smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)CCSc1nc(O)c(C#N)c(-c2cccs2)n1 78663 WONCHQMMKNDVCN-UHFFFAOYSA-N 305.428 3.921 30 30 DHEC C=CCOc1nc(NCCCCCCCC)nc(OCC=C)n1 60257785 MDUQWAAJFNGFFY-UHFFFAOYSA-N 320.437 3.774 30 30 DHEC C=CCN1[C@H]2C[C@@]3(C)[C@@H](CCCC[C@@H]13)N[C@@H]2Cc1ccccc1 725712435 VTDNQTUBMAFKFO-XNTOXWQXSA-N 310.485 3.779 30 30 DHEC CO/N=C/C1=CCCN(C(=O)Oc2ccc(C(C)C)cc2)C1 1889908 BCRQFJUSADVDQY-WOJGMQOQSA-N 302.374 3.573 30 30 DHEC CC1(C)OB(C2CCN(Cc3ccccc3)CC2)OC1(C)C 209779950 HKSIDDUWMDWBOW-UHFFFAOYSA-N 301.239 3.745 30 30 DHEC COC(=O)c1scc(-c2ccc(F)cc2)c1N=CN(C)C 252475340 YQWRDAKBLUVDAP-UHFFFAOYSA-N 306.362 3.562 30 30 DHEC CC(=NOC(=O)c1ccccc1)c1c(C)nc2cc(C)ccn12 254514792 XTJHGDADCYOMCR-UHFFFAOYSA-N 307.353 3.532 30 30 DHEC Cc1ccc(N/C(=N/O)c2cnccc2C(F)(F)F)c(C)c1 18054981 BQZSWENGYNFBOL-UHFFFAOYSA-N 309.291 3.965 30 30 DHEC COc1ccc(C2=NN=CC2=NNc2cc(C)cc(C)c2)cc1 254348114 IPACIDFGBBVQJI-UHFFFAOYSA-N 306.369 3.569 30 30 DHEC CSc1nc2cc(C)nn2c(-c2ccccc2Cl)c1C#N 94791 NKIPXIXBIACELI-UHFFFAOYSA-N 314.801 3.952 30 30 DHEC CCCCCCCCCCCCCC1=NC(CO)(CO)CO1 111882940 NUADXXZZTZBHBO-UHFFFAOYSA-N 313.482 3.840 30 30 DHEC COc1cc(/N=C\c2ccc3c(c2)OCO3)c(OC)cc1Cl 18057619 WULUPRPIQJXLLC-LSCVHKIXSA-N 319.744 3.837 30 30 DHEC ON=C(Cc1nc2ccccc2n1C(F)F)c1ccccc1 606355901 UZKNCWWTXPZHJE-UHFFFAOYSA-N 301.296 3.852 30 30 DHEC C[C@@]1(O)[C@H]2O[C@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O 31460337 BVPQNAFPYBTVSY-WOZUAGRISA-N 316.356 3.822 30 30 DHEC Clc1ccc(NN=C(c2ccccc2)c2ccccn2)nc1 575448922 YHHFKWKMXWRVTJ-UHFFFAOYSA-N 308.772 3.995 30 30 DHEC C#C[C@@]1(O)CCC2=C3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC 96030430 PIGNQOCLJHWTGZ-IDPBPBMLSA-N 310.437 3.947 30 30 DHEC in-vitro CCCCCCCCCCCC[N+](C)(C)CCOCCO 111903751 SZNWGQDZYCNQJL-UHFFFAOYSA-N 302.523 3.993 30 30 DHEC C#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 108646957 KNSMJCLAGHJHGW-MRXNPFEDSA-N 305.385 3.576 30 30 DHEC COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(N(C)C)cc1)C2 2265241348 HDVCLPMRJWHUAA-UHFFFAOYSA-N 323.392 3.592 30 30 DHEC C#CCCCCCCCCCCCC(=O)C[C@H](O)COC(C)=O 8681541 HZHSVQVECJXVRP-IBGZPJMESA-N 324.461 3.794 30 30 DHEC endogenous,in-man O=[N+]([O-])c1ccc(N/N=C(/Br)c2ccccc2)cc1 15444263 BNXSRUVQYMMQEZ-DTQAZKPQSA-N 320.146 3.763 30 30 DHEC N#Cc1c(F)cccc1NC1CCN(Cc2ccccc2)CC1 139174 VKALFKHZVOJYKX-UHFFFAOYSA-N 309.388 3.774 30 30 DHEC COC(=O)c1sccc1NC=C(C(C)=O)c1ccccc1 2265271988 WMPMSTVWVFPFMC-UHFFFAOYSA-N 301.367 3.577 30 30 DHEC C[C@]12CC=C3C4=C(CC[C@H]3[C@H]1CC[C@]2(O)CC#N)CC(=O)CC4 96030830 WUQMVSOZWZOUJR-ZRNYENFQSA-N 311.425 3.837 30 30 DHEC in-vitro Cc1cccc(N(CCC#N)CCOC(=O)c2ccccc2)c1 199987299 YIIVJBSHMGSANU-UHFFFAOYSA-N 308.381 3.572 30 30 DHEC C/C(=N/OC(=O)Nc1ccccc1C)c1ccc2c(c1)CCO2 4361959 MHOWZSJEZLCKQA-MOSHPQCFSA-N 310.353 3.903 30 30 DHEC N#Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N 110937 YJHMXFBILMSTSZ-UHFFFAOYSA-N 321.089 3.652 30 30 DHEC N#C[C@H](NC(=S)Nc1cccc(Cl)c1)c1ccccc1 165184 CRVCIUBIYNVKQZ-AWEZNQCLSA-N 301.802 3.891 30 30 DHEC CCCCCC[C@H](F)CNOC(=O)c1cccc([N+](=O)[O-])c1 223712398 JTXIMFRJHPANLO-ZDUSSCGKSA-N 312.341 3.565 30 30 DHEC CN(C)CCC(C#N)(CCN(C)C)c1cccc2ccccc12 31622836 XWPNRSURJHKLRM-UHFFFAOYSA-N 309.457 3.505 30 30 DHEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)/C(=C/O)C[C@@]43C)[C@H]1CC[C@@H]2O 2265351971 WBQHPGBBOIFJLF-KRQLOACXSA-N 316.441 3.931 30 30 DHEC N#CC(C#N)=NNc1c(Cl)cc(C(F)(F)F)cc1Cl 110945 QVAHKXTXSKVRRO-UHFFFAOYSA-N 307.062 3.827 30 30 DHEC C/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1cccnc1 138453 MSOQPACSFHMKQY-KEBDBYFISA-N 308.259 3.681 30 30 DHEC COC(=O)c1sc(SC)c(C#N)c1-c1ccc(OC)cc1 124893 UKHHLAKFANHSTN-UHFFFAOYSA-N 319.407 3.804 30 30 DHEC O=C(/C(=N/N=C/c1ccccn1)c1ccccc1)c1ccccc1 4709268 AVHRFSVMNLSRJX-FZSPQHILSA-N 313.360 3.788 30 30 DHEC N#Cc1c(-c2cccnc2)cc(-c2ccc(Cl)cc2)[nH]c1=O 159087 BOTGXWCGKOWBBC-UHFFFAOYSA-N 307.740 3.629 30 30 DHEC CC(C)(C)c1csc(N/N=C/c2ccc3c(c2)OCO3)n1 4300222 GUWZIRQNCJBTHW-FRKPEAEDSA-N 303.387 3.615 30 30 DHEC N#CC(c1ccccc1)(c1ccccc1)c1ccc([N+](=O)[O-])cn1 116380612 VSWGNEWAUUZFIR-UHFFFAOYSA-N 315.332 3.848 30 30 DHEC C=CCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1 2075834 NGUHSFSWLAIZMJ-GHRIWEEISA-N 305.333 3.596 30 30 DHEC CC(=NOC(=O)NC(C)C)c1sc(-c2ccccc2)nc1C 254443171 UFNAEUOXECFKRF-UHFFFAOYSA-N 317.414 3.977 30 30 DHEC CC1(C)CC(=O)C=C(Sc2ccc(C#N)cc2[N+](=O)[O-])S1 126170 