSQLZVQMBEHM-HSZRJFAPSA-N 403.503 4.289 30 30 HIEC COc1ccnc(-n2cccc2C=NOCc2cccc(C(F)(F)F)c2)c1C#N 254703985 AHEHXSAEYQNDFH-UHFFFAOYSA-N 400.360 4.322 30 30 HIEC CC(=O)Nc1cc(NC[C@@H](C)O)c(Cl)cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N 31476953 USAYCNISMSXUKK-SVIHTAPPSA-N 416.825 4.286 30 30 HIEC CCCCCCCCCCCCCCCC(=O)O[C@H](C)C(=O)OC[C@@H](O)CO 100096022 DCOCIAQCXDPXPG-UXHICEINSA-N 402.572 4.296 30 30 HIEC Cc1nc(-c2cc(C#N)c(SCCNC(=O)c3ccc(F)cc3)nc2C)cs1 4300759 PAJWRZGPSXUYBN-UHFFFAOYSA-N 412.515 4.355 30 30 HIEC Cc1nn(CC/C(N)=N/OC(=O)c2ccccc2)c(C)c1Oc1ccc(Cl)cc1 4394739 GTIMPCCTWJRQDI-UHFFFAOYSA-N 412.877 4.465 30 30 HIEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COB(O)O 196283088 QCJDCAOQAWDHMG-FQEVSTJZSA-N 402.381 4.138 30 30 HIEC COc1ccc(C(=NOC(=O)c2ccco2)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 263627170 YSKMMBKDDLGVEC-MSOLQXFVSA-N 405.406 4.382 30 30 HIEC COc1cc(-c2c(C#N)c(OC)nc3c2CCc2ccccc2-3)cc(OC)c1OC 1041502 FDUPAZQAEPUGBG-UHFFFAOYSA-N 402.450 4.420 30 30 HIEC N#Cc1cccc(CN2CCC(c3nc(-c4ccc(C(F)(F)F)nc4)no3)CC2)c1 19616284 QYCPHKGPNGFPQA-UHFFFAOYSA-N 413.403 4.402 30 30 HIEC CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 1037223 CXYTYYHWHCIQQB-FSJBWODESA-N 423.296 4.463 30 30 HIEC CSc1cccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3cccc(SC)c3)S2)c1 4709204 RFXXSXADWKIHOS-MRXNPFEDSA-N 417.581 4.378 30 30 HIEC Cc1cc(C)n(/N=c2\sc(-c3ccccc3)cn2[C@@H]2C[C@H]3C=C[C@H]2C3)c(=O)c1C#N 100384080 CKSAFCUXSDIHET-ULVGXDIZSA-N 414.534 4.368 30 30 HIEC N#CCCn1nc(-c2ccccc2)cc1NC(=O)NC(=O)c1c(F)cccc1Cl 4322921 QLGYMYZZQKXYBH-UHFFFAOYSA-N 411.824 4.218 30 30 HIEC CCOC(=O)c1cnc(C(F)(F)F)nc1N/N=C\c1c(Cl)cccc1Cl 13469684 IJWIWOPNYRJPKH-HOEBFWFUSA-N 407.179 4.425 30 30 HIEC CON=C1C[C@@H](C)Cc2c1cc(-c1ccc(Br)cc1)n2CCC(=O)O 1082839044 NQZDPOXJFOWULA-GFCCVEGCSA-N 405.292 4.325 30 30 HIEC COc1ccccc1C(=O)NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 4343688 IZNBNNQHEVGAHF-UHFFFAOYSA-N 410.289 4.497 30 30 HIEC N#CCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Br)cc1 31319503 MJSFZNFCRPQTTB-QZQOTICOSA-N 418.251 4.485 30 30 HIEC N#CC(CCCN1CCN(N=Cc2cccnc2)CC1)(c1ccccc1)c1ccccc1 255996572 QFYKXKMYVYOUNJ-UHFFFAOYSA-N 423.564 4.323 30 30 HIEC N#Cc1c(Cl)cccc1N1CCC(C(=O)NC(=O)Nc2ccc(Cl)cc2)CC1 1024058 LHHFICASJUSTQI-UHFFFAOYSA-N 417.296 4.430 30 30 HIEC CCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)OC[C@@H](O)CO 100096016 DCOCIAQCXDPXPG-PMACEKPBSA-N 402.572 4.296 30 30 HIEC