smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CS/C(=N\N=C\c1cc(Cl)cc(Cl)c1O)NC(C)(C)C 4382575 LXZDTBRPSYAANG-FRKPEAEDSA-N 334.272 4.140 30 30 EIEC CCCCCCCCCCCCCOCCOCCOCCO 79875216 KLFVDTRVIFNWIH-UHFFFAOYSA-N 332.525 4.340 30 30 EIEC CCOC(=O)c1cc(C#N)c(Nc2ccc(C)cc2)nc1C(F)(F)F 126933 GTTBNNUINPSECM-UHFFFAOYSA-N 349.312 4.201 30 30 EIEC O/N=C(\Nc1cccc(C(F)(F)F)c1)c1cnccc1C(F)(F)F 4695455 MFBSOLKAVLQOJX-UHFFFAOYSA-N 349.234 4.367 30 30 EIEC FC(F)(F)CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 103613254 PDTITPOWUCVXMH-UHFFFAOYSA-N 325.174 4.376 30 30 EIEC N#Cc1ccc(CNC(=S)Nc2cc(Cl)ccc2Cl)cc1 97750 QSZCLBNPIVWHSL-UHFFFAOYSA-N 336.247 4.352 30 30 EIEC Cc1ccc(NC(=S)[C@H](C#N)C(=O)Nc2ccccc2C)c(C)c1 143789 ZLJSJLXVBDBDCB-OAHLLOKOSA-N 337.448 4.130 30 30 EIEC CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccno3)c2C#N)C1 153813 PLRWCDARMWKVHU-LLVKDONJSA-N 343.452 4.401 30 30 EIEC CC(C)(C)c1ccc(/C(N)=N/OC(=O)c2sccc2Cl)cc1 4324007 SWWDSSZFIZHZEI-UHFFFAOYSA-N 336.844 4.176 30 30 EIEC CSc1nc(C)nc(Nc2ccc(Cl)cc2Cl)c1C#N 132141 SMAGFWHAJOHILQ-UHFFFAOYSA-N 325.224 4.429 30 30 EIEC O=C(Nc1ccc(Cl)cc1)O/N=C/c1ccn(-c2ccccc2)n1 77301 IDSSPCBZANWIRZ-XDHOZWIPSA-N 340.770 4.108 30 30 EIEC C=C(CN(C)C)[C@](Cc1ccccc1)(OC(=O)CC)c1ccccc1 3623588 QNYRJYLGBCLNFA-QFIPXVFZSA-N 337.463 4.196 30 30 EIEC in-man Clc1ccc(/C=N/Nc2nccc(-c3cccnc3)n2)c(Cl)c1 4366382 LUXSREKVEGZDDM-UFFVCSGVSA-N 344.205 4.291 30 30 EIEC N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)-c1ccccc1CC2 159932 LYLUMGUGJGCZKK-UHFFFAOYSA-N 332.790 4.333 30 30 EIEC Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)C=CN(C)C 2265271976 TVPFXRYPPGNZQS-UHFFFAOYSA-N 340.370 4.395 30 30 EIEC CC1=Cc2ccccc2[C@@]2(C#N)C(=S)N(c3ccc(F)cc3)C(=O)N12 478170 IIALXSDNGRQPII-IBGZPJMESA-N 349.390 4.189 30 30 EIEC CC(=O)n1c(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)c(C#N)c1=O 68940 KKFFUXAJXADWSV-UHFFFAOYSA-N 342.398 4.331 30 30 EIEC C#CC(CC)(CC)NC(=O)c1c(-c2ccccc2Cl)noc1C 137004 QNGDBEAODNEUPU-UHFFFAOYSA-N 330.815 4.225 30 30 EIEC Cc1ccc(NC(=S)[C@@H](C#N)C(=O)Nc2ccccc2C)c(C)c1 143787 ZLJSJLXVBDBDCB-HNNXBMFYSA-N 337.448 4.130 30 30 EIEC O=C(C(/C=N/Nc1ccccc1)=N/Nc1ccccc1)c1ccccc1 4344434 NCCIVQOMTQDZLQ-MRVXBADWSA-N 342.402 4.435 30 30 EIEC N/C(=N\OCc1c(Cl)cccc1Cl)c1ccc(Cl)cc1 4322341 ALLLQDGFOXUDBW-UHFFFAOYSA-N 329.614 4.484 30 30 EIEC N#Cc1ccccc1-c1ccc(Cn2cc(Br)cn2)cc1 15042144 IZWFEGIZBFYIHU-UHFFFAOYSA-N 338.208 4.233 30 30 EIEC CC(C)=C[C@@H]1[C@H](C(=O)O[C@H]2CC(=O)C([C@@H]3C=CCC3)=C2C)C1(C)C 212603852 YJXNJQHBVKTWCC-IIHSZXCVSA-N 328.452 4.392 30 30 EIEC CCCCCCCCCc1ccccc1OCCOS(=O)(=O)O 111906362 OMVCJIMAGMXTOO-UHFFFAOYSA-N 344.473 4.178 30 30 EIEC Cc1onc(-c2ccc(Cl)cc2Cl)c1C(=O)/C=C/N(C)C 124057 GGJXBZYFPHNVKE-VOTSOKGWSA-N 325.195 4.215 30 30 EIEC CCOC(=O)[C@@H]1C(=O)C=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1 252427968 MBEZJVHYCSPIDX-VLCRHTCISA-N 346.426 4.178 30 30 EIEC CC(C)(C)OC(=O)NCCC/N=C/c1ccc(C(F)(F)F)cc1 3078874 CFRJYYZLQHICAE-RGVLZGJSSA-N 330.350 4.039 30 30 EIEC CSC(/N=C/N(C)C)=N/N=C(\C)c1ccc(Cl)c(Cl)c1 95747992 AXXZCHSXGRENDN-RCZDYDGJSA-N 331.272 4.026 30 30 EIEC CCN(CC)OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 75942 CVTGIKAULKOFRP-UHFFFAOYSA-N 343.210 4.370 30 30 EIEC C#CC(C)(C)NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 79211 XXOYYQGGYHFQLX-UHFFFAOYSA-N 337.206 4.098 30 30 EIEC C=C1S/C(=N\c2ccc(C(=O)OCC)cc2)NC12CCCCC2 13464817 CZOPAVBGWMHJHC-UHFFFAOYSA-N 330.453 4.404 30 30 EIEC CC(C)(C)OC(=O)N1CCC([C@H](C#N)c2ccc(F)cc2F)CC1 888084719 GXINJLWBMSJCPO-HNNXBMFYSA-N 336.382 4.219 30 30 EIEC CC(C)(C)CC(=O)O/N=C(\N)C1(c2ccc(Cl)cc2Cl)CC1 4390191 NKSBVDLLTVCXGD-UHFFFAOYSA-N 343.254 4.277 30 30 EIEC Cc1csc2c(N/N=C/c3ccc(C(F)(F)F)cc3)ncnc12 4324021 OCJWLRJRIOSZST-AERZKKPOSA-N 336.342 4.465 30 30 EIEC Oc1nc(=S)[nH]c(N=Cc2ccccc2)c1N=Cc1ccccc1 