LCYOYGCMOWJJHW-UHFFFAOYSA-N 320.395 3.885 30 30 DHEC CCOC(=O)c1noc(C)c1/C(C)=N/Nc1ccccc1Cl 4394606 COMICKVXMULBIK-RQZCQDPDSA-N 321.764 3.649 30 30 DHEC CCc1ccc(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1 393772818 IDFQULBFKNPROR-UHFFFAOYSA-N 300.129 3.567 30 30 DHEC COc1nc2c(c(-c3cccs3)c1C#N)C(=O)c1ccccc1-2 79778 VAJWHIXIFFMMQH-UHFFFAOYSA-N 318.357 3.902 30 30 DHEC N/C(Cc1cccc2ccccc12)=N\OC(=O)c1ccccc1 4392895 KRYNAAZXPDVAMS-UHFFFAOYSA-N 304.349 3.512 30 30 DHEC COC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1 123508 QKVAHUYOCBLAGW-UHFFFAOYSA-N 314.410 3.845 30 30 DHEC COc1cc(/N=C/c2ccc3c(c2)OCO3)c(OC)cc1Cl 100255965 WULUPRPIQJXLLC-QGMBQPNBSA-N 319.744 3.837 30 30 DHEC Clc1ccc(-c2csc(N/N=C\c3cc[nH]n3)n2)cc1 66343681 QJOJVBRLUJPVKI-APSNUPSMSA-N 303.778 3.633 30 30 DHEC CC(=O)C1=C(O)C(=O)N(c2cccc(F)c2)[C@H]1C1CCCCC1 34041558 NGFYMFTXWASWKN-INIZCTEOSA-N 317.360 3.522 30 30 DHEC COC(=O)c1scc(-c2cccc(F)c2)c1N=CN(C)C 1080680514 MQBJCGLLSFMDNR-UHFFFAOYSA-N 306.362 3.562 30 30 DHEC COc1ccc(C=Nc2cc([N+](=O)[O-])ccc2C)cc1OC 254853342 PDIQEQBIOBNTHV-UHFFFAOYSA-N 300.314 3.671 30 30 DHEC O=C1C=CC(=Nc2ccc3c(c2)Nc2ccccc2[S@@]3=O)C=C1 142021128 UOYOZMLYHNJCBB-HSZRJFAPSA-N 320.373 3.678 30 30 DHEC N#CCCN(Cc1ccco1)C(=O)Nc1ccc(Cl)cc1 3046258 PUVXIFKGKISBNU-UHFFFAOYSA-N 303.749 3.881 30 30 DHEC CON=Cc1cc([N+](=O)[O-])ccc1Sc1cccc(OC)c1 254292506 MHBCLRVCDQPCSI-UHFFFAOYSA-N 318.354 3.735 30 30 DHEC C=CCN(Cc1ccccc1)c1cc(NC(C)=O)ccc1OC 223502633 ITMPMEVXDDANBV-UHFFFAOYSA-N 310.397 3.846 30 30 DHEC CC(C)CC(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21 254382767 YUMBXMNVAVLQON-UHFFFAOYSA-N 322.364 3.658 30 30 DHEC Cc1ccc(NC(=S)N(CCC#N)CCc2ccccn2)cc1 4307158 TWYREBDIBJDNMI-UHFFFAOYSA-N 324.453 3.545 30 30 DHEC C=CCn1c(S)nnc1-c1cc(-c2ccccc2)sc1N 13658526 XGDLNAPVTBVLGM-UHFFFAOYSA-N 314.439 3.731 30 30 DHEC Cc1ccc(N/N=C(/Cl)C(=O)OCc2ccccc2)cc1 100138442 RIADLAWXBAWXSL-XDJHFCHBSA-N 302.761 3.703 30 30 DHEC CC(C)(c1ccc(C[C@@H]2CO2)cc1)c1ccc(C[C@@H]2CO2)cc1 115668370 XRCKYOARSSVJJM-WOJBJXKFSA-N 308.421 3.895 30 30 DHEC CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](B2OC(C)(C)C(C)(C)O2)C1 257954071 GAEQSFTYQBVALG-VXGBXAGGSA-N 311.231 3.526 30 30 DHEC O=C1CS/C(=N\c2ccc(Cl)cc2)N1Cc1ccco1 13120015 ZVPBSQJAXFCKGQ-PEZBUJJGSA-N 306.774 3.696 30 30 DHEC CC(=O)CC/C=C(C)/C=C/C1=C(C)C(=O)CC[C@]1(C)C(=O)O 14823749 AUOKEERYXZUYBN-YEOBPPCSSA-N 304.386 3.628 30 30 DHEC N#Cc1c(-c2ccc(F)cc2)c2c([nH]c1=O)-c1ccccc1OC2 13657819 VKTTZYDUPPEKOB-UHFFFAOYSA-N 318.307 3.612 30 30 DHEC C=CCc1c(CCC)nc(SCc2ccc(F)cc2)[nH]c1=O 18152204 KRCKWFBAKBBIRS-UHFFFAOYSA-N 318.417 3.882 30 30 DHEC CON=CC(C=NOC)=C(O)c1ccc(-c2ccccc2)cc1 254414347 IEHXSGITESMQLD-UHFFFAOYSA-N 310.353 3.887 30 30 DHEC Cc1onc(-c2ccccc2)c1NC(=O)N(CCC#N)C(C)C 4325263 BAYQIZVLUFYROJ-UHFFFAOYSA-N 312.373 3.806 30 30 DHEC COc1cc(C[C@H](C#N)C=Nc2ccccc2)cc(OC)c1OC 2265281859 LCCQSJJEHMRZSF-OAHLLOKOSA-N 324.380 3.797 30 30 DHEC COc1cc(C[C@@H](C#N)C=Nc2ccccc2)cc(OC)c1OC 2265281858 LCCQSJJEHMRZSF-HNNXBMFYSA-N 324.380 3.797 30 30 DHEC C/C(=N\OC(=O)c1ccccc1)c1cc(-c2ccccc2)no1 13469688 QVUMIJOPGFVLEC-CPNJWEJPSA-N 306.321 3.923 30 30 DHEC N#C[C@@H](NC(=S)Nc1cccc(Cl)c1)c1ccccc1 165179 CRVCIUBIYNVKQZ-CQSZACIVSA-N 301.802 3.891 30 30 DHEC N#Cc1cccnc1SCCOC(=O)c1cccc(Cl)c1 3118375 ZDGWCRGAGGLCGN-UHFFFAOYSA-N 318.785 3.556 30 30 DHEC CN(C)C=CC(=O)C(=Cc1ccccc1)Oc1ccc(C#N)cc1 2265269979 KMIDGVQYIXVSIO-UHFFFAOYSA-N 318.376 3.623 30 30 DHEC C/C(=N\OC(=O)c1c(F)cccc1F)c1c(F)cccc1F 138679 LVCKGJUNWOSGCN-DNTJNYDQSA-N 311.234 3.824 30 30 DHEC O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)cc(Cl)c2)nc1 4364122 QAXDKXHPEDBRBB-OMCISZLKSA-N 311.128 3.743 30 30 DHEC CCCCCC#CC#CC[C@H](O)CCCCCCC(=O)OC 198650493 GVEYXJUTMUGYCS-SFHVURJKSA-N 306.446 3.838 30 30 DHEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2 4096499 CNIXJDVUMXTEKX-DZBHQSCQSA-N 302.414 3.814 30 30 DHEC in-vitro CC(=O)ON(C(C)=O)c1ccc(Sc2ccccc2)cc1 5159916 RQCGYFGYSRBVDU-UHFFFAOYSA-N 301.367 3.669 30 30 DHEC O=[N+]([O-])c1ccc(OC(F)(F)C(F)(F)C(F)(F)F)cc1 12481186 WWIOFXKRADGKJG-UHFFFAOYSA-N 307.121 3.764 30 30 DHEC in-vitro O=C(Nc1ccccc1Cl)/C(Cl)=N\Nc1ccccc1 95696959 ZNWWYDBUQCQAJY-CPNJWEJPSA-N 308.168 3.943 30 30 DHEC C=C[C@](C)(CCC=C(C)C)O[C@@H](O)[C@@H](O)Cc1ccccc1 238790561 WTNYNCBDCVFIKY-IPMKNSEASA-N 304.430 3.616 30 30 DHEC CC1(C)OB(c2ccsc2[Si](C)(C)C(C)(C)C)OC1(C)C 604936626 NBIXVKMPZIAMDK-UHFFFAOYSA-N 324.371 3.763 30 30 DHEC