Cc1cc(Oc2ccc(/C(N)=N/OC(=O)C3CC3)cc2[N+](=O)[O-])cc(C)c1Cl 4394448 CYJCVKAHENLNLV-UHFFFAOYSA-N 403.822 4.231 30 30 HIEC CCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O 100310771 GLTCJAJTWUOWFS-UHFFFAOYSA-N 412.589 4.167 30 30 HIEC CCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)OC[C@H](O)CO 100096011 DCOCIAQCXDPXPG-VQTJNVASSA-N 402.572 4.296 30 30 HIEC CC(C)(C)OC(=O)NCCO/N=C(\CCCCO)c1ccc(C(F)(F)F)cc1 22052702 GZQGJPRJLRYOTB-LFVJCYFKSA-N 404.429 4.113 30 30 HIEC in-vitro Cc1ccc(S(=O)(=O)OCC[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(C)C)cc1 202168108 MUBZQEHNBKUQOL-KRWDZBQOSA-N 411.564 4.374 30 30 HIEC N#Cc1cccc(C#N)c1Oc1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1 1024221 JDVIZFVDNMZLBK-UHFFFAOYSA-N 411.389 4.301 30 30 HIEC CN=C1C=CC2=C(c3ccc(C(=O)O)cc3C)c3ccc(N)cc3[Si](C)(C)C2=C1 2265384602 YITKPRGLKLNXCU-UHFFFAOYSA-N 400.554 4.113 30 30 HIEC CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1[C@H]2c1ccc(Cl)cc1 44137954 RBKWMAWCJHFKMW-FQEVSTJZSA-N 406.869 4.020 30 30 HIEC FC(F)(Br)C(F)(F)OC(F)(F)C(F)(F)I 145067333 LKBPKUSOKGUJFG-UHFFFAOYSA-N 422.835 4.204 30 30 HIEC CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2C#N)c(C)c1 111894705 UUCVILFMYZKIOH-OCOZRVBESA-N 420.429 4.473 30 30 HIEC FC(F)(F)c1cnc(N2CCN(/C(S)=N\Cc3ccccc3)CC2)c(Cl)c1 13659190 VBNTYDSJLTWWID-UHFFFAOYSA-N 414.884 4.362 30 30 HIEC N/C(=N\OC(=O)C(Cl)(Cl)Cl)c1ccc(OCc2ccc(Cl)cc2)cc1 8648857 YEJGYCPVLIVUAY-UHFFFAOYSA-N 422.095 4.453 30 30 HIEC Cc1cc(C)c2c(n1)sc1c(=O)n(/N=C/c3ccc(Cl)cc3Cl)nnc12 4334933 YTIHFKMAOCRLTF-IFRROFPPSA-N 404.282 4.207 30 30 HIEC CCCCCCCCCCCCCCCCCCN(C[C@H](O)CO)C[C@H](O)CO 100308938 QCOZKOLXTLBJRT-ZEQRLZLVSA-N 417.675 4.256 30 30 HIEC CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2C#N)cc1 38611156 KJMUBSSUUPGGDY-WCWDXBQESA-N 406.402 4.165 30 30 HIEC CC(=O)/C(=C\N=[S@@](C)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 1038470 DIKPQPBRQIVAME-QAKGTIEWSA-N 411.932 4.009 30 30 HIEC C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc2ncccc2c1 1040296 UWZKMXFNTKMFAQ-UHFFFAOYSA-N 415.522 4.088 30 30 HIEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1Cl 1032291 PHZYKEDYNNVSJT-LJQANCHMSA-N 402.922 4.183 30 30 HIEC CCCCCCCCCCCCCCCC(=O)O[C@H](C)C(=O)OC[C@H](O)CO 100096013 DCOCIAQCXDPXPG-WOJBJXKFSA-N 402.572 4.296 30 30 HIEC N/C(=N\OC(=O)Nc1ccccc1)c1nccnc1Oc1cccc(C(F)(F)F)c1 8648507 NESITKGHCZFYOG-UHFFFAOYSA-N 417.347 4.157 30 30 HIEC N/C(=N\OC(=O)c1ccccc1Cl)c1nccnc1Sc1ccc(Cl)cc1 8648444 LZHXGNCUKLKEDP-UHFFFAOYSA-N 419.293 