301054851 NEEVCWPRIZJJRJ-UHFFFAOYSA-N 334.404 4.346 30 30 EIEC COC(=O)c1ccc(CO/N=C(\C)c2ccc(Cl)cc2Cl)o1 168131 LPWKOGCTPYEVHY-GIJQJNRQSA-N 342.178 4.314 30 30 EIEC CSc1sc(C(=O)/C=C/N(C)C)c(-c2ccccc2)c1C#N 1038545 XTWBYRXAPMBMLV-MDZDMXLPSA-N 328.462 4.267 30 30 EIEC CCN1/C(=C\C=C2\CC/C(=C\N(C)C)C2=O)Sc2ccccc21 102042039 HXTIPBPALYEUDT-LENTZWJCSA-N 326.465 4.195 30 30 EIEC O=C1Oc2ccccc2C(=O)C1=CNc1ccc(Cl)c(Cl)c1 2265271999 ZGYFEBKGLAJZBN-UHFFFAOYSA-N 334.158 4.091 30 30 EIEC C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@@]21CC 410428674 ISHXLNHNDMZNMC-XUDSTZEESA-N 327.468 4.144 30 30 EIEC fda CS/C(=N/C#N)NCCSCc1c(Cl)cccc1Cl 4323310 RYUPKLHPISRWBD-UHFFFAOYSA-N 334.297 4.016 30 30 EIEC C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(OC)(OC)C4)[C@H]3CC[C@@]21C 118939739 MSUVOSKVTATSHE-MJCUULBUSA-N 344.495 4.057 30 30 EIEC CC(C)(C)C(=O)Oc1ccc(N=Cc2cccc([N+](=O)[O-])c2)cc1 254763711 ZRBHFUMDMMHIKD-UHFFFAOYSA-N 326.352 4.297 30 30 EIEC CCCCCCCNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C 3170114 FIJBUJSVSHXBFY-UHFFFAOYSA-N 325.518 4.477 30 30 EIEC CCCCCCCCCCC[C@@H]1SC[C@@H](C(=O)O)N1C(C)=O 95722879 IMYXKVFFBLITRP-HOTGVXAUSA-N 329.506 4.282 30 30 EIEC O=C1CS/C(=N\c2cccc(Cl)c2Cl)N1Cc1ccco1 1041707 NAQDVYWYWDAQCM-VKAVYKQESA-N 341.219 4.350 30 30 EIEC CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2CC(=O)C([C@@H]3C=CCC3)=C2C)C1(C)C 212603699 YJXNJQHBVKTWCC-FXRXJOCMSA-N 328.452 4.392 30 30 EIEC N/C(=N\OC(=O)c1cccc(Cl)c1)c1c(Cl)cccc1Cl 4322589 IOFGDJMGLZMJKU-UHFFFAOYSA-N 343.597 4.124 30 30 EIEC CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)s1 8552958 ICPFXFSGISISIK-UHFFFAOYSA-N 336.844 4.176 30 30 EIEC Cc1c(C#N)c(NC(=O)c2cccs2)n(Cc2cccs2)c1C 120596 HQGLFNDIOWKOJR-UHFFFAOYSA-N 341.461 4.400 30 30 EIEC CC(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1C1CCCCC1 34053560 AYEWGKWGWGVEHB-MRXNPFEDSA-N 333.815 4.037 30 30 EIEC Oc1cccc(/C=N/c2ccccc2/N=C/c2cccc(O)c2O)c1O 59518755 WRQSZQJYBIRPHQ-XHQRYOPUSA-N 348.358 4.010 30 30 EIEC Oc1ccc(Br)cc1/C=N/c1ccnn1-c1ccccc1 1045288 JKDWWYXZLNLBBA-WOJGMQOQSA-N 342.196 4.091 30 30 EIEC CCCCCCCCCCCCCCCC(=O)NCCNCCN 111903669 HTJWGYOCILDNSB-UHFFFAOYSA-N 341.584 4.132 30 30 EIEC CC(=O)C(=CNc1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1 2265272050 LTDNCPNCAJQMJC-UHFFFAOYSA-N 348.324 4.229 30 30 EIEC C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCO2 12367238 NHPOOYHLTKVZJZ-RGVLZGJSSA-N 330.771 4.248 30 30 EIEC CC(=O)C1=C(O)C(=O)N(c2ccc(C)c(Cl)c2)[C@@H]1C1CCCCC1 34029765 KPFBJLCGAVPQRV-QGZVFWFLSA-N 347.842 4.345 30 30 EIEC COc1ccc(-c2c(C#N)c(OC)nc3c2CCc2ccccc2-3)cc1 159913 BUEZPLVGFFIRKK-UHFFFAOYSA-N 342.398 4.403 30 30 EIEC CCCCCCCCCCCCCCCC(=O)NCCNCCO 100050164 YAGLIFQYQDBQLD-UHFFFAOYSA-N 342.568 4.166 30 30 EIEC CC(=O)O[C@@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C 96030218 PPVVBFLQFMBPFG-QHOCJJNXSA-N 330.468 4.450 30 30 EIEC in-vitro CSc1nnc(SC2=CC(=O)C[C@H](c3ccccc3)C2)s1 142736 WDLAIVBTFNPRAO-NSHDSACASA-N 334.491 4.383 30 30 EIEC O=c1c2cc(-c3ccccc3)sc2ncn1/N=C/c1ccccc1 160342 VVRQQQUQNHDEIJ-CIAFOILYSA-N 331.400 4.007 30 30 EIEC C[C@@H]1C[C@@H]1C#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 206177765 VTRDGEWILKMMRP-ITMYJUKJSA-N 329.705 4.319 30 30 EIEC in-vitro CC(C)=C[C@@H]1[C@H](C(=O)O[C@H]2CC(=O)C(Cc3ccco3)=C2C)C1(C)C 256068540 BEYOLLQLGMGJDC-NZSAHSFTSA-N 342.435 4.262 30 30 EIEC C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C\[C@@H](OC(=O)C=C(C)C)[C@H]12 223580427 LJBQGFOBLVIACK-ZSZVMRRQSA-N 330.424 4.039 30 30 EIEC Cc1ccsc1C=NNc1nc(C(F)(F)F)nc2ccccc12 256013346 YISJPEIKFOANIE-UHFFFAOYSA-N 336.342 4.465 30 30 EIEC CC(=O)/C(=C\Nc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)F 100218783 FSBDRGSGKLBSFZ-BJMVGYQFSA-N 326.101 4.010 30 30 EIEC C/C(=N\OCC(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 149892 WFUCKUTYIJVOGZ-RGVLZGJSSA-N 