CC(=O)/C(=N/Nc1ccccc1Cl)C(=O)c1ccccc1 123156 VLAWULUMJYTMPD-CYVLTUHYSA-N 300.745 3.580 30 30 DHEC CC(C)(C)NC(=S)N/N=C/c1c(Cl)cccc1Cl 13658821 AQFNICVBXIOIHZ-VIZOYTHASA-N 304.246 3.590 30 30 DHEC CC(C)(C)OC(=O)NCC/N=C/c1ccc(Cl)cc1Cl 3078891 ZAZMZJALRFTGMH-RQZCQDPDSA-N 317.216 3.937 30 30 DHEC O=[N+]([O-])c1cccc(/C=N/Nc2c(Cl)cncc2Cl)c1 4382541 KCZZIYCUTXJROW-FZSIALSZSA-N 311.128 3.743 30 30 DHEC FC1(F)O[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 111853841 ZCPSRQQUNLMQMM-SCSAIBSYSA-N 316.041 3.743 30 30 DHEC N#Cc1c(N2CCSCC2)nsc1-c1ccccc1Cl 172613 JMYSAVAHHLHBSJ-UHFFFAOYSA-N 321.858 3.888 30 30 DHEC Cc1ccc(S(=O)(=O)OCCO[C@@H]2C/C=C/CCCC2)cc1 2265352343 OSQZZCXYMNXFNS-LLCTXKFZSA-N 324.442 3.606 30 30 DHEC O=C(Nc1ccc(Cl)cc1)O/N=C/c1ccc2c(c1)CCO2 168425 LFNDPZLSDWSWLS-VCHYOVAHSA-N 316.744 3.858 30 30 DHEC C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3C(=C)C[C@@]21C 96030191 VBLPWTJRPURMLR-MFHSYZQISA-N 310.437 3.659 30 30 DHEC in-vitro CCCCCCCO[C@H]1CCC(=O)N1C(=O)c1ccccc1 1542348 GLWPMHBOGXUFSF-KRWDZBQOSA-N 303.402 3.762 30 30 DHEC CC(C)(C)c1cc(C=CC(=O)C(=O)O)cc(C(C)(C)C)c1O 2265364239 XIQDGAUDNMVMCD-UHFFFAOYSA-N 304.386 3.654 30 30 DHEC C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(C[C@@H](O)CC1)C[C@H]3C 22061269 YLEUWNOTNJZCBN-XAAPQAIWSA-N 314.469 3.674 30 30 DHEC in-vitro CCCCCCCC(=O)NCCNC(=O)CCCCCCC 100068826 ZKEDCOQHFGQDFW-UHFFFAOYSA-N 312.498 3.940 30 30 DHEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CS)[C@@H]1CCC2=O 5138855 KNNWZTLIWIMQIQ-BGJMDTOESA-N 318.482 3.997 30 30 DHEC CC1(C)CC(=O)c2c(NCc3ccco3)sc(C#N)c2C1 148901 OELFRKXRVLKMSJ-UHFFFAOYSA-N 300.383 3.980 30 30 DHEC CC(C)(C)OC(=O)N[C@H]1CC[C@H](B2OC(C)(C)C(C)(C)O2)C1 257954070 GAEQSFTYQBVALG-RYUDHWBXSA-N 311.231 3.526 30 30 DHEC C=CCOc1c(OC)cc(C(=O)N(C(C)C)C(C)C)cc1OC 1847641 XUNNBYRBYWXVFB-UHFFFAOYSA-N 321.417 3.528 30 30 DHEC C[C@]12CC=C3C4=C(CC[C@H]3[C@H]1CC[C@@]2(O)CC#N)CC(=O)CC4 96030831 WUQMVSOZWZOUJR-YSTOQKLRSA-N 311.425 3.837 30 30 DHEC in-vitro C=CCSc1nnc(-c2ccc(C(F)(F)F)cn2)s1 4394801 CGODIUJNGGEOHR-UHFFFAOYSA-N 303.334 3.897 30 30 DHEC C=CCCCCNC(=O)CCCCCCCCCCC(N)=O 5157722 KCJCDNRXZVJGMM-UHFFFAOYSA-N 310.482 3.845 30 30 DHEC CC(=O)c1ccc(C#CCOC(=O)c2ccc(Cl)cc2)s1 3137757 HZLRUJNWJLHIBD-UHFFFAOYSA-N 318.781 3.813 30 30 DHEC N/C(Cc1cccc2ccccc12)=N\OC(=O)Nc1ccccc1 4392978 BIMISUHNUKJSQZ-UHFFFAOYSA-N 319.364 3.903 30 30 DHEC Cc1cc(C(=C2C=CC(=O)C=C2)c2ccc(O)cc2)ccc1O 100487288 TWNIXJJSBDRPSN-UHFFFAOYSA-N 304.345 3.903 30 30 DHEC CCN(CC)c1ccc(N/N=C2\C(=O)C=Cc3ccccc32)cc1 4347724 XRTFOOCIJLGYGH-XDOYNYLZSA-N 319.408 3.945 30 30 DHEC C=C[C@H]1CN2CC[C@H]1C[C@H]2Cc1ccnc2ccc(OC)cc12 5141302 VZRLVENHGDTDDU-ZOBUZTSGSA-N 308.425 3.682 30 30 DHEC C=C[C@](C)(CCC=C(C)C)O[C@H](O)[C@@H](O)Cc1ccccc1 238790563 WTNYNCBDCVFIKY-GBESFXJTSA-N 304.430 3.616 30 30 DHEC O=C(C#Cc1ccccc1)Nc1ccc(OC(F)(F)F)cc1 103386 USNLMOAAEHVNBV-UHFFFAOYSA-N 305.255 3.575 30 30 DHEC Cc1ccc2c3c1C(=O)CCC(C)(C)[C@]3(O)C(=O)C(C(C)C)=C2 102454764 MUJJQHLMQIRQHY-HXUWFJFHSA-N 312.409 3.807 30 30 DHEC biogenic c1ccc(C(O/N=C2/CN3CCC2CC3)c2ccccc2)cc1 17144032 QBQZCWNJZPUFGJ-VZCXRCSSSA-N 306.409 3.874 30 30 DHEC Oc1ccccc1/C=N/C[C@H]1CCC[C@@H]1/N=C/c1ccccc1O 238791007 SQWPYVWIMWPZGC-IBHHYJEZSA-N 322.408 3.805 30 30 DHEC N#Cc1c(-c2ccc(F)cc2)c2c([nH]c1=O)-c1ccccc1CC2 159924 AWRJSMZVEMJRAN-UHFFFAOYSA-N 316.335 3.818 30 30 DHEC O=C(Nc1ccccc1)/C(Cl)=N\Nc1ccc(Cl)cc1 100340073 YZQTTYMUOMQDEB-CPNJWEJPSA-N 308.168 3.943 30 30 DHEC C#Cc1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 105101 KUROVBFUZZQNCE-UHFFFAOYSA-N 316.143 3.775 30 30 DHEC N#CCCN(Cc1cccs1)C(=O)c1ccc(Cl)cc1 4325332 YHSKRUJUVJXGOE-UHFFFAOYSA-N 304.802 3.958 30 30 DHEC CSC(=NC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C 382607005 UQWHBUZJEFLAHC-UHFFFAOYSA-N 304.412 3.507 30 30 DHEC N#C/C(=N\Nc1ccc(F)cc1)C(=O)c1ccccc1Cl 139015 OJDZJMYAEPGCOC-XSFVSMFZSA-N 301.708 3.653 30 30 DHEC CC(C)(C)C(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21 254605790 BLRVDLWNFSQTTE-UHFFFAOYSA-N 322.364 3.658 30 30 DHEC N#CCc1ccc(/N=C/c2cc(Br)ccc2O)cc1 67107 SFWKIXVREHSUAF-VCHYOVAHSA-N 315.170 3.971 30 30 DHEC N/C(=N\OC(=O)c1sccc1Cl)c1ccc(Cl)cc1 4324011 PVVOIYZYJNXBEQ-UHFFFAOYSA-N 315.181 3.532 30 30 DHEC C/C(=N/OC(=O)Nc1cccc(C)c1)c1ccc2c(c1)CCO2 12367241 AGLUWWAEEQRWMF-MOSHPQCFSA-N 310.353 3.903 30 30 DHEC COc1ccccc1NC(=O)c1ccc(C#Cc2ccccc2)o1 170554 LSKOTYCFZZHYOR-UHFFFAOYSA-N 317.344 3.940 30 30 DHEC Cc1cc(/C(N)=N/OC(=O)c2ccccc2)c(-c2ccccc2)o1 