smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N/C(=N\OC(=O)c1ccccc1Cl)c1nccnc1Oc1cccc(C(F)(F)F)c1 8648511 BMHPNTLYWVTVEB-UHFFFAOYSA-N 436.777 4.418 30 30 IIEC COc1ccc(CCN2Cc3c(N=Cc4ccc(O)cc4O)cccc3C2=O)cc1OC 254435026 WJIBKMPFGBUXDG-UHFFFAOYSA-N 432.476 4.064 30 30 IIEC C/C(=N\OCC(=O)O/N=C(\N)COc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 8648440 KQMZARDGULMLIY-FOKLQQMPSA-N 444.702 4.282 30 30 IIEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@H](O)CO 60258857 BKZCZANSHGDPSH-XSZXJSRZSA-N 430.626 4.298 30 30 IIEC O=S(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F 627276273 XZQYMZQYKVXUGS-UHFFFAOYSA-N 446.156 4.264 30 30 IIEC COC(=O)C=C1O[C@](C)(OC)O[C@]12CC[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]12C 2265347501 KCQHQCDHFVGNMK-GFVQFDCKSA-N 430.541 4.291 30 30 IIEC C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccn(S(=O)(=O)c2ccccc2)c1 12339295 MWFASFSOFQVNQY-ZVHZXABRSA-N 436.411 4.325 30 30 IIEC CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 8636978 NQEFZLHIBJRGNT-OFNKIYASSA-N 446.488 4.490 30 30 IIEC O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]21Cl 263595694 DWFAWQIONXMAJQ-QEYWKRMJSA-N 435.732 4.454 30 30 IIEC CN(CC#N)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 96347074 KLYPZECFBKUPII-WOUSRVCJSA-N 444.684 4.471 30 30 IIEC O[C@H](CNCc1ccc(Cl)cc1)CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1 12369013 JHYPUIPZEJEFFE-XIDZHNATSA-N 441.742 4.489 30 30 IIEC CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 12340748 NQEFZLHIBJRGNT-NZQKXSOJSA-N 446.488 4.490 30 30 IIEC CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 12340747 NQEFZLHIBJRGNT-REWPJTCUSA-N 446.488 4.490 30 30 IIEC CCCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238790718 NYDYORLEZFCLCZ-NHTNDUFYSA-N 446.669 4.455 30 30 IIEC COc1ccc(/C(C)=N/Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1CC#N 12339794 HOVCCYIBDOKUQA-AUEPDCJTSA-N 437.334 4.433 30 30 IIEC N#Cc1cccnc1N1CCCN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 13465341 MLZSFSOSEMZUJD-UHFFFAOYSA-N 427.508 4.276 30 30 IIEC COc1cc2ncnc(Nc3cccc(C#N)c3)c2cc1OCCCCCCC(=O)NO 59181851 NWVZZRDRMRWPHH-UHFFFAOYSA-N 435.484 4.088 30 30 IIEC N/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccnc1Oc1cccc(C(F)(F)F)c1 8648510 DKZBDWWANRHBLI-UHFFFAOYSA-N 436.777 4.418 30 30 IIEC CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=NNC(=S)Nc1ccccc1)c1ccccc1 1082838158 ZYNZKQXPWWRSLX-NRFANRHFSA-N 427.533 4.416 30 30 IIEC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)ON=C2C3CC4CC(C3)CC2C4)cc1 1037255 LMBYKDKBPJPVDB-UHFFFAOYSA-N 432.586 4.466 30 30 IIEC CN(C)C=NC(=O)c1ccc(C(=CN(C)C)c2ncc(C(F)(F)F)cc2Cl)s1 2265278926 ZDNBSAJUQVURCY-UHFFFAOYSA-N 430.883 4.496 30 30 IIEC N/C(=N/OC(=O)c1csc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12368998 