337.206 4.373 30 30 EIEC CCCCCCCCCCCCCCOC[C@H](O)COCCCO 111896542 IDJQJUSXRGFMSH-FQEVSTJZSA-N 346.552 4.464 30 30 EIEC O=C1CC[C@H](c2ccccc2)C(=O)/C1=C\Nc1ccc(Cl)cc1 100217407 KOYLONWZCFGICS-WISAJEAXSA-N 325.795 4.352 30 30 EIEC O=C1C(=NNc2ccc(F)cc2)c2ccccc2N1c1ccccc1 254871047 MMJCFFNGALDPJX-UHFFFAOYSA-N 331.350 4.320 30 30 EIEC CCCCCCCCOc1ccccc1CNC(=O)CN(CC)CC 95865548 JIACQWIIYPSWBP-UHFFFAOYSA-N 348.531 4.384 30 30 EIEC O=C1CC[C@@H](c2ccccc2)C(=O)/C1=C\Nc1ccc(Cl)cc1 100217404 KOYLONWZCFGICS-BQGMYUGNSA-N 325.795 4.352 30 30 EIEC N/C(Cc1csc2ccc(Cl)cc12)=N\OC(=O)c1ccccc1 8552967 JJWMOCLGMLPGMK-UHFFFAOYSA-N 344.823 4.226 30 30 EIEC N#CCc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 151573 QYYLHVQTGVJDOL-UHFFFAOYSA-N 335.285 4.295 30 30 EIEC C[C@@H]1C[C@H]1C#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 206177818 VTRDGEWILKMMRP-NUPCCRGMSA-N 329.705 4.319 30 30 EIEC in-vitro CN(C)C=Nc1ncc(C(=O)c2ccc(-c3ccccc3)cc2)s1 254844116 WBYAGANGSPTMEJ-UHFFFAOYSA-N 335.432 4.263 30 30 EIEC FC(F)(F)c1nc2ccccc2[nH]c1=NN=CC=Cc1ccccc1 2265279084 SPEOZYGNQPXOFM-UHFFFAOYSA-N 342.324 4.182 30 30 EIEC Cc1ccc(S(=O)(=O)OCCCCCCCCN=[N+]=[N-])cc1 198761842 KZEAXJAZMBWHSX-UHFFFAOYSA-N 325.434 4.351 30 30 EIEC CC1(C)[C@H]2CC[C@@H](C2)[C@]1(C)NC(=S)N/N=C/C=C/c1ccccc1 252427697 CCZQEZHXRPBUSN-IGMKVXOFSA-N 341.524 4.365 30 30 EIEC FC(F)(Br)C(F)(F)O[C@@](F)(Cl)C(F)(F)Cl 33609277 NGNRMWPNTBTVNN-GSVOUGTGSA-N 347.839 4.277 30 30 EIEC Cc1ccc(N/N=C(\C#N)C(=O)c2ccccc2OC(F)(F)F)cc1 4351207 ALDGJPNQINRIPA-OEAKJJBVSA-N 347.296 4.068 30 30 EIEC Cc1ccc(-n2cnc3c(C#N)c(C#N)c(-c4ccccc4)nc32)cc1 39140270 MKOQVYYGSFMVOT-UHFFFAOYSA-N 335.370 4.139 30 30 EIEC ON=Cc1c(Sc2cccc(C(F)(F)F)c2)nc2sccn12 254484144 ZUTXARPSTYPXJO-UHFFFAOYSA-N 343.355 4.374 30 30 EIEC CC(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1C1CCCCC1 34053561 AYEWGKWGWGVEHB-INIZCTEOSA-N 333.815 4.037 30 30 EIEC Cc1ccc(S(=O)(=O)OCCCCc2ccc(Cl)cc2)cc1 136908681 GMBWFZODOYMUJF-UHFFFAOYSA-N 338.856 4.377 30 30 EIEC O=C(/C=C/Nc1ccc(Br)cc1Cl)C(F)(F)F 3045598 VWCWPGBCSNSLIO-ONEGZZNKSA-N 328.515 4.160 30 30 EIEC C=C[C@]1(C)Cc2c(OC(C)=O)ccc(OC(C)=O)c2C[C@@H]1C(=C)C 43014245 SRGHBWCDQWJMPC-YLJYHZDGSA-N 328.408 4.020 30 30 EIEC biogenic CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 2265351444 KPCDGGNHYODURF-ZUHHCLADSA-N 328.452 4.226 30 30 EIEC CC(=O)[C@@]12O[C@]1(C)C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]12C 96331848 RPZJNTRYBOOGIG-RILACMOKSA-N 344.495 4.037 30 30 EIEC CCCCC(=O)ON=Cc1c(-c2ccccc2)nc2sccn12 254634002 SEGLHIHXFJCEPH-UHFFFAOYSA-N 327.409 4.130 30 30 EIEC CCOC(=O)[C@@H]1C(=O)C=C2c3ccccc3CC[C@H]2[C@H]1c1ccccc1 4666833 MBEZJVHYCSPIDX-STZQEDGTSA-N 346.426 4.178 30 30 EIEC O=C(C=NNc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 2265279398 QDPILFYZARZZMM-UHFFFAOYSA-N 327.693 4.034 30 30 EIEC Cc1c(Cl)cccc1NC(=S)N/N=C/c1ccc(N(C)C)cc1 71717 WURUQPIKCJPEOJ-YBFXNURJSA-N 346.887 4.035 30 30 EIEC N#CC1(Nc2ccccc2Cl)CCN(Cc2ccccc2)CC1 33607774 TVNMBSRPUFFJBV-UHFFFAOYSA-N 325.843 4.310 30 30 EIEC CC(C)(C)c1ccc(C(=O)O/N=C(\N)CSc2cccs2)cc1 4344884 RWVLQJHPQWGDTC-UHFFFAOYSA-N 348.493 4.267 30 30 EIEC CC1=C(C)C2(C3=CC(=O)C=CC3=Nc3ccc(O)cc32)C(C)=C(C)C1=O 104940493 OOBOPFKBJZPFHL-UHFFFAOYSA-N 345.398 4.037 30 30 EIEC C/C(=N\OC(=O)Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2o1 150901 JXTBEPGVPQCCKU-YBFXNURJSA-N 339.307 4.314 30 30 EIEC C=C(C)CN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] 43064889 DRWWMFAZIDKURY-UHFFFAOYSA-N 347.293 4.314 30 30 EIEC N#Cc1ccc(Oc2ccc(C=NOCc3cccc(F)c3)cn2)cc1 254372569 QBGBWZZPZUIHIT-UHFFFAOYSA-N 347.349 4.435 30 30 EIEC COc1ccc(/C=N/c2cccc(NC(=O)c3ccccc3O)c2)cc1 72828 HHNRRHHKRQQVPW-HYARGMPZSA-N 346.386 4.404 30 30 EIEC Cc1ccccc1C(=O)O/N=C(\N)CCSc1ccc(Cl)cc1 4389471 UCIZQSJMYSVLDI-UHFFFAOYSA-N 348.855 4.260 30 30 EIEC