4390691 FQCBJEKNMABKEW-UHFFFAOYSA-N 320.348 3.732 30 30 DHEC CN(C)c1ccc([C@@H]2C[C@]2(C#N)c2ccc([N+](=O)[O-])cc2)cc1 5140596 WQAFEGBITDYAKW-ROUUACIJSA-N 307.353 3.610 30 30 DHEC N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1ccsc1 108559 PCLHKGUXLPVCAI-UDWIEESQSA-N 323.299 3.941 30 30 DHEC C=C[C@H]1CNCC[C@H]1CCCc1ccnc2ccc(OC)cc12 1841490 XFXANHWIBFMEOY-JKSUJKDBSA-N 310.441 3.978 30 30 DHEC in-man CC1(C)OB(c2ccc(C=Nc3ccccc3)cc2)OC1(C)C 255997339 QOACLCIBJOVFJC-UHFFFAOYSA-N 307.202 3.736 30 30 DHEC CON=Cc1ccc(Oc2cccc(C)c2C)c([N+](=O)[O-])c1 254847192 WIFQRCJQDIBQFC-UHFFFAOYSA-N 300.314 3.984 30 30 DHEC CC(=O)C1=C(O)C(=O)N(c2ccccc2F)[C@H]1C1CCCCC1 95937521 GFAZOCRXWIIRCQ-INIZCTEOSA-N 317.360 3.522 30 30 DHEC CC(C)(c1ccc(C[C@H]2CO2)cc1)c1ccc(C[C@H]2CO2)cc1 115668375 XRCKYOARSSVJJM-PMACEKPBSA-N 308.421 3.895 30 30 DHEC CC1(C)OB(c2cc(C(F)F)cc(C(F)(F)F)c2)OC1(C)C 2265385663 YVUKDLANUGOAHP-UHFFFAOYSA-N 322.082 3.942 30 30 DHEC CC(=NOC(=O)c1ccc(C)cc1)c1c(C)nc2cc(C)ccn12 254405183 FBTJDSATSRILPD-UHFFFAOYSA-N 321.380 3.841 30 30 DHEC COc1ccc(-c2cc(=S)sc(N)c2C#N)cc1OC 106803 YHVBUKLJGDRPRO-UHFFFAOYSA-N 304.396 3.616 30 30 DHEC CNc1ncc(C(=O)CC=NOCc2ccc(Cl)cc2)s1 254510557 DLHOHHLZHKSMJQ-UHFFFAOYSA-N 323.805 3.614 30 30 DHEC N#Cc1c(-c2cccnc2)c2c([nH]c1=O)-c1ccccc1SC2 159718 HHSLTISAGULVMZ-UHFFFAOYSA-N 317.373 3.581 30 30 DHEC CO/C=C1\C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O 142075905 NOXMCZODAUXMRD-AMOMLQDXSA-N 312.409 3.958 30 30 DHEC CC1(C)OB(C=C2CC(OCc3ccccc3)C2)OC1(C)C 716182266 PKHKYUXPWIELON-UHFFFAOYSA-N 300.207 3.923 30 30 DHEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)/C(=C/O)C[C@@]43C)[C@@H]1CC[C@H]2O 204883793 WBQHPGBBOIFJLF-CZDQTLLKSA-N 316.441 3.931 30 30 DHEC C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1C2=O)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C 118913183 VGUTUSVKXLWMPF-RZSXWSLZSA-N 310.437 3.799 30 30 DHEC in-vitro N#CCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1 3185822 LGIJQKMRJPKRCK-UHFFFAOYSA-N 313.401 3.938 30 30 DHEC CC1SCC(=NOC(=O)c2ccc(Cl)cc2)CS1 141507 LDNGUKMKCLTFAG-UHFFFAOYSA-N 301.820 3.679 30 30 DHEC C/N=c1\scc(C)n1/N=C/c1c(Cl)cccc1Cl 4710016 BWXPBZUBAGTMSS-RTCPXROQSA-N 300.214 3.578 30 30 DHEC N#Cc1ccc(C/N=C/c2cc(Br)ccc2O)cc1 1045199 ZEMVQDHBESIRQO-VCHYOVAHSA-N 315.170 3.645 30 30 DHEC CNC(=O)c1cccc2cccc([S@+]3OCc4ccccc43)c12 12339472 BKTGRPGVNHHAHC-HSZRJFAPSA-O 322.409 3.681 30 30 DHEC C=CCN1[C@H]2C[C@]3(C)[C@@H]1CCCC[C@H]3N[C@@H]2Cc1ccccc1 725712434 VTDNQTUBMAFKFO-TXVWBRJLSA-N 310.485 3.779 30 30 DHEC CCOC(=O)c1ccc(Cl)c(/N=C/c2ccccc2O)c1 72538 FNOCBGDLQHZUGJ-VCHYOVAHSA-N 303.745 3.973 30 30 DHEC COC(=O)c1ccc(N=Cc2cc(Cl)ccc2O)c(F)c1 254866427 HWTSNMXWZKPMOA-UHFFFAOYSA-N 307.708 3.722 30 30 DHEC CON=C1c2ccccc2-c2nnc(-c3ccc(C)cc3)cc21 2265278843 DADWROKUHMDPIL-UHFFFAOYSA-N 301.349 3.831 30 30 DHEC CN(C)c1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N 132166 RECRZIACDVXNLL-UHFFFAOYSA-N 300.365 3.748 30 30 DHEC CC(=NOC(=O)c1cccc(C(F)(F)F)c1)c1nccs1 254866498 KYRRLQAPDYPSQJ-UHFFFAOYSA-N 314.288 3.743 30 30 DHEC O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3csnn3)cc2)cc1 106649 PBVHHOGDWWXELF-CXUHLZMHSA-N 310.338 3.864 30 30 DHEC COc1cccc(-c2onc3ccc(C(=O)C=CN(C)C)cc23)c1 2265276528 UURCKJAAKGOTEI-UHFFFAOYSA-N 322.364 3.761 30 30 DHEC C=CCN1[C@H]2C[C@@]3(C)[C@H](CCCC[C@H]13)N[C@@H]2Cc1ccccc1 725712433 VTDNQTUBMAFKFO-SYAJIYQZSA-N 310.485 3.779 30 30 DHEC c1ccc(COC[C@@H]2[C@H](OCc3ccccc3)C[C@@H]3O[C@@H]32)cc1 256013910 YPDRJNPIGFCETD-YSTOQKLRSA-N 310.393 3.576 30 30 DHEC in-vitro CC(=O)C1=C(O)C(=O)N(c2cccc(F)c2)[C@@H]1C1CCCCC1 34041557 NGFYMFTXWASWKN-MRXNPFEDSA-N 317.360 3.522 30 30 DHEC C#C[C@]1(O)CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC 3053828 LYRBZVWRTAFWPO-QHOCJJNXSA-N 312.453 3.883 30 30 DHEC in-vitro CCNC(=O)ON=C(C)c1sc(-c2ccccc2)nc1C 254839128 BMFTYKJCWDFBBX-UHFFFAOYSA-N 303.387 3.589 30 30 DHEC C=C/C(=C/C=C1\C(=O)ON=C1CCC)c1c(CCC)noc1O 263583877 DAVJHCGSDXYRAS-HWAYABPNSA-N 316.357 3.541 30 30 DHEC CCCCCCCCCCCCOC[C@@H](O)COCCCO 111896549 BDPHCHLBRFZWBU-GOSISDBHSA-N 318.498 3.684 30 30 DHEC C[C@]1(O)[C@H](O)c2cc3ccc4cccc5ccc(c2[C@H]2O[C@H]21)c3c45 256407932 BVPQNAFPYBTVSY-NCYKPQTJSA-N 316.356 3.822 30 30 DHEC CN(C)/C=C/C(=O)c1cc(-c2ccc(Cl)cc2Cl)no1 124010 URJNJLSKXRDSNN-AATRIKPKSA-N 311.168 3.906 30 30 DHEC O=C(O/N=C\c1ccccc1OC(F)(F)F)c1ccsc1 4709751 QMGDZIQYOKGNOI-IDUWFGFVSA-N 315.272 3.838 