4.412 30 30 HIEC C[C@@H](CC(=O)O/N=C/c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 2150551 HUXWYNSKHOJRAC-DQAKUKQTSA-N 400.283 4.123 30 30 HIEC C[C@H](CC(=O)O/N=C/c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 2150555 HUXWYNSKHOJRAC-ZICWZVMQSA-N 400.283 4.123 30 30 HIEC C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2ncccc2c1 1040299 LYGTWYQDWGHBMI-UHFFFAOYSA-N 401.495 4.410 30 30 HIEC O=C(Nc1ccc(F)cc1)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F 254702783 APFSBSFSPXELFN-UHFFFAOYSA-N 421.272 4.383 30 30 HIEC CSc1sc(C#N)c(C)c1-c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1 1038030 FWUVABQYDLSIOG-UHFFFAOYSA-N 409.945 4.404 30 30 HIEC CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COP(=O)(O)O)NC(C)=O 59972929 HWPZKJVGDYNEAW-HEQKZDDYSA-N 421.515 4.219 30 30 HIEC CC(=O)Nc1cc(NC[C@H](C)O)c(Cl)cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N 31476958 USAYCNISMSXUKK-GYLHMGTDSA-N 416.825 4.286 30 30 HIEC COC(=O)c1sccc1-c1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)o1 1039475 PNTRZGHEKWZAGO-UHFFFAOYSA-N 423.490 4.496 30 30 HIEC Cc1ccc(NC(=O)C2=Cc3ccccc3C(=NNc3ccccc3O)C2=O)c(C)c1 301054377 ZVNUDNGOWJBORX-UHFFFAOYSA-N 411.461 4.430 30 30 HIEC CCOC(=O)Cc1cc2c(n1-c1ccc(OC(F)(F)F)cc1)C[C@@H](C)CC2=NOC 1082839285 CXZJGLZFAKAXPG-ZDUSSCGKSA-N 424.419 4.414 30 30 HIEC Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C#N)c2ccc3c(c2)OCO3)cc1 1024884 RJCGKTIBSQPLBA-NRFANRHFSA-N 420.490 4.180 30 30 HIEC N/C(=N\c1ccc([N+](=O)[O-])cc1)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 95787156 INZPARAGSKYHAY-UHFFFAOYSA-N 422.357 4.196 30 30 HIEC CCCCCCCCCCCCCCCCCCN(C[C@@H](O)CO)C[C@@H](O)CO 100308945 QCOZKOLXTLBJRT-DNQXCXABSA-N 417.675 4.256 30 30 HIEC COc1ccc(C(=NOC(=O)c2ccco2)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 263627171 YSKMMBKDDLGVEC-QZTJIDSGSA-N 405.406 4.382 30 30 HIEC CON=C1C[C@H](C)Cc2c1cc(-c1ccc(Br)cc1)n2CCC(=O)O 1082839045 NQZDPOXJFOWULA-LBPRGKRZSA-N 405.292 4.325 30 30 HIEC CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2O)c(C)c1 111487814 NJPMMKHZWZEGKI-GHVJWSGMSA-N 411.418 4.307 30 30 HIEC COc1c(CB2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C 203882436 PVWXBHZLVHWXJF-SYKKWBAMSA-N 400.324 4.461 30 30 HIEC COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(F)c(Cl)c2)cc1OC 4709060 HWUNONZSHLFULB-QOCHGBHMSA-N 408.882 4.302 30 30 HIEC COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(Cl)cc2C)cc1OC 1045140 KGLTYTXONXLISO-XDOYNYLZSA-N 404.919 