CC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C 96030217 PPVVBFLQFMBPFG-MKUJHJDCSA-N 330.468 4.450 30 30 EIEC in-vitro Cc1ccc(/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)cc1 173656 VMRAQOAZQKSXAN-HTXNQAPBSA-N 326.352 4.120 30 30 EIEC C=C[C@@]1(C)Cc2c(OC(C)=O)ccc(OC(C)=O)c2C[C@H]1C(=C)C 29041863 SRGHBWCDQWJMPC-PXNSSMCTSA-N 328.408 4.020 30 30 EIEC biogenic C[C@@H]1C[C@H]1C#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 22063103 VTRDGEWILKMMRP-RFXMVYNHSA-N 329.705 4.319 30 30 EIEC in-vitro CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1C1CCCCC1 13974328 AUWLMSMNUGBJKE-INIZCTEOSA-N 333.815 4.037 30 30 EIEC CC1(C)OB(c2cc3ccc(OCc4ccccc4)cc3[nH]2)OC1(C)C 208397010 FGSKMBHAFGTFOB-UHFFFAOYSA-N 349.239 4.046 30 30 EIEC Cc1csc2ncnc(N/N=C/c3ccc(C(F)(F)F)cc3)c12 4324053 YDBCXUWVWGUTKK-AERZKKPOSA-N 336.342 4.465 30 30 EIEC COc1ccc(NN=C2C(=O)N(c3ccccc3)c3ccccc32)cc1 254483987 ZTNYDCJKFFHMJC-UHFFFAOYSA-N 343.386 4.190 30 30 EIEC CC(=O)C(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)=O 150161 AKHDJADBOFILCX-UHFFFAOYSA-N 339.235 4.198 30 30 EIEC O=C1C=Cc2ccccc2/C1=N/Nc1ccc(N2CCCCC2)cc1 13466755 BDIGCKHUHVFUJG-LNVKXUELSA-N 331.419 4.089 30 30 EIEC COc1ccc(Sc2c(C=NO)c(-c3ccccc3)nn2C)cc1 254840190 WMVJZDRKASJWHA-UHFFFAOYSA-N 339.420 4.055 30 30 EIEC CCS[C@@H](C)C[C@H]1CC(=O)C(/C(C)=N/OC/C=C/Cl)=C(O)C1 100222879 YFVJEPZJOFFBPS-LSVKSOTRSA-N 345.892 4.454 30 30 EIEC in-vitro Fc1cc(Br)ccc1OC(F)(F)[C@H](F)C(F)(F)F 2575685 OAIBMYMWAZXOKB-SSDOTTSWSA-N 341.020 4.460 30 30 EIEC CCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O 60288372 OHUWJIVNYZYXDZ-UHFFFAOYSA-N 336.494 4.119 30 30 EIEC N/C(=N\OCc1ccc(Cl)cc1)c1cc(Cl)c(N)c(Cl)c1 4390203 KMVDHFUSEVWIQY-UHFFFAOYSA-N 344.629 4.066 30 30 EIEC COc1ccc(C(=O)/N=C(/Nc2c(C)cccc2C)SC)cc1 4377501 VLZHKKMSHAVQOU-UHFFFAOYSA-N 328.437 4.283 30 30 EIEC CCS[C@H](C)C[C@@H]1CC(=O)C(/C(C)=N/OC/C=C/Cl)=C(O)C1 59172132 YFVJEPZJOFFBPS-XNXFYJSBSA-N 345.892 4.454 30 30 EIEC in-vitro Cn1ncc(Br)c1-c1c(F)cc2ccccc2c1C#N 2242137779 ACNYUZUVUIMWEB-UHFFFAOYSA-N 330.160 4.014 30 30 EIEC O=C(OCC#Cc1ccc(-c2ccccn2)s1)c1cccs1 3125883 ZNJPNCYUQOBEHR-UHFFFAOYSA-N 325.414 4.080 30 30 EIEC CC1(C)CC(=O)C=C(SCC(=O)Nc2ccc(Cl)cc2)S1 126034 MWPAWGJHCSKYHN-UHFFFAOYSA-N 341.885 4.338 30 30 EIEC Cc1ccccc1NN=C1C(=O)N(c2ccccc2)c2ccccc21 254833462 QYOICKWNRBYOKH-UHFFFAOYSA-N 327.387 4.490 30 30 EIEC COc1ccc(CC/N=C(\C)c2cc(C)c(C)cc2O)cc1OC 13122550 WJUFRUHCFUDJJM-RCCKNPSSSA-N 327.424 4.078 30 30 EIEC C/C(=N/OC(=O)c1ccc(Cl)cc1Cl)c1oc(C)nc1C 12368896 ZFLRCALUJAWAEU-LSCVHKIXSA-N 327.167 4.179 30 30 EIEC Cc1ccc(C=NNc2nc(C(F)(F)F)nc3ccccc23)cc1 254758468 BGYNLIDTMVTKFM-UHFFFAOYSA-N 330.313 4.403 30 30 EIEC O=C(O/N=C/c1ccc(C#Cc2ccccc2)cc1)c1cccs1 3118979 PVTASXJPVIDZBC-RCCKNPSSSA-N 331.396 4.339 30 30 EIEC CCOC(=O)[C@@H]1C(=O)C=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1 384113 MBEZJVHYCSPIDX-BVYCBKJFSA-N 346.426 4.178 30 30 EIEC CCCCC[C@@H](O)/C=C/C=C/C/C=C/C=C/C(=O)CCCC(=O)O 96347808 RIUDRKHGFDAKPO-NUYQDFRLSA-N 334.456 4.367 30 30 EIEC CC1(C)CC(=O)C=C(SCC(=O)Nc2ccccc2Cl)S1 126047 XVPBYQSZOFGLJZ-UHFFFAOYSA-N 341.885 4.338 30 30 EIEC O=C(Nc1ccccc1)OCC#Cc1ccc(-c2ccccn2)s1 3138478 VZIWVCIUVCZSCU-UHFFFAOYSA-N 334.400 4.410 30 30 EIEC CC(C)(C)/C(=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 12367608 RWAMUGICPPTWFD-VLGSPTGOSA-N 343.339 4.332 30 30 EIEC COC(OC)c1ccc(C#N)c(SCc2ccc(Cl)cc2)n1 123447 KUCVIIDFTSKXSQ-UHFFFAOYSA-N 334.828 4.190 30 30 EIEC c1ccc(N=C2NN(c3ccccc3)CCN2c2ccccc2)cc1 604970931 UULAUDJZMYRSDJ-UHFFFAOYSA-N 328.419 4.206 30 30 EIEC O=C(Nc1ccc(Cl)cc1)O/N=C1\CCCC[C@H]1Cn1ccnc1 124786 RAVRMCSMBCNRNQ-JEEMYIIMSA-N 346.818 4.331 30 30 EIEC CC(C)(C)OC(=O)N1CCC([C@@H](C#N)c2ccc(F)cc2F)CC1 888084720 GXINJLWBMSJCPO-OAHLLOKOSA-N 336.382 4.219 30 30 EIEC N/C(Cc1cccc2ccccc12)=N\OC(=O)c1ccc(Cl)cc1 4392901 TTZWHUGCPXILQF-UHFFFAOYSA-N 