30 30 DHEC N/C(=N\OCc1c(F)cccc1Cl)c1ccc(Cl)cc1 8552695 PIOIDRNURAIQDD-UHFFFAOYSA-N 313.159 3.970 30 30 DHEC Cc1ccsc1/C=C/C(=O)O/N=C(\N)c1ccc(Cl)cc1 4323998 KYQYUPGPQHTWSS-VOTSOKGWSA-N 320.801 3.587 30 30 DHEC CC1(C)OB(c2cccc3ccc(F)c(Cl)c23)OC1(C)C 1857792599 MZNNURGZZLEDIU-UHFFFAOYSA-N 306.573 3.932 30 30 DHEC CON=Cc1c(Sc2ccc(C)cc2)nc2sccn12 254345048 GIICOXHORPXTLI-UHFFFAOYSA-N 303.412 3.836 30 30 DHEC CN(C)C=CC(=CC(=O)C(F)(F)F)Nc1ccc(Cl)cc1 2265276923 UZSNOSYPUBGWDN-UHFFFAOYSA-N 318.726 3.843 30 30 DHEC O=C(/C=C/S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 68528 JQUIAFRAJYJJPD-MDZDMXLPSA-N 324.760 3.649 30 30 DHEC C=CC[C@@](CCN(CC)CC)(C(=O)OCC)c1ccccc1 5650097 QSZYQIVLOSDTSM-IBGZPJMESA-N 303.446 3.796 30 30 DHEC CCCCCCCCCCCCNCCCNCC(=O)O 111423129 FDKNTODVCFVEDJ-UHFFFAOYSA-N 300.487 3.561 30 30 DHEC Cc1ccccc1NC(=O)N(Cc1cccs1)C(=O)CC#N 171058 QYTUJMPHFZSQJR-UHFFFAOYSA-N 313.382 3.531 30 30 DHEC O=S(=O)(/N=C(/Cl)c1ccccc1)c1ccc(Cl)cc1 4801676 JMSIBHGFTPRKEN-DTQAZKPQSA-N 314.193 3.714 30 30 DHEC COc1ccc(N(C)/N=C/C2=[N+](C)c3ccccc3C2(C)C)cc1 5456685 VRAOBFWNUBUCRN-UHFFFAOYSA-N 322.432 3.823 30 30 DHEC CCCCCCCO[C@@H]1CCC(=O)N1C(=O)c1ccccc1 14089309 GLWPMHBOGXUFSF-QGZVFWFLSA-N 303.402 3.762 30 30 DHEC C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100039152 XBZLJCYNLZUIGP-UHFFFAOYSA-N 318.135 3.574 30 30 DHEC COC(OC)c1ccc(C#N)c(SCc2ccccc2)n1 123515 DOCVLBFSNORPPT-UHFFFAOYSA-N 300.383 3.537 30 30 DHEC CCOC(=O)c1ccc(/N=C(\N)SCc2ccccc2)cc1 4347960 QKOZSDHNEWYNAN-UHFFFAOYSA-N 314.410 3.743 30 30 DHEC Cc1csc(C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)c1 4324057 AHNKRXVTJPVKBZ-UHFFFAOYSA-N 316.426 3.831 30 30 DHEC Cc1cc(C)c(/N=C2\SCC(=O)N2Cc2ccco2)c(C)c1 18118715 KVJGUWFBDWLRKA-ZCXUNETKSA-N 314.410 3.968 30 30 DHEC CSc1nnc(/N=C/c2c(O)ccc3ccccc23)s1 104673 WCLZIINOSSSFTG-OVCLIPMQSA-N 301.396 3.869 30 30 DHEC COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1 20647 URXUAYQZIDJXGT-UHFFFAOYSA-N 313.397 3.921 30 30 DHEC Cc1cnc(/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)[nH]1 101444603 ZJKGCCOXACFWBE-XYOKQWHBSA-N 324.211 3.810 30 30 DHEC Cc1c(C)c(C)c(CSc2nnc(CC#N)n2C)c(C)c1C 137750 HANDMCWHWMILMT-UHFFFAOYSA-N 314.458 3.716 30 30 DHEC FC1(F)O[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 111853843 ZCPSRQQUNLMQMM-BYPYZUCNSA-N 316.041 3.743 30 30 DHEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)/C(=C/O)C[C@@]43C)[C@H]1CC[C@H]2O 2265351970 WBQHPGBBOIFJLF-JESDUPHOSA-N 316.441 3.931 30 30 DHEC CON=Cc1ccc(Sc2cccc(OC)c2)c([N+](=O)[O-])c1 254520883 VNXSAFCTIHSBKO-UHFFFAOYSA-N 318.354 3.735 30 30 DHEC N#Cc1ccc(CN2CCC3(CC2)CNc2ccccc23)cc1 95616887 AUCFDEOJVVSVPC-UHFFFAOYSA-N 303.409 3.518 30 30 DHEC CC(C)(C)OC(=O)N[C@H]1CC[C@@H](B2OC(C)(C)C(C)(C)O2)C1 257954068 GAEQSFTYQBVALG-NEPJUHHUSA-N 311.231 3.526 30 30 DHEC Cc1cccc(C)c1NC(=O)N(Cc1ccccc1)C(=O)CC#N 4364592 ZDXVLPSBNZBTAZ-UHFFFAOYSA-N 321.380 3.778 30 30 DHEC CC1(C)OB([C@@]2(c3ccccc3)CC(=O)C23CCC3)OC1(C)C 2265384448 CPBYUSAWCFCKBD-LJQANCHMSA-N 312.218 3.699 30 30 DHEC CCOC(=O)c1cn(-c2cccc3cccc(N=[N+]=[N-])c23)nn1 32154650 MJQWTWRETLPAJW-UHFFFAOYSA-N 308.301 3.539 30 30 DHEC Oc1ccccc1/C=N/C[C@@H]1CCC[C@@H]1/N=C/c1ccccc1O 6095129 SQWPYVWIMWPZGC-YHBORROSSA-N 322.408 3.805 30 30 DHEC S=C(N/N=C/c1cccc2ccccc12)N[C@H]1C[C@H]2CC[C@H]1C2 100241761 HQVRHGIQNYZRAN-KRFRDDRYSA-N 323.465 3.826 30 30 DHEC CCCCCCCCCCCOCCOCCOCCO 138881939 ASULYNFXTCGEAN-UHFFFAOYSA-N 304.471 3.559 30 30 DHEC CC1SCC(=NOC(=O)c2ccccc2Cl)CS1 141516 QFBXDTRJUKATEZ-UHFFFAOYSA-N 301.820 3.679 30 30 DHEC CC1(C)CCC=C/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 225981990 JSUDGFSARYVMNJ-SSZFMOIBSA-N 304.306 3.647 30 30 DHEC N#CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCO2 4325217 UVBKTJBCXBXKFI-UHFFFAOYSA-N 321.380 3.569 30 30 DHEC FC(F)(F)C(F)(F)C(F)(F)c1nnc(-n2cccc2)s1 4322835 MPPOZFQUKRLKBH-UHFFFAOYSA-N 319.205 3.618 30 30 DHEC CC[n+]1c(/C=N/c2ccc(N(C)C)cc2)ccc2ccccc21 38611795 LQHZWUWQBNQERR-UHFFFAOYSA-N 304.417 3.964 30 30 DHEC C=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(C)(F)F 112980488 GPCZEOUCNJCDJC-UHFFFAOYSA-N 300.145 3.624 30 30 DHEC N#Cc1ccc(C#CCOC(=O)Nc2ccc(Cl)cc2)cc1 3129158 LMCAYFGKZQKEGN-UHFFFAOYSA-N 310.740 3.812 30 30 DHEC CC(=O)/C(=N/Nc1ccc(Cl)cc1)C(=O)c1ccccc1 123162 CNAJFJWATOUHQU-CYVLTUHYSA-N 300.745 3.580 30 30 DHEC O=C1C=CC(=Nc2ccc3c(c2)Nc2ccccc2[S@]3=O)C=C1 142020953 UOYOZMLYHNJCBB-QHCPKHFHSA-N 320.373 3.678 30 30 DHEC