4.471 30 30 HIEC Cc1nc(-c2ccc(Cl)cc2)sc1C(CS(=O)(=O)c1ccccc1)=NO 725274061 AZKXJPNLKNCEJE-UHFFFAOYSA-N 406.916 4.424 30 30 HIEC O=S(=O)(/N=C(/NCCc1ccccc1)Nc1cccc(Cl)c1)c1ccccc1 4366615 YEQSDSFPWGCHCQ-UHFFFAOYSA-N 413.930 4.329 30 30 HIEC CSc1nn(-c2ccccc2)cc1/C(N)=N/OC(=O)Nc1cccc(Cl)c1 4362485 KDBTYQQZCBOVNL-UHFFFAOYSA-N 401.879 4.117 30 30 HIEC COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc4c(c3)OCO4)c(C(C)=O)n1CC2 1035541 AZEHTBXERHPRPU-UHFFFAOYSA-N 416.433 4.198 30 30 HIEC CCCCCCCCCCCCCCCCCCN(C[C@H](O)CO)C[C@@H](O)CO 100308940 QCOZKOLXTLBJRT-PSWAGMNNSA-N 417.675 4.256 30 30 HIEC C#CCOC(=O)NC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1 3467897 NOGJMSMXUBYDJJ-UHFFFAOYSA-N 409.181 4.194 30 30 HIEC O=C(OCC(F)(F)F)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 72400662 RXCBHSJSTYMELN-UHFFFAOYSA-N 400.193 4.288 30 30 HIEC in-vitro CSc1nn(-c2ccccc2)cc1/C(N)=N/OC(=O)Nc1ccc(Cl)cc1 4362482 SBSFZADORYEHSK-UHFFFAOYSA-N 401.879 4.117 30 30 HIEC N/C(=N\OC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(Cl)cc1 4324014 FILVRDQLJRIGIO-UHFFFAOYSA-N 408.767 4.022 30 30 HIEC COc1c(Br)csc1C(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1 8618115 FULNORCGUMDWPZ-UHFFFAOYSA-N 423.210 4.015 30 30 HIEC COc1cc(C=CC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 2265276912 QMBQAUFXKZCNOT-UHFFFAOYSA-N 414.454 4.034 30 30 HIEC CCCCCCCCCCCCCCCC(=O)NCCCN(CCO)CCO 103843925 ODOPLSJHUSYCFN-UHFFFAOYSA-N 400.648 4.261 30 30 HIEC N/C(CSc1ncccc1C(F)(F)F)=N\OC(=O)Nc1cccc(Cl)c1 4365342 AJPOLUMZHIWDAD-UHFFFAOYSA-N 404.801 4.367 30 30 HIEC O=C(C=CN=c1ccc(I)c[nH]1)c1ccc(Cl)cc1Cl 2265278903 URHYXRHBYGZCRW-UHFFFAOYSA-N 419.049 4.223 30 30 HIEC O=C(O)[C@@H](C/N=C(/O)OCC1c2ccccc2-c2ccccc21)CC1CCOCC1 328598364 LUHIUFUMIGTUMO-QGZVFWFLSA-N 409.482 4.247 30 30 HIEC CCCCCCCCCCCC[N+](C)(C)CCN(CCCS(=O)(=O)O)C(C)=O 80233054 XTLJEWGAPAQKPI-UHFFFAOYSA-O 421.668 4.110 30 30 HIEC O=C1ON=C(c2ccccc2)/C1=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13467742 KOKWFERPGJZNCL-AFUMVMLFSA-N 401.266 4.453 30 30 HIEC CN(C)c1ccc(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 1041745 UCCQBANUNRSJGL-DJKKODMXSA-N 406.722 4.025 30 30 HIEC COc1cc(/C=N/N(C)C(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC 1024711 DHHYWDGOCSFHQV-SRZZPIQSSA-N 407.923 4.337 30 30 HIEC CN(C(=O)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccccc1 254443424 NBFUTRHFZTUZSC-UHFFFAOYSA-N 417.309 4.268 30 30 HIEC O=S(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F 