338.794 4.165 30 30 EIEC C(=N/Nc1ncnc2sc(-c3ccccc3)cc12)\c1ccncc1 4335476 JJPSNJYKIXVUNC-SSDVNMTOSA-N 331.404 4.199 30 30 EIEC CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)NC(=S)N/N=C/C=C/c1ccccc1 100242431 CCZQEZHXRPBUSN-FJTQGOIDSA-N 341.524 4.365 30 30 EIEC Cc1ccsc1C=NNc1nc2ccccc2nc1C(F)(F)F 254498327 AMGWPLUIFRRINT-UHFFFAOYSA-N 336.342 4.465 30 30 EIEC FC(F)(F)c1ccnc(N/N=C/c2ccc(Cl)cc2Cl)n1 4324204 UELOHNJCPZMIHA-KPSZGOFPSA-N 335.116 4.248 30 30 EIEC C=C(CN(C)C)[C@@](Cc1ccccc1)(OC(=O)CC)c1ccccc1 3623586 QNYRJYLGBCLNFA-JOCHJYFZSA-N 337.463 4.196 30 30 EIEC in-man COc1ccc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2Cl)cc1 138996 ZBJYXCPBNHNAID-KGENOOAVSA-N 348.189 4.176 30 30 EIEC CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C 2265351443 KPCDGGNHYODURF-LEKSSAKUSA-N 328.452 4.226 30 30 EIEC CCCCCCCCCCCCCCOC[C@@H](O)COCCCO 111896544 IDJQJUSXRGFMSH-HXUWFJFHSA-N 346.552 4.464 30 30 EIEC Cc1ccc(C#N)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 40435155 AXUYVUMXFXGBPA-UHFFFAOYSA-N 343.386 4.093 30 30 EIEC O=C(/C=C1\SCC(=O)N1c1ccccc1)c1ccc(Cl)cc1 63598751 FJTCKKAPYQGXMV-YVLHZVERSA-N 329.808 4.144 30 30 EIEC CC(C)=C/C(C)=N/Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] 4322607 HPAUXADHNCESSE-CAOOACKPSA-N 346.265 4.276 30 30 EIEC COc1ccccc1C=NNC(=N)SCC=Cc1ccccc1 2265279838 PMUSXNXSNDTRPE-UHFFFAOYSA-N 325.437 4.000 30 30 EIEC Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)C=CN(C)C 2265272017 FYSJNJXLJWGIQD-UHFFFAOYSA-N 340.370 4.395 30 30 EIEC C#COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 604970602 DTANKXGIYBCKPG-AANPDWTMSA-N 338.447 4.444 30 30 EIEC CON=C(COc1cccc(C(F)(F)F)c1)c1ccc(OC)cc1 254865648 QUORYJIHXNGUCK-UHFFFAOYSA-N 339.313 4.144 30 30 EIEC Cc1ccc(/C(N)=N/OC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 4390541 FLZGHHRQRMFFFK-MRXNPFEDSA-N 338.451 4.161 30 30 EIEC C=C[C@@]1(C)Cc2c(OC(C)=O)ccc(OC(C)=O)c2C[C@@H]1C(=C)C 43014248 SRGHBWCDQWJMPC-XLIONFOSSA-N 328.408 4.020 30 30 EIEC biogenic N/C(Cc1cccs1)=N\OC(=O)Nc1cc(Cl)cc(Cl)c1 4394981 JHCYZEMGUGKKIU-UHFFFAOYSA-N 344.223 4.118 30 30 EIEC CN(C)/C=N/c1nnc(Sc2ccnc3cc(Cl)ccc23)s1 4335997 MEKAIZUJCFWEIN-CAOOACKPSA-N 349.872 4.112 30 30 EIEC CCCCCCCCCCCC1=NCCN1CCOCCC(=O)O 100096925 OURQEILTTSQHJV-UHFFFAOYSA-N 340.508 4.113 30 30 EIEC CC(=O)[C@@]12O[C@]1(C)C[C@H]1[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]12C 256456151 RPZJNTRYBOOGIG-RMGJYKHUSA-N 344.495 4.037 30 30 EIEC COc1ccc(C=CC(=O)c2ccc(-n3cccc3)cc2)cc1OC 2265270018 VGLAZJDFNNGORL-UHFFFAOYSA-N 333.387 4.391 30 30 EIEC CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCS 5758443 KWNLPAQLPZUUKG-UHFFFAOYSA-N 338.469 4.146 30 30 EIEC C=CCSc1nnc(C)n1-c1ccc(OCc2ccccc2)cc1 4366584 RHXWYCGZGKSRGG-UHFFFAOYSA-N 337.448 4.433 30 30 EIEC CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccno3)c2C#N)C1 153810 PLRWCDARMWKVHU-NSHDSACASA-N 343.452 4.401 30 30 EIEC COc1ccc(/C=N/Nc2ncnc3cc(C(C)(C)C)sc23)cc1 4324164 XKLAFGYKBRWMIK-UFFVCSGVSA-N 340.452 4.443 30 30 EIEC Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)cc1 139949 KOOVEQKFKSCTMT-VXLYETTFSA-N 348.834 4.491 30 30 EIEC Cc1ccc(NN=C2C(=O)N(c3ccccc3)c3ccccc32)cc1 254625121 UGWMOKYQBRQWEV-UHFFFAOYSA-N 327.387 4.490 30 30 EIEC N#CCCP(CCC#N)CCCCP(CCC#N)CCC#N 5113299 NHLZQBLVODMATA-UHFFFAOYSA-N 334.344 4.385 30 30 EIEC CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(Cc3ccco3)=C2C)C1(C)C 256068539 BEYOLLQLGMGJDC-NEWSRXKRSA-N 342.435 4.262 30 30 EIEC CON=Cc1ccc(Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 254706514 YRADGPKAEYERHG-UHFFFAOYSA-N 340.257 4.386 30 30 EIEC CN(C)/C=N/c1c(-c2nc(-c3ccc(Cl)cc3)cs2)cnn1C 4323297 MIKJMMURZJNYKE-VCHYOVAHSA-N 345.859 4.085 30 30 EIEC CC(=O)[C@@]12O[C@]1(C)C[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]12C 256456150 RPZJNTRYBOOGIG-QWQHXEMBSA-N 344.495 