C=CC[C@](CCN(CC)CC)(C(=O)OCC)c1ccccc1 5650098 QSZYQIVLOSDTSM-LJQANCHMSA-N 303.446 3.796 30 30 DHEC O=C1Nc2ccc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)N1 8600 JJWJSIAJLBEMEN-CYBMUJFWSA-N 314.694 3.646 30 30 DHEC O=[N+]([O-])c1cccc(N=CC=CNc2cccc([N+](=O)[O-])c2)c1 2265272014 FCIJWZUFJHJWDE-UHFFFAOYSA-N 312.285 3.831 30 30 DHEC C=CCN1[C@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N[C@@H]2Cc1ccccc1 725712432 VTDNQTUBMAFKFO-IFLJBQAJSA-N 310.485 3.779 30 30 DHEC CC(C)(C)OC(=O)N1CCC(C/N=C/c2ccccc2)CC1 38926839 RLAULXFJLBPDKT-CPNJWEJPSA-N 302.418 3.753 30 30 DHEC CCO/C(C)=N/OC(=O)Nc1ccc(OC(F)(F)F)cc1 3119147 PPUGMLVVOBWSBN-CAOOACKPSA-N 306.240 3.504 30 30 DHEC COC(=O)c1sc(N2CCCC2)c(C#N)c1-c1cccs1 125167 NRXUDPASBDYPGU-UHFFFAOYSA-N 318.423 3.735 30 30 DHEC CCCCCCC#CC#C[C@H](O)CCCCCCC(=O)OC 141613647 SGRKZXIXJLBTED-SFHVURJKSA-N 306.446 3.838 30 30 DHEC CCCCCCCCCCCC[C@@H](C(=O)OC)S(=O)(=O)O 100127726 ZABKDTYOFYRFCI-AWEZNQCLSA-N 322.467 3.727 30 30 DHEC CCCCCCCCCCCCOC[C@H](O)COCCCO 111896546 BDPHCHLBRFZWBU-SFHVURJKSA-N 318.498 3.684 30 30 DHEC CCOC(=O)c1cc(C)nc(Sc2ccc(C)cc2)c1C#N 115032 PZAQGOMCDFLLIB-UHFFFAOYSA-N 312.394 3.898 30 30 DHEC Oc1ccccc1/C=N/C[C@H]1CCC[C@H]1/N=C/c1ccccc1O 238791009 SQWPYVWIMWPZGC-QYVMEETJSA-N 322.408 3.805 30 30 DHEC Cc1cccc(Cl)c1N/C(S)=N/CCc1ccccn1 13656642 PIOHQSJCNBERNG-UHFFFAOYSA-N 305.834 3.984 30 30 DHEC C#C[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC 585123352 LYRBZVWRTAFWPO-MKUJHJDCSA-N 312.453 3.883 30 30 DHEC in-vitro CC(=NNc1ccc(S(=O)(=O)c2ccccc2)cc1)C(C)C 606510932 YNWHKQATCFUTIK-UHFFFAOYSA-N 316.426 3.963 30 30 DHEC CCN1C2=C(CC3=C1c1ccccc1C3=O)C(=O)c1ccccc12 39123655 RSDVQNDLVNOFBX-UHFFFAOYSA-N 313.356 3.927 30 30 DHEC C=CCOC(=O)c1sc(SC)c2c1CC(C)(C)CC2=O 2151336 UJNLNXZKNLKQAC-UHFFFAOYSA-N 310.440 3.968 30 30 DHEC CNC(=O)c1cccc2cccc([S@@+]3OCc4ccccc43)c12 6792456 BKTGRPGVNHHAHC-QHCPKHFHSA-O 322.409 3.681 30 30 DHEC CC(C)(C)OC(=O)N[C@@H]1CC[C@H](B2OC(C)(C)C(C)(C)O2)C1 257954069 GAEQSFTYQBVALG-NWDGAFQWSA-N 311.231 3.526 30 30 DHEC Cc1cc(N/N=C/c2ccccc2Cl)nc2c1c(C)nn2C 4350607 QGQCTTYAPMGMEB-GIJQJNRQSA-N 313.792 3.685 30 30 DHEC Cc1noc(C)c1C(=O)O/N=C(/c1cccs1)C(C)(C)C 109926 IHWCDJSEJAAJSB-LGMDPLHJSA-N 306.387 3.960 30 30 DHEC N#CCCN(Cc1cccs1)C(=O)Nc1ccc(F)cc1 4325220 WUMSNXNNRWTLFJ-UHFFFAOYSA-N 303.362 3.835 30 30 DHEC CC1(C)OB([C@]2(c3ccccc3)CC(=O)C23CCC3)OC1(C)C 2265384447 CPBYUSAWCFCKBD-IBGZPJMESA-N 312.218 3.699 30 30 DHEC O=S1(=O)CCC(=Nc2ccc(Cl)cc2)c2ccsc21 254405802 JXSPUKOREKGTFZ-UHFFFAOYSA-N 311.815 3.700 30 30 DHEC Cc1cc(N/N=C/c2ccc(Cl)cc2)nc2c1c(C)nn2C 4350605 KYYPBUUGRSOICS-GIJQJNRQSA-N 313.792 3.685 30 30 DHEC CN(C)c1ccc(/C=N/Nc2c(Cl)cncc2Cl)cc1 4348004 DZXOUGCEFLOURP-CNHKJKLMSA-N 309.200 3.900 30 30 DHEC CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1C1CCCCC1 13974327 GKYSYXOYQGXXJB-QGZVFWFLSA-N 313.397 3.692 30 30 DHEC ON=Cc1c(-c2ccc(F)cc2)nc2sc3c(n12)CCCC3 254394476 WRLPZRGJADCVPU-UHFFFAOYSA-N 315.373 3.889 30 30 DHEC C=CCSc1nnc(-c2ccc(C(F)(F)F)nc2C)o1 3078877 DNOPIUKEFZPDGD-UHFFFAOYSA-N 301.293 3.737 30 30 DHEC COC(=O)c1scc(-c2ccc(C)cc2)c1N=CN(C)C 1080579941 NBLBNXCGSGRMGU-UHFFFAOYSA-N 302.399 3.732 30 30 DHEC CSc1nc(-c2cccnc2)nc(-c2ccccc2)c1C#N 94970 ZLYJDDKXRGHFOE-UHFFFAOYSA-N 304.378 3.799 30 30 DHEC [N-]=[N+]=Nc1ccc(I)c(Br)c1 238057980 AGUPGXUHEJDROW-UHFFFAOYSA-N 323.919 3.996 30 30 DHEC N#C/C(=N\Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 168781 VNADFEBHAKERRN-XSFVSMFZSA-N 301.708 3.653 30 30 DHEC CN(C)/C=C/C(=O)c1cc(-c2cccc(C(F)(F)F)c2)no1 124094 MVDWGLOOMGDYNK-VOTSOKGWSA-N 310.275 3.618 30 30 DHEC CN(C)C=NC(=O)CC1(c2ccccc2)C2CC3CC(C2)CC1C3 2265278907 WCEOIVSWJSTKGO-UHFFFAOYSA-N 324.468 3.887 30 30 DHEC COc1ccc(-c2onc3ccc(C(=O)C=CN(C)C)cc23)cc1 2265276465 COSGQWHBBRCZPT-UHFFFAOYSA-N 322.364 3.761 30 30 DHEC CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1C1CCCCC1 13997406 GKYSYXOYQGXXJB-KRWDZBQOSA-N 313.397 3.692 30 30 DHEC N#CCCN(CCOC(=O)Nc1ccccc1)c1ccccc1 199908677 BHSQSHNLXMQYAP-UHFFFAOYSA-N 309.369 3.655 30 30 DHEC CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc(C#N)c(Cl)c2)C1 112594056 TUNHKRNWXDYCHQ-ZDUSSCGKSA-N 321.808 3.633 30 30 DHEC CN(C)C=Nc1ncc(C(=O)c2ccc3ccccc3c2)s1 254839752 IHHSPQVELDNNDN-UHFFFAOYSA-N 309.394 3.749 30 30 DHEC CN(C)c1ccc([C@@H]2C[C@@]2(C#N)c2ccc([N+](=O)[O-])cc2)cc1 5140592 WQAFEGBITDYAKW-ZWKOTPCHSA-N 307.353 3.610 30 30 DHEC C[C@@]1(O)[C@H]2O[C@@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O 