114574053 SGNDVKSLHBEAEB-UHFFFAOYSA-N 414.176 4.114 30 30 HIEC Cc1ccc(CON/C=N/C(=O)N2OC[C@@H]3COc4ccc5ccccc5c4[C@H]32)cc1 98023271 DUYKQCWELCTMRL-CVDCTZTESA-N 417.465 4.315 30 30 HIEC CCCCCCCCCCCCCCN(CP(=O)(O)O)CP(=O)(O)O 100310402 ANMMXBKZQYAUII-UHFFFAOYSA-N 401.421 4.260 30 30 HIEC CN(CCC#N)c1ccc(/C=N\CCC/N=C/c2ccc(N(C)CCC#N)cc2)cc1 5208395 ZYKAGBUXMDZRMU-QFYPEMSYSA-N 414.557 4.314 30 30 HIEC COc1ccc(C(=O)ON=C2CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 254531926 CMBGPKUWBUDMMJ-MRXNPFEDSA-N 413.386 4.382 30 30 HIEC N/C(Cc1ccc(-c2csnn2)cc1)=N\OC(=O)c1cc(Cl)cc(Cl)c1 4389551 OVTDJXBKYGFFNE-UHFFFAOYSA-N 407.282 4.184 30 30 HIEC CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1[C@@H]2c1ccc(Cl)cc1 44137957 RBKWMAWCJHFKMW-HXUWFJFHSA-N 406.869 4.020 30 30 HIEC COC(=O)c1ccc(CO/N=C(\N)c2c(-c3c(Cl)cccc3Cl)noc2C)o1 13468985 JBLGEAVYBWKIBJ-UHFFFAOYSA-N 424.240 4.174 30 30 HIEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COB(O)O 196283082 QCJDCAOQAWDHMG-HXUWFJFHSA-N 402.381 4.138 30 30 HIEC COc1ccc(C(=NOC(=O)c2ccco2)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 263627172 YSKMMBKDDLGVEC-ROUUACIJSA-N 405.406 4.382 30 30 HIEC COc1ccc(C(=O)ON=C(c2ccccn2)[C@@H]2C[C@H]2c2ccc(OC)cc2)cc1 254813760 DQHSSEBQPVXARH-LEWJYISDSA-N 402.450 4.464 30 30 HIEC N/C(=N\OC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(OC(F)(F)F)cc1 4394504 ZUHCQQRCRLVPAB-UHFFFAOYSA-N 407.270 4.473 30 30 HIEC CC1(C)CN(Cc2ccccc2O)C(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119825 GASSYLHJBZBZAQ-GOSISDBHSA-N 404.388 4.099 30 30 HIEC O=C(O)[C@H](C/N=C(/O)OCC1c2ccccc2-c2ccccc21)CC1CCOCC1 328598363 LUHIUFUMIGTUMO-KRWDZBQOSA-N 409.482 4.247 30 30 HIEC N/C(CSc1ncccc1C(F)(F)F)=N/OC(=O)c1ccc(C(F)(F)F)cc1 12369752 XNVKFXBSTUCMEM-UHFFFAOYSA-N 423.338 4.341 30 30 HIEC Cc1ccc(S(=O)(=O)OCC[C@H]2CCN(C(=O)OC(C)(C)C)CC2(C)C)cc1 202168135 MUBZQEHNBKUQOL-QGZVFWFLSA-N 411.564 4.374 30 30 HIEC COc1ccc(C(=O)ON=C(c2ccccn2)[C@H]2C[C@H]2c2ccc(OC)cc2)cc1 254813763 DQHSSEBQPVXARH-SFTDATJTSA-N 402.450 4.464 30 30 HIEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ON1C(=O)c2ccccc2C1=O 1048682 RYTPZTGFZYOBSP-UHFFFAOYSA-N 417.204 4.325 30 30 HIEC CSc1nc(Oc2ccc(Cl)cc2C)cc(-n2nc(SC)c(C#N)c2N)n1 2182550 OQBMBBRLUOPLAG-UHFFFAOYSA-N 418.935 4.314 30 30 HIEC Cc1ccc2nc(SCC(=O)NCCc3c[nH]c4ccccc34)c(C#N)cc2c1 4848900 MMQIJGHQTYNJFU-UHFFFAOYSA-N 400.507 4.347 30 30 HIEC O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2265279594 CUHFJFYZJUXTLF-UHFFFAOYSA-N 417.373 4.439 30 