4.037 30 30 EIEC CCS[C@@H](C)C[C@@H]1CC(=O)C(/C(C)=N/OC/C=C/Cl)=C(O)C1 59172131 YFVJEPZJOFFBPS-OVLKIZBCSA-N 345.892 4.454 30 30 EIEC in-vitro O=C(Nc1ccc(/N=C/c2ccccc2O)cc1)c1ccccc1O 72678 OSVAVBWOKHPJJG-FYJGNVAPSA-N 332.359 4.101 30 30 EIEC CN(C)C=NC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1 255967875 CTIZMUPXJVLOPC-UHFFFAOYSA-N 325.799 4.218 30 30 EIEC O=C(ON=C1C[C@@H]2CCC[C@H](C1)N2Cc1ccccc1)c1ccccc1 4363443 WCOADNSFDMGVHH-OYRHEFFESA-N 348.446 4.417 30 30 EIEC C=CCSc1nc2cccc(F)c2c(=O)n1-c1ccc(C)c(C)c1 3118943 DKLYCOIQKOHUIV-UHFFFAOYSA-N 340.423 4.420 30 30 EIEC CC1(C)OB(c2cc(F)cc(OCC3CCCCC3)c2)OC1(C)C 384873292 KVGSTCARHSSBIU-UHFFFAOYSA-N 334.240 4.084 30 30 EIEC Fc1cc(Br)ccc1OC(F)(F)[C@@H](F)C(F)(F)F 145516269 OAIBMYMWAZXOKB-ZETCQYMHSA-N 341.020 4.460 30 30 EIEC O=C(Oc1ccc(Cl)cc1)c1cncc(C#Cc2ccccc2)c1 170186 NIHHGLLTSCKKQI-UHFFFAOYSA-N 333.774 4.354 30 30 EIEC O=C(O/N=C/c1ccc(C#Cc2ccccc2)cc1)c1ccccc1 3118977 YKIVJYGSBVDVSI-HAVVHWLPSA-N 325.367 4.277 30 30 EIEC FC(F)(F)C(F)(O[C@@](F)(Cl)C(F)(F)Cl)C(F)(F)F 111898663 ZLYQMQIBEIPMSS-GSVOUGTGSA-N 336.940 4.487 30 30 EIEC CC(C)=C[C@@H]1[C@H](C(=O)O[C@H]2CC(=O)C([C@H]3C=CCC3)=C2C)C1(C)C 212603982 YJXNJQHBVKTWCC-JHDROBOHSA-N 328.452 4.392 30 30 EIEC CN(C)C=CC(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1 2265278969 MGIMYJVHJOTAAF-UHFFFAOYSA-N 341.358 4.164 30 30 EIEC CCOc1ccc(Br)cc1/C=N/c1ccc2c(c1)OCO2 71131 IJBMILQDOGGINO-GIJQJNRQSA-N 348.196 4.327 30 30 EIEC COC(=O)c1scc(C)c1N/N=C/c1c(F)cccc1Cl 4324027 VQYOLYSOZJHNKQ-UBKPWBPPSA-N 326.780 4.082 30 30 EIEC CCCCCCCC[C@H](O)/C=C/C=C\C=C\[C@H](O)CCCC(=O)O 71329697 NGTXCORNXNELNU-BOIFFFMUSA-N 338.488 4.382 30 30 EIEC in-vitro CC1=Cc2ccccc2[C@]2(C#N)C(=S)N(c3ccc(F)cc3)C(=O)N12 478171 IIALXSDNGRQPII-LJQANCHMSA-N 349.390 4.189 30 30 EIEC CC(=O)c1ccc(C#CCOC(=O)Nc2ccc(Cl)cc2)s1 3137744 LCRSGNREKGPJEG-UHFFFAOYSA-N 333.796 4.204 30 30 EIEC CC1(C)OB(c2cc3c(OCc4ccccc4)cccc3[nH]2)OC1(C)C 208396834 JTLNBEPQQDWSGS-UHFFFAOYSA-N 349.239 4.046 30 30 EIEC CC(=O)[C@@]12O[C@]1(C)C[C@H]1[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]12C 96331849 RPZJNTRYBOOGIG-QEUFBQCUSA-N 344.495 4.037 30 30 EIEC COc1cccc(-c2c(C#N)c(OC)nc3c2Cc2ccccc2-3)c1 159790 NENJTVXNVHTUBQ-UHFFFAOYSA-N 328.371 4.209 30 30 EIEC CC(=O)C1=C(O)C(=O)N(c2ccc(C)c(Cl)c2)[C@H]1C1CCCCC1 34029766 KPFBJLCGAVPQRV-KRWDZBQOSA-N 347.842 4.345 30 30 EIEC FC(F)(Br)C(F)(F)O[C@](F)(Cl)C(F)(F)Cl 33609273 NGNRMWPNTBTVNN-VKHMYHEASA-N 347.839 4.277 30 30 EIEC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C=[N+]=[N-] 13604312 LCUJWGFEKPBUNF-YFWFAHHUSA-N 340.467 4.004 30 30 EIEC CSc1nc(-c2ccccc2)nc(Sc2ccccn2)c1C#N 132117 FUTJUCDKVGORIB-UHFFFAOYSA-N 336.445 4.283 30 30 EIEC Brc1ccc2[nH]cc(C=NOCc3ccccc3)c2c1 254292884 OVJSPXCZTQLCDJ-UHFFFAOYSA-N 329.197 4.481 30 30 EIEC CC(C)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2Cl)cc1 107218 UTWHUWNLJDBYFR-UHFFFAOYSA-N 334.828 4.136 30 30 EIEC CSc1nnc(SC2=CC(=O)C[C@@H](c3ccccc3)C2)s1 142731 WDLAIVBTFNPRAO-LLVKDONJSA-N 334.491 4.383 30 30 EIEC Cc1cc(C)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1 4390356 IXDDFTVUJUJFDO-CNHKJKLMSA-N 326.278 4.005 30 30 EIEC CN(C)/C=N/c1nnc(SCc2c(Cl)cccc2Cl)s1 4323346 FSKKVNXTGLHKOL-VIZOYTHASA-N 347.296 4.359 30 30 EIEC CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1C1CCCCC1 3952080 AUWLMSMNUGBJKE-MRXNPFEDSA-N 333.815 4.037 30 30 EIEC CN(CCC#N)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1 4361492 KRYFVDFHMVRUNQ-UHFFFAOYSA-N 328.439 4.185 30 30 EIEC COc1ccc([C@H]2Nc3[nH]nc(C)c3C3=C2C(=O)CC(C)(C)C3)cc1 173464 OVHKJRCBVNGXCU-GOSISDBHSA-N 337.423 4.036 30 30 EIEC CCCCC[C@H]1O[C@@H]1[C@@H](O)/C=C\CCCCCCCC(=O)OC 33954755 KUCGUAVQKWTIDU-OEWRHQHNSA-N 326.477 4.155 30 30 EIEC N#Cc1c(Cl)c(C#N)c(Nc2cccc(F)c2)c(C#N)c1Cl 3607217 ASURHLVWMBKSSP-UHFFFAOYSA-N 331.137 4.491 30 30 EIEC