104961718 BVPQNAFPYBTVSY-CGXNFDGLSA-N 316.356 3.822 30 30 DHEC C=C[C@](C)(CCC=C(C)C)O[C@@H](O)[C@H](O)Cc1ccccc1 33637081 WTNYNCBDCVFIKY-GUDVDZBRSA-N 304.430 3.616 30 30 DHEC c1ccc(COC[C@@H]2[C@H](OCc3ccccc3)C[C@H]3O[C@@H]32)cc1 101084184 YPDRJNPIGFCETD-UAFMIMERSA-N 310.393 3.576 30 30 DHEC CCCCCCCCCCCC[C@H](C(=O)OC)S(=O)(=O)O 100127731 ZABKDTYOFYRFCI-CQSZACIVSA-N 322.467 3.727 30 30 DHEC COC(=O)c1sc(N(C)C)c(C#N)c1-c1ccc(Cl)cc1 125177 KWMAQNMPTWEFOF-UHFFFAOYSA-N 320.801 3.793 30 30 DHEC CC1(C)OB(c2ccc(C=Nc3ccccc3)s2)OC1(C)C 379424502 BYXNQKHPQNAKEZ-UHFFFAOYSA-N 313.231 3.798 30 30 DHEC CC(=NOCc1ccc(Cl)cc1)c1sc2ncnn2c1C 725274079 KJTPAQWRVKVRBP-UHFFFAOYSA-N 320.805 3.693 30 30 DHEC COC(=O)c1sccc1N/N=C/c1c(F)cccc1Cl 3909599 QUJZRJPAFWJHCB-FRKPEAEDSA-N 312.753 3.773 30 30 DHEC C=C[C@](C)(CCC=C(C)C)O[C@H](O)[C@H](O)Cc1ccccc1 33637078 WTNYNCBDCVFIKY-CEXWTWQISA-N 304.430 3.616 30 30 DHEC CC(C)=NN(C)C(=S)N=c1c2ccccc2[nH]c2ccccc12 33754241 OTYZLVRFJPWZQK-UHFFFAOYSA-N 322.437 3.834 30 30 DHEC CSc1nc(CSc2ccc(Cl)cc2)nc(N)c1C#N 126829 GIKOHDQKNQAZOC-UHFFFAOYSA-N 322.846 3.598 30 30 DHEC CC(=NOC(=O)Nc1ccccc1)c1ccc(-n2ccnc2)cc1 254396824 XUEYLQHOYCUGOO-UHFFFAOYSA-N 320.352 3.845 30 30 DHEC N#Cc1cn(-c2ccc(Cl)cc2)nc1C(=O)c1cccs1 159261 JRPCMQRVDNWBNE-UHFFFAOYSA-N 313.769 3.690 30 30 DHEC Cc1c(Cl)cccc1N/C(S)=N/CCc1ccccn1 13659056 HXCHPKVCNIAEPC-UHFFFAOYSA-N 305.834 3.984 30 30 DHEC CN(C/C=C/C#CC(C)(C)CO)Cc1cccc2ccccc12 22061237 GPEJUKJZTGFNKY-XBXARRHUSA-N 307.437 3.850 30 30 DHEC world CN(C)c1ccc([C@H]2C[C@@]2(C#N)c2ccc([N+](=O)[O-])cc2)cc1 5140607 WQAFEGBITDYAKW-QZTJIDSGSA-N 307.353 3.610 30 30 DHEC C#CCOC(=O)Nc1ccc(Oc2ccc(Cl)cc2)nc1 4335903 QCPPOVGYRGYDOY-UHFFFAOYSA-N 302.717 3.709 30 30 DHEC CC(=O)c1ccc(N=C(C)C2C(=O)c3ccccc3C2=O)cc1 1082839041 HAGAQGRHDOWRLU-UHFFFAOYSA-N 305.333 3.677 30 30 DHEC Cc1nc(Nc2ccc(Cl)cc2Cl)c(C#N)c(N(C)C)n1 132169 SWZGJRYBLGBHGS-UHFFFAOYSA-N 322.199 3.773 30 30 DHEC COc1ccc(/N=C2\SCC(c3ccccc3)=NN2C)cc1 20224491 XWGIUMRRHYNYGI-ZCXUNETKSA-N 311.410 3.766 30 30 DHEC C=CCN(c1ccc(C)cc1)c1nc(=O)c2cccnc2s1 6715238 UNIHFYPVOQQXMQ-UHFFFAOYSA-N 309.394 3.684 30 30 DHEC O=C(Nc1ccc(/N=C/c2cccnc2)cc1)c1ccccc1O 72693 IBAOAICATWGVLR-FYJGNVAPSA-N 317.348 3.790 30 30 DHEC [N-]=[N+]=Nc1ccc(I)cc1Br 147007000 HAXZQPILKQGMCE-UHFFFAOYSA-N 323.919 3.996 30 30 DHEC CS/C(=N\C(=O)c1c(Cl)cccc1Cl)N1CCCC1 4693461 NJTTWVZQIUISCJ-SSZFMOIBSA-N 317.241 3.948 30 30 DHEC N/C(Cc1csc2ccccc12)=N\OC(=O)c1ccccc1 8552969 FQTZJZPCOAFEEH-UHFFFAOYSA-N 310.378 3.573 30 30 DHEC N#CC1(Nc2ccc(F)cc2)CCN(Cc2ccccc2)CC1 33605075 GBJAQCLSQLBKOW-UHFFFAOYSA-N 309.388 3.796 30 30 DHEC Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(CC#N)cc1 137447 IDNYVUPNOCWTNM-UHFFFAOYSA-N 317.348 3.968 30 30 DHEC C[C@@H](/N=C(\NC#N)Nc1cccc2ncccc12)c1ccccc1 212788433 PQYCRDPLPKGSME-CQSZACIVSA-N 315.380 3.835 30 30 DHEC in-vitro Oc1ccccc1/C=N/C[C@@H]1CCC[C@H]1/N=C/c1ccccc1O 238791008 SQWPYVWIMWPZGC-ULGKSYPNSA-N 322.408 3.805 30 30 DHEC Cc1ccc(NC(C=CN(C)C)=CC(=O)C(F)(F)F)c(C)c1 2265270026 ZAPDCEJQVOEBAF-UHFFFAOYSA-N 312.335 3.806 30 30 DHEC C#CCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2151379 OFKHODJHGGYCSG-UHFFFAOYSA-N 310.136 3.747 30 30 DHEC C=C(Cc1ccc2c(c1)OCO2)C(=C)Cc1ccc(O)cc1O 1641881 HFSAUGRJONZEDN-UHFFFAOYSA-N 310.349 3.724 30 30 DHEC biogenic,in-vitro N#Cc1ccc(CNC(=S)Nc2ccccc2Cl)cc1 137318 LPDJUEATYKDPGU-UHFFFAOYSA-N 301.802 3.698 30 30 DHEC Cc1ccc(S(=O)(=O)OCCc2coc3ccccc23)cc1 12370257 OEJOFPWUQPRTDR-UHFFFAOYSA-N 316.378 3.689 30 30 DHEC CC(=O)C1=C(O)C(=O)N(c2ccccc2F)[C@@H]1C1CCCCC1 95937520 GFAZOCRXWIIRCQ-MRXNPFEDSA-N 317.360 3.522 30 30 DHEC CC(C)(c1ccc(C[C@H]2CO2)cc1)c1ccc(C[C@@H]2CO2)cc1 115668372 XRCKYOARSSVJJM-BGYRXZFFSA-N 308.421 3.895 30 30 DHEC C=CCN1C(=O)C(=Cc2c[nH]c3ccccc23)SC1=S 2265256429 HXSMOJUQQNQUTI-UHFFFAOYSA-N 300.408 3.555 30 30 DHEC C/C(=N/OC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCO2 168265 RCERCCKNXXIAHL-ODLFYWEKSA-N 315.756 3.856 30 30 DHEC Cc1ccccc1/C(N)=N/OC(=O)c1ccc(C(C)(C)C)s1 4365170 VCAXTBYOGVOFHQ-UHFFFAOYSA-N 316.426 3.831 30 30 DHEC C#C[C@@]1(O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC 96030429 VEBCUBZTPWFSKE-MKUJHJDCSA-N 310.437 3.659 30 30 DHEC in-vitro CN(C)C=CC(=O)c1ccccc1OCc1cnc(Cl)s1 2265270022 XCXDDWYVBPSBBZ-UHFFFAOYSA-N 322.817 3.634 30 30 DHEC CN(C)c1ccc([C@H]2C[C@]2(C#N)c2ccc([N+](=O)[O-])cc2)cc1 5140610 WQAFEGBITDYAKW-MSOLQXFVSA-N 307.353 3.610 30 30 DHEC N#CCC(=O)c1ccc(I)c2ccccc12 