30 HIEC C/C(CC(C)C)=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1 6615861 DBDIOCFIBUTOLS-GGPGUOJZSA-N 415.346 4.332 30 30 HIEC O=C1C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C(\Nc1ccccc1)c1ccccc1 100222983 BQYMBRDZBPTNBR-VXPUYCOJSA-N 402.837 4.306 30 30 HIEC COc1ccc(C(=O)ON=C(c2ccccn2)[C@@H]2C[C@@H]2c2ccc(OC)cc2)cc1 254813761 DQHSSEBQPVXARH-NHCUHLMSSA-N 402.450 4.464 30 30 HIEC CC(C)(C)OC(=O)C(=NNc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1F 1080680512 JVMRQBMSCQGNET-UHFFFAOYSA-N 412.870 4.020 30 30 HIEC CC1(C)CN(Cc2cccc(O)c2)C(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119827 UBXHJVXSLABPIA-GOSISDBHSA-N 404.388 4.099 30 30 HIEC C=C(CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)[C@H](Br)CC[C@]21C)[C@@H](O)CO 140389401 LWCMNEXXVMTKFW-STBDEUKGSA-N 403.401 4.043 30 30 HIEC CC(C)(C)OC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1 2265347428 QPDIIQCMDAGPDK-UHFFFAOYSA-N 401.234 4.029 30 30 HIEC Cc1ccc(S(=O)(=O)OCC[C@]2(O)CCc3cc(F)ccc3[C@@H]2C(C)C)cc1 96336633 ROTGKNXENPLVHL-FCHUYYIVSA-N 406.519 4.347 30 30 HIEC N#Cc1nc(O)n(-c2cccc(C(F)(F)F)c2)c(=N)c1N=CC=Cc1ccccc1 2265279774 QEMKCMBPLQHLLE-UHFFFAOYSA-N 409.371 4.364 30 30 HIEC Cc1cc(NC(=S)N/N=C/c2coc3ccccc3c2=O)ccc1Br 1042433 TVQCXZXKYADKRP-AWQFTUOYSA-N 416.300 4.184 30 30 HIEC Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C#N)c2ccc3c(c2)OCO3)cc1 1024887 RJCGKTIBSQPLBA-OAQYLSRUSA-N 420.490 4.180 30 30 HIEC CCCCCCCC/C=C/CCCCCCCC(=O)NCCNCCNCCN 111899247 WQTPDIMWAXFYPL-MDZDMXLPSA-N 410.691 4.278 30 30 HIEC C[Si](C)(C#CS(=O)(=O)C#C[Si](C)(C)Cc1ccccc1)Cc1ccccc1 205158334 VHBRKAIWWSSITK-UHFFFAOYSA-N 410.687 4.382 30 30 HIEC COc1ccc(C(=O)ON=Cc2ccc([S@@](=O)c3ccc(Cl)cc3)nc2)cc1 254392563 QXXPQPYSXABNSV-NDEPHWFRSA-N 414.870 4.101 30 30 HIEC aggregator C=C(C)C(=O)OCC[N+](C)(C)C[C@@H](O)COCCCCCCCCCCCC 111901947 QHEIPGQAGVCSIG-JOCHJYFZSA-N 400.624 4.481 30 30 HIEC CC1(C)CN(Cc2ccccc2O)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119824 GASSYLHJBZBZAQ-SFHVURJKSA-N 404.388 4.099 30 30 HIEC CSc1nn(-c2ccccc2)cc1/C(N)=N/OC(=O)c1ccc(Cl)cc1Cl 8648504 KZQOQDSNVUUCJD-UHFFFAOYSA-N 421.309 4.378 30 30 HIEC O=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccc(OCc2ccccc2)cc1 8636613 FJPIQXLBPNBTBX-JFLMPSFJSA-N 421.460 4.043 30 30 HIEC CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2c(O)ccc3ccccc23)c1 1037233 HEQRXXLBNJZCRT-PCLIKHOPSA-N 404.466 4.309 30 30 HIEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1Cl 1032300 PHZYKEDYNNVSJT-IBGZPJMESA-N 