CCCOc1ccccc1/C=N/NC(=S)Nc1ccc(C)c(C)c1 4347956 COJRIIFRQQAVQZ-DEDYPNTBSA-N 341.480 4.413 30 30 EIEC CCCCCCCCCCC[C@H]1SC[C@@H](C(=O)O)N1C(C)=O 95722876 IMYXKVFFBLITRP-JKSUJKDBSA-N 329.506 4.282 30 30 EIEC CN(C)C=CC(=O)c1ccc(OCc2c(F)cccc2Cl)cc1 2265270003 PHLLAAIMAXZINU-UHFFFAOYSA-N 333.790 4.316 30 30 EIEC CN(C)/C=C/C(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1 142665 TTWCBSZHMSVJBI-ZHACJKMWSA-N 326.783 4.262 30 30 EIEC COc1c(C(=O)O/N=C/c2c(F)cccc2Cl)csc1Cl 165901 NOUMBSSDJWTBIK-YAXRCOADSA-N 348.182 4.394 30 30 EIEC CCS[C@H](C)C[C@H]1CC(=O)C(/C(C)=N/OC/C=C/Cl)=C(O)C1 100222882 YFVJEPZJOFFBPS-LXMHMSOSSA-N 345.892 4.454 30 30 EIEC in-vitro CC(=O)C(=CNc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1 2265272063 QISWMJAAMURTOQ-UHFFFAOYSA-N 348.324 4.229 30 30 EIEC CC(C)(C)C(=O)Oc1ccc(N=Cc2ccc3c(c2)OCO3)cc1 254303579 KDTHURYXXOLEGX-UHFFFAOYSA-N 325.364 4.117 30 30 EIEC COc1ccc(NC(=O)Nc2cncc(C#Cc3ccccc3)c2)cc1 170504 JFVWPUCMFYETHL-UHFFFAOYSA-N 343.386 4.134 30 30 EIEC O=C(Nc1ccc(Cl)cc1)O/N=C1\CCCC[C@@H]1Cn1ccnc1 124801 RAVRMCSMBCNRNQ-IQQDNESTSA-N 346.818 4.331 30 30 EIEC O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3cccs3)s2)nc1 4363158 XDRGLXMDXCLMDW-CXUHLZMHSA-N 330.394 4.226 30 30 EIEC CC1(C)OB(c2ccc(C=NC3CCCCCC3)cc2)OC1(C)C 2265228136 DAJPGJQEVFIZDH-UHFFFAOYSA-N 327.277 4.128 30 30 EIEC Cc1onc(-c2ccccc2Cl)c1C(=O)N(CCC#N)C(C)C 4323730 MUIYGAHIXADKGA-UHFFFAOYSA-N 331.803 4.068 30 30 EIEC O=c1c2cc(-c3ccccc3)sc2ncn1/N=C/c1cccs1 160361 FHBHCDPKXXBZEA-VXLYETTFSA-N 337.429 4.069 30 30 EIEC Cc1cc(/C(N)=N/OC(=O)c2ccccc2C)c(-c2ccccc2)o1 4390693 TUUGTMGBHUKKTA-UHFFFAOYSA-N 334.375 4.041 30 30 EIEC CC1(C)OB([C@H]2CCCC[C@@H]2B2OC(C)(C)C(C)(C)O2)OC1(C)C 210717502 SFKOPBKHPOIHAU-KBPBESRZSA-N 336.090 4.485 30 30 EIEC CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 253618002 KPCDGGNHYODURF-STHVQZNPSA-N 328.452 4.226 30 30 EIEC O=[N+]([O-])c1cc(C=NO)ccc1Oc1cccc(C(F)(F)F)c1 263630635 RXWMVBYXOVJFBW-UHFFFAOYSA-N 326.230 4.214 30 30 EIEC C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/O)CC[C@H]4[C@@H]3CC[C@]21CC 263584040 ISHXLNHNDMZNMC-QAEMLZSRSA-N 327.468 4.144 30 30 EIEC C=CCN(Cc1ccccc1)[C@H]1CCCC[C@@]1(O)C#Cc1ccccc1 536553484 HMQTXYVRFVWHHV-BJKOFHAPSA-N 345.486 4.400 30 30 EIEC C=CCNC(=S)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1 2148393 IOUCXMNHBMYDBQ-INIZCTEOSA-N 348.924 4.410 30 30 EIEC O=C1C(=NOCc2ccc(F)cc2)c2ccccc2N1c1ccccc1 254765899 NCPGRFYAAKSLRW-UHFFFAOYSA-N 346.361 4.425 30 30 EIEC N#Cc1ccc(NC(=O)c2c(F)cccc2F)cc1C(F)(F)F 74567 XQKYLOURWNPEIF-UHFFFAOYSA-N 326.224 4.108 30 30 EIEC CC1(C)OB([C@H]2CCCC[C@H]2B2OC(C)(C)C(C)(C)O2)OC1(C)C 210717464 SFKOPBKHPOIHAU-OKILXGFUSA-N 336.090 4.485 30 30 EIEC Cc1cc(Cl)ccc1NC(=S)N/N=C/c1ccc(N(C)C)cc1 71858 VKGREVSEBNSSTD-YBFXNURJSA-N 346.887 4.035 30 30 EIEC C(=N/Nc1nc(-c2ccc3c(c2)OCCO3)cs1)\c1cccs1 4394997 TUOYZZFEIVXLFF-RQZCQDPDSA-N 343.433 4.089 30 30 EIEC COc1ccc([C@@H]2Nc3[nH]nc(C)c3C3=C2C(=O)CC(C)(C)C3)cc1 173461 OVHKJRCBVNGXCU-SFHVURJKSA-N 337.423 4.036 30 30 EIEC C=CCNC(=S)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1 2148391 IOUCXMNHBMYDBQ-MRXNPFEDSA-N 348.924 4.410 30 30 EIEC O=C(/C=C/OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 161112 JITGUANFFXDMGD-MDZDMXLPSA-N 338.256 4.398 30 30 EIEC CN1CCN(c2ccccc2/C=N/c2ccc(C(C)(C)C)cc2)CC1 112666 FRKSEMZCHDLTLM-HAVVHWLPSA-N 335.495 4.487 30 30 EIEC COC(=O)c1ccc2c(c1)c(C(C)(C)C#N)cn2C(=O)OC(C)(C)C 95936810 QDXNSJQXDJKHKO-UHFFFAOYSA-N 342.395 4.012 30 30 EIEC CS/C(=N/C#N)NCc1c(Cl)cccc1Oc1ccccc1 4323440 OUQKIOIWXROUAI-UHFFFAOYSA-N 331.828 4.422 30 30 EIEC CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2CC(=O)C([C@H]3C=CCC3)=C2C)C1(C)C 31356977 YJXNJQHBVKTWCC-BUIAKZPTSA-N 328.452 4.392 30 30 EIEC CN1CCN(c2ccccc2/C=N/c2cc(Cl)cc(Cl)c2)CC1 112631 UNGZTWLLEWSASW-FYJGNVAPSA-N 348.277 4.496 30 30 EIEC