90568481 JJJHQSCNQOMWIA-UHFFFAOYSA-N 321.117 3.541 30 30 DHEC Cc1ccc(-c2c(Cl)sc(S(C)(=O)=O)c2C#N)cc1 125026 YWSNFXSKTWALAY-UHFFFAOYSA-N 311.815 3.652 30 30 DHEC COc1ccc2nc(/N=C/c3ccccc3[N+](=O)[O-])sc2c1 173499 MNMXTMCGGDALEG-CXUHLZMHSA-N 313.338 3.964 30 30 DHEC C#CCCCCCCCCCCCC(=O)C[C@@H](O)COC(C)=O 8681540 HZHSVQVECJXVRP-LJQANCHMSA-N 324.461 3.794 30 30 DHEC endogenous,in-man CCOc1ccc(C=NOC(=O)c2ccc(Cl)cc2)cc1 252633308 WBZNHKNWWOMFKZ-UHFFFAOYSA-N 303.745 3.930 30 30 DHEC C#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 108646952 KNSMJCLAGHJHGW-INIZCTEOSA-N 305.385 3.576 30 30 DHEC Cc1nc(-c2ccccc2)sc1C(=O)C=Cc1ccc[n+](C)c1 2265276363 CIFDYXMUISTBCR-UHFFFAOYSA-N 321.425 3.839 30 30 DHEC C[C@]1(O)[C@H](O)c2cc3ccc4cccc5ccc(c2[C@@H]2O[C@H]21)c3c45 256407928 BVPQNAFPYBTVSY-BQJUDKOJSA-N 316.356 3.822 30 30 DHEC COC(=O)c1sc(SC)c(C#N)c1-c1cccc(OC)c1 94867 JGUVJYAZYKIWRG-UHFFFAOYSA-N 319.407 3.804 30 30 DHEC C=CCOc1ccc(OCC=C)c2c1C(=O)c1ccccc1C2=O 5601052 YNNIDWUSAOFGLS-UHFFFAOYSA-N 320.344 3.592 30 30 DHEC C/C(=N/OC(=O)Nc1ccc(C)cc1)c1ccc2c(c1)CCO2 12367240 HGPBOYFUZQFKQY-MOSHPQCFSA-N 310.353 3.903 30 30 DHEC c1ccc(COC[C@H]2[C@@H]3O[C@@H]3C[C@H]2OCc2ccccc2)cc1 196665105 YPDRJNPIGFCETD-WTGUMLROSA-N 310.393 3.576 30 30 DHEC CCSc1sc(C(=O)OC)c2c1/C(=N/O)CC(C)(C)C2 4351253 HWTAQCXKQCUULY-OQLLNIDSSA-N 313.444 3.797 30 30 DHEC CCCCCC#CC#CC[C@@H](O)CCCCCCC(=O)OC 198650508 GVEYXJUTMUGYCS-GOSISDBHSA-N 306.446 3.838 30 30 DHEC CCCCCCC#CC#C[C@@H](O)CCCCCCC(=O)OC 141613838 SGRKZXIXJLBTED-GOSISDBHSA-N 306.446 3.838 30 30 DHEC COC(=O)c1sc(SC)c(C#N)c1-c1ccc(F)cc1 124952 VFDOKWXPVJXBMD-UHFFFAOYSA-N 307.371 3.934 30 30 DHEC CCCCCC[C@@H](F)CNOC(=O)c1cccc([N+](=O)[O-])c1 223712454 JTXIMFRJHPANLO-CYBMUJFWSA-N 312.341 3.565 30 30 DHEC CN(C)/C=C/C=C/C=C/C(=O)c1ccc(Br)cc1 63156444 SHBUBKNGMWDNPF-CEDMUFSGSA-N 306.203 3.820 30 30 DHEC N#Cc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1 97725 JFJGVJNGNNTVCK-UHFFFAOYSA-N 301.802 3.698 30 30 DHEC COC(=O)/C(=C/C(=O)c1ccc(Cl)cc1)Nc1ccccc1 100245179 HRHDKTMGYBRILT-PTNGSMBKSA-N 315.756 3.692 30 30 DHEC CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1C1CCCCC1 34004929 OCLLHHQIVFPUEC-MRXNPFEDSA-N 317.360 3.522 30 30 DHEC O=C(Nc1ccc(C(F)(F)F)cc1)O/N=C/c1ccccn1 76158 PFUCKQJWWVFZQU-DJKKODMXSA-N 309.247 3.683 30 30 DHEC O[C@@]1(C#Cc2ccccc2)CCCC[C@@H]1NCc1ccccc1 217353538 RPLFNJRZTWWRMD-LEWJYISDSA-N 305.421 3.502 30 30 DHEC COC(=O)c1cnn(-c2ccccc2)c1/C=N/c1ccc(C)cc1 124031 LWOMUQUGSPRNGA-DEDYPNTBSA-N 319.364 3.718 30 30 DHEC O=C(Nc1ccc(/N=C/c2ccco2)cc1)c1ccccc1O 72707 YQOPPESZGXDWPL-XDHOZWIPSA-N 306.321 3.988 30 30 DHEC CC(C)(C)C(=O)OCc1nc(-c2ccc(C#N)cc2)cs1 114052 LMROGHSIZBWVDV-UHFFFAOYSA-N 300.383 3.771 30 30 DHEC CSc1sc(C(=O)/C=C/N(C)C)c2c1C(=O)CC(C)(C)C2 4349579 QPNIKUIYPANUQP-VOTSOKGWSA-N 323.483 3.883 30 30 DHEC N#C/C(=N\Nc1ccc(F)cc1)C(=O)c1cccc(Cl)c1 169126 AWOOGJDQGOUBMJ-XSFVSMFZSA-N 301.708 3.653 30 30 DHEC COc1ccc(CC/N=C/c2cc(Cl)ccc2O)cc1OC 100238194 SUVDNBZBYTUDOW-YBFXNURJSA-N 319.788 3.724 30 30 DHEC C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(C[C@H](O)CC1)C[C@H]3C 22061266 YLEUWNOTNJZCBN-CZTKNSHGSA-N 314.469 3.674 30 30 DHEC in-vitro c1ccc(COC[C@H]2[C@@H]3O[C@H]3C[C@H]2OCc2ccccc2)cc1 256013911 YPDRJNPIGFCETD-ZRNYENFQSA-N 310.393 3.576 30 30 DHEC CSc1c(C#N)c(-c2cccs2)nn1C(=O)C(C)(C)C 95372 DVNKVXRTDSDCEK-UHFFFAOYSA-N 305.428 3.891 30 30 DHEC CC1=NN(c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)C(=O)C1 2160705 KXGQGEXYOOPEGM-DEDYPNTBSA-N 320.396 3.616 30 30 DHEC Cc1cccc(-c2noc(NC(=O)O/N=C/c3ccccc3)n2)c1 118841 XMSGNXHEUHEEMM-WOJGMQOQSA-N 322.324 3.628 30 30 DHEC CSC(/N=C/N(C)C)=N/N=C/c1c(Cl)cccc1Cl 95747994 XJRYTCAUNYCDKN-ZWKFWBBWSA-N 317.245 3.636 30 30 DHEC N=C(NN=Cc1cccs1)SCc1ccc(F)c(F)c1 1080661574 PENBXJHZNPVMKH-UHFFFAOYSA-N 311.382 3.818 30 30 DHEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)/C(=C/O)C[C@@]43C)[C@@H]1CC[C@@H]2O 135862364 WBQHPGBBOIFJLF-HYGFMDNESA-N 316.441 3.931 30 30 DHEC C=C[C@@H]1CN2CC[C@H]1C[C@H]2Cc1ccnc2ccc(OC)cc12 604970848 VZRLVENHGDTDDU-VYDXJSESSA-N 308.425 3.682 30 30 DHEC Cc1ccc2c3c1C(=O)CCC(C)(C)[C@@]3(O)C(=O)C(C(C)C)=C2 102454770 MUJJQHLMQIRQHY-FQEVSTJZSA-N 312.409 3.807 30 30 DHEC biogenic CCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)c(F)c1 95932743 AGQQVOKBWLRESG-UHFFFAOYSA-N 305.255 3.757 30 30 DHEC Cc1ccc(S(=O)(=O)OCCO[C@H]2C/C=C/CCCC2)cc1 2265352344 OSQZZCXYMNXFNS-WMHVBEDNSA-N 324.442 3.606 30 30 DHEC