402.922 4.183 30 30 HIEC C/C(CC(C)C)=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1 18066323 DBDIOCFIBUTOLS-KHAGQWAKSA-N 415.346 4.332 30 30 HIEC COc1ccc(C(=O)NC(Nc2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)cc1 4343685 HLQIWIHWBKNFHP-UHFFFAOYSA-N 410.289 4.497 30 30 HIEC CC(=O)/C(=C\N=[S@](C)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 12367105 DIKPQPBRQIVAME-ZICVCWAASA-N 411.932 4.009 30 30 HIEC N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1csc(-c2cccnc2)n1 1040600 VPVPMIHIQLCYFF-VULFUBBASA-N 401.373 4.398 30 30 HIEC N/C(CSc1ccc(C(F)(F)F)cn1)=N\OC(=O)Nc1cccc(Cl)c1 4365243 NZBWIVCRTNDLMC-UHFFFAOYSA-N 404.801 4.367 30 30 HIEC CC(=O)c1ccc(N/N=C2\C(=O)C(C(=O)Nc3ccccc3)=Cc3ccccc32)cc1 4368860 MBKCKYCDJFMMND-NFFVHWSESA-N 409.445 4.310 30 30 HIEC Cc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(OC(F)(F)F)cc3)S2)cc1 1041420 LPWMBMGFAINFNE-OAHLLOKOSA-N 423.416 4.142 30 30 HIEC COc1ccc(NS(=O)(=O)c2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1 1024233 MRXPVZNUMFKYQT-UHFFFAOYSA-N 405.435 4.032 30 30 HIEC C#CC1(NS(=O)(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)CCCCC1 4323834 JKRJBXSDEDMWKJ-UHFFFAOYSA-N 416.524 4.360 30 30 HIEC N#Cc1nc(O)n(-c2ccccc2)c(=N)c1N=Cc1cccc(Oc2ccccc2)c1 254289162 DFCRQSDERJBNNK-UHFFFAOYSA-N 407.433 4.472 30 30 HIEC COc1c(CB2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@@]3(C)O2)cccc1C(=O)OC(C)(C)C 1565503767 PVWXBHZLVHWXJF-GCUZGZFTSA-N 400.324 4.461 30 30 HIEC COc1ccc(C(=O)ON=C(c2ccccn2)[C@H]2C[C@@H]2c2ccc(OC)cc2)cc1 254813762 DQHSSEBQPVXARH-RTWAWAEBSA-N 402.450 4.464 30 30 HIEC COC(=O)c1sccc1-c1ccc(/C=N/OCc2cc(F)cc3c2OCOC3)o1 3119760 MGZUBRXPQALLDR-GZIVZEMBSA-N 417.414 4.351 30 30 HIEC CCN1CCC[C@@H](Nc2cc(C)nc(N/C(N)=N\c3ccc(Cl)c(Cl)c3)n2)C1 31771300 ULEFBGMSKLBBKF-CQSZACIVSA-N 422.364 4.046 30 30 HIEC N#CC(CCCN1CCN(/N=C\c2cccnc2)CC1)(c1ccccc1)c1ccccc1 95913248 QFYKXKMYVYOUNJ-SWKFRHMKSA-N 423.564 4.323 30 30 HIEC N#Cc1ccc(C(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)s2)cc1 4394804 VFAWSCQSXINTJM-UHFFFAOYSA-N 406.414 4.466 30 30 HIEC COc1ccc(Br)c(C(=O)ONC(=O)c2ccc(Cl)c(Cl)c2)c1 1048675 XNZQJMTVRKJOTK-UHFFFAOYSA-N 419.058 4.266 30 30 HIEC CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC 36178999 XYSBQYUENLDGMI-KRWDZBQOSA-N 424.471 4.272 30 30 HIEC N/C(=N/OC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cc(Cl)c(N)c(Cl)c1 12369070 SNQSDGFMKLEYBE-UHFFFAOYSA-N 423.178 4.343 30 30 HIEC Cc1ccc(S(=O)(=O)/N=C(\O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 