C[C@@H]1C[C@@H]1C#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 22063096 VTRDGEWILKMMRP-TVLCNXBWSA-N 329.705 4.319 30 30 EIEC in-vitro O=C(ON=Cc1c(-c2ccccc2)nc2sccn12)c1ccccc1 254741585 BEQWUMLZDPCETJ-UHFFFAOYSA-N 347.399 4.254 30 30 EIEC CN(C)/C=C/C(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1 123756 OAAYFUMERHQNLE-BQYQJAHWSA-N 326.343 4.087 30 30 EIEC COc1ccc(C(=O)ON=C2CCCc3c2[nH]c2ccccc32)cc1 254292141 QNRNZAJIMSSRJC-UHFFFAOYSA-N 334.375 4.074 30 30 EIEC Cc1nn(-c2ccccc2)cc1/C=N/Nc1nc2ccccc2s1 4335164 QPXZJCFQRZMBHF-YBFXNURJSA-N 333.420 4.236 30 30 EIEC Cc1ccc(/C(N)=N/OC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 4390540 FLZGHHRQRMFFFK-INIZCTEOSA-N 338.451 4.161 30 30 EIEC CN(/N=C/c1cc(Cl)cc(Cl)c1O)/C(S)=N\C(C)(C)C 13657667 ADJHAOREQGPZCH-FRKPEAEDSA-N 334.272 4.049 30 30 EIEC COc1ccc(/C=N/c2ccc(NC(=O)c3ccccc3O)cc2)cc1 72685 NKAWLTWEFOGHAZ-HYARGMPZSA-N 346.386 4.404 30 30 EIEC N#Cc1ccc(CNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1 97729 AOFOUPKNYVLWIL-UHFFFAOYSA-N 336.247 4.352 30 30 EIEC FC(F)(F)C(F)(O[C@](F)(Cl)C(F)(F)Cl)C(F)(F)F 111898665 ZLYQMQIBEIPMSS-VKHMYHEASA-N 336.940 4.487 30 30 EIEC COc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N 79769 ZGTDCHGEJFYKTO-UHFFFAOYSA-N 330.343 4.025 30 30 EIEC N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1CC2 159927 QNPJWVVGNDUOGF-UHFFFAOYSA-N 332.790 4.333 30 30 EIEC C#C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 6067917 IVINXMJXYQJLGF-ZXYIWLIBSA-N 326.480 4.129 30 30 EIEC N#CCc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 126850 WHRXUFAXVUYLBQ-UHFFFAOYSA-N 326.705 4.399 30 30 EIEC C#C[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C=C(OC)CC[C@@H]4[C@@H]3CC[C@@]21CC 96030441 JJDZOSISUWLMOH-QANWUKQVSA-N 326.480 4.454 30 30 EIEC in-vitro O=C(Nc1ccc(Cl)cc1)c1cncc(C#Cc2ccccc2)c1 170160 XYHVENHARHKKDE-UHFFFAOYSA-N 332.790 4.387 30 30 EIEC CN(C)C=CC(=O)C(=Cc1ccccc1)Oc1ccc(Cl)cc1 2265279459 JFDSVFCFRDKETD-UHFFFAOYSA-N 327.811 4.404 30 30 EIEC C=CCc1c(C)nc(-c2ccc(F)c(Cl)c2)nc1OC(=O)N(C)C 89258 JWFSBIWGJYUFOD-UHFFFAOYSA-N 349.793 4.033 30 30 EIEC CN(C)/C=N/C(=S)c1sccc1COc1ccc(Cl)cc1 4389919 VZIZKKSBHQKHFR-LICLKQGHSA-N 338.885 4.246 30 30 EIEC O=C1CC(c2cccs2)CC(=O)C1=CNc1ccccc1Cl 149246 SOWYTRPWBLDWAC-UHFFFAOYSA-N 331.824 4.413 30 30 EIEC N#Cc1ccc(C#CCOC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 3129165 RBSVXIQRGNWDLQ-UHFFFAOYSA-N 345.185 4.465 30 30 EIEC CSc1sc(C(=O)/C=C/N(C)C)c(-c2cccs2)c1C#N 149593 WETKEKWLVZBMSK-VOTSOKGWSA-N 334.491 4.328 30 30 EIEC O=C1CS/C(=N\c2cccc(F)c2)N1Cc1ccccc1Cl 13468491 OBGDKHYNJPKIMO-MNDPQUGUSA-N 334.803 4.242 30 30 EIEC Cc1ccc(NC(=S)N/N=C2\CSCc3ccccc32)cc1C 138481 FQFLYDIRNOSWJR-LVZFUZTISA-N 341.505 4.241 30 30 EIEC C#CC(CC)(CC)NC(=O)COc1cc(Cl)c(Cl)cc1Cl 145683 CTOAIMQJGIHGQX-UHFFFAOYSA-N 348.657 4.334 30 30 EIEC CC1(C)OB(c2cc3cc(OCc4ccccc4)ccc3[nH]2)OC1(C)C 208396952 GKZNNQUTYGZCQH-UHFFFAOYSA-N 349.239 4.046 30 30 EIEC CCOC(=O)[C@@H]1C(=O)C=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccccc1 104564632 MBEZJVHYCSPIDX-YUXAGFNASA-N 346.426 4.178 30 30 EIEC COc1ccccc1-c1c(C#N)c(OC)nc2c1CCc1ccccc1-2 103126 UJUXEZPFNUETCL-UHFFFAOYSA-N 342.398 4.403 30 30 EIEC C=C[C@]1(C)Cc2c(OC(C)=O)ccc(OC(C)=O)c2C[C@H]1C(=C)C 43014241 SRGHBWCDQWJMPC-FXAWDEMLSA-N 328.408 4.020 30 30 EIEC biogenic COc1ccc([C@H]2C[C@H]2C(C)=NOC(=O)c2ccc(F)cc2)cc1 254871775 JSTWPIVFSOQCCS-ZWKOTPCHSA-N 327.355 4.171 30 30 EIEC Cc1cccc(N=C2SCC(=O)N2CCc2ccc(Cl)cc2)c1 725236999 WPUUBODUBPZOHJ-UHFFFAOYSA-N 344.867 4.454 30 30 EIEC Oc1ccc(O)c(/C=N/c2ccccc2/N=C/c2cc(O)ccc2O)c1 2526443 CSSNBAFBEWRGCG-XHQRYOPUSA-N 348.358 4.010 30 30 EIEC COC(=O)CCN1CCCc2cc(/N=N/c3ccc(C#N)cc3)ccc21 4344371 ARWHEXPWISTRHM-GHVJWSGMSA-N 348.406 4.289 30 30 EIEC C#CCSc1nccc(-c2cc(-c3ccc(Cl)cc3)no2)n1 2143864 MJBGMUAHEKKYQO-UHFFFAOYSA-N 327.796 4.177 30 30 EIEC