1030440 XNPPKVAMTZMTQX-UHFFFAOYSA-N 409.439 4.112 30 30 HIEC COc1c(CB2O[C@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C 203882450 PVWXBHZLVHWXJF-CNWOVPGOSA-N 400.324 4.461 30 30 HIEC COc1ccc(S(=O)(=O)Nc2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1 1024226 CAADDCTUAWFYBM-UHFFFAOYSA-N 405.435 4.032 30 30 HIEC C[C@H]1C/C(=N\Nc2ccc(Br)cc2)c2cc(Cl)ccc2S1(=O)=O 4709690 JNOSGALIRMRYIB-FRKRDKNOSA-N 413.724 4.485 30 30 HIEC Cc1ccc(CON/C=N/C(=O)N2OC[C@H]3COc4ccc5ccccc5c4[C@@H]32)cc1 3133113 DUYKQCWELCTMRL-AUSIDOKSSA-N 417.465 4.315 30 30 HIEC CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COP(=O)(O)O)NC(C)=O 59972937 HWPZKJVGDYNEAW-LOVRKWTRSA-N 421.515 4.219 30 30 HIEC COc1c(CB2O[C@H]3C[C@H]4C[C@@H](C4(C)C)[C@@]3(C)O2)cccc1C(=O)OC(C)(C)C 1565503768 PVWXBHZLVHWXJF-LCRZVWJLSA-N 400.324 4.461 30 30 HIEC Cc1nc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cs1 4394489 OYBVHYJAJSWUIT-UHFFFAOYSA-N 411.270 4.199 30 30 HIEC COc1cccc(C(=O)Nc2nnc(C(F)(F)C(F)(F)C(F)(F)F)s2)c1 4390823 AARKOBXZJDLMOQ-UHFFFAOYSA-N 403.279 4.088 30 30 HIEC C=C(C)C(=O)OCC[N+](C)(C)C[C@H](O)COCCCCCCCCCCCC 111901950 QHEIPGQAGVCSIG-QFIPXVFZSA-N 400.624 4.481 30 30 HIEC CC(C)(C)c1oncc1C(=O)O/N=C(/N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12369136 XCDAPZCDNIIOAI-UHFFFAOYSA-N 423.313 4.487 30 30 HIEC CSc1cccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3cccc(SC)c3)S2)c1 4709207 RFXXSXADWKIHOS-INIZCTEOSA-N 417.581 4.378 30 30 HIEC COc1cccc([C@@H]2NN(C)C(=S)S/C2=N/OC(=O)c2ccc(Cl)cc2)c1 12367424 LKPLOKRAYKKORS-SSPLZPMDSA-N 421.931 4.028 30 30 HIEC COc1ccc(C(=O)ON=Cc2ccc([S@](=O)c3ccc(Cl)cc3)nc2)cc1 254392562 QXXPQPYSXABNSV-MUUNZHRXSA-N 414.870 4.101 30 30 HIEC aggregator O=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1F 2151902 ODTKNOQMVUOGCZ-UHFFFAOYSA-N 419.293 4.481 30 30 HIEC CCOC(=O)c1cnc(O/N=C/c2ccc(Cl)cc2Cl)nc1C(F)(F)F 1027327 HYFRKXHAFZIWQL-GEVRCRHISA-N 408.163 4.392 30 30 HIEC COc1ccc(C(=O)ON=C2CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 254531924 CMBGPKUWBUDMMJ-INIZCTEOSA-N 413.386 4.382 30 30 HIEC C/C(=N\OC(=O)c1ccccc1)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C 1024396 YWMZUUSCWIALLQ-LGJNPRDNSA-N 402.376 4.484 30 30 HIEC Cc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(OC(F)(F)F)cc3)S2)cc1 1041422 LPWMBMGFAINFNE-HNNXBMFYSA-N 423.416 4.142 30 30 HIEC CSc1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N 20458727 NZTDQEZUATWDJJ-UHFFFAOYSA-N 409.323 4.411 30 30 HIEC