WVEBCSOMOQRYCT-UHFFFAOYSA-N 427.282 4.171 30 30 IIEC CCCCCCCCCCCCOCCOCCOCCOCCOP(=O)(O)O 111487586 PSBRNAUTQGUEPB-UHFFFAOYSA-N 442.530 4.083 30 30 IIEC C=C(C)[C@@H](O)Cc1c(O)cc(O)c2c(=O)cc(-c3cc(O)c(O)c(CC=C(C)C)c3)oc12 2265341368 ZUJJBJPIDBLZMS-KRWDZBQOSA-N 438.476 4.271 30 30 IIEC CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 8636979 NQEFZLHIBJRGNT-NFBKMPQASA-N 446.488 4.490 30 30 IIEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)CO 60258864 BKZCZANSHGDPSH-SNZQZGEVSA-N 430.626 4.298 30 30 IIEC C#CCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(/C=C/C=C/c3ccccc3)C=CC1=C2 952959740 OLFSHALJABVHGP-JMQWPVDRSA-N 429.279 4.040 30 30 IIEC COC(=O)[C@H](C=NOCc1ccc(Cl)cc1Cl)NC(=O)c1cccc(Cl)c1 2265279125 JWVDVPDNHUNRIB-INIZCTEOSA-N 429.687 4.121 30 30 IIEC Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1cncc(C#Cc2ccccc2)c1 1039820 AWYFJXJHLXDBRD-UHFFFAOYSA-N 425.517 4.008 30 30 IIEC N#CC1(CNc2nc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)cs2)CCOCC1 1848349947 ZGILEDFJALNOOH-SHTZXODSSA-N 447.008 4.273 30 30 IIEC CC1=C([n+]2cccc(C)c2)C(=O)NC(=O)/C1=N\Nc1ccc(/N=N/c2ccccc2)cc1 38634065 SWGDJEZZEHWPGU-UHFFFAOYSA-O 425.472 4.053 30 30 IIEC C=C(C)[C@H](O)Cc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O 2265341366 JPFJJMJUQCHCBQ-QGZVFWFLSA-N 438.476 4.271 30 30 IIEC Cc1cccc(C)c1N1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)C3CCN2CC3)CC1 2265279516 FATQZXFHYAJLKK-UHFFFAOYSA-N 446.551 4.174 30 30 IIEC CC(=O)/C(=C\N=[S@@](C)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 13466272 CLHPYWUPKPCTBN-JHSVMATKSA-N 432.350 4.354 30 30 IIEC CC1=NN(c2ccccc2)C(=O)[C@H]1C(=NNC(=S)Nc1ccccc1)c1ccccc1 1082838159 ZYNZKQXPWWRSLX-OAQYLSRUSA-N 427.533 4.416 30 30 IIEC N/C(Cn1ccc(C(F)(F)F)n1)=N\OC(=O)Nc1ccc(SC(F)(F)F)cc1 8618157 HYWDGRTWXKHAOW-UHFFFAOYSA-N 427.330 4.035 30 30 IIEC CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(F)cc1 8637023 NFRYMPMLOGUXQE-UHFFFAOYSA-N 447.466 4.043 30 30 IIEC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C(/N)c1ccc([N+](=O)[O-])o1 12368119 WBOSAFVVNJCZJO-UHFFFAOYSA-N 440.199 4.327 30 30 IIEC O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@@]21Cl 263595692 DWFAWQIONXMAJQ-AATLWQCWSA-N 435.732 4.454 30 30 IIEC Cc1c(NC(=O)O/N=C(/N)c2ccccc2)sc2nc(-c3ccc(Cl)cc3)nn12 12369843 PLYHVSQBTFYXBU-UHFFFAOYSA-N 426.889 4.289 30 30 IIEC N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1cccc(CS(=O)(=O)c2cccs2)c1 13466049 WTKGAYSAPZZZHF-UHFFFAOYSA-N 449.941 4.244 30 30 IIEC CC(=O)/C(=C\N=[S@](C)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 8648389 CLHPYWUPKPCTBN-BQHRQADXSA-N 432.350 4.354 30 30 IIEC CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](C2)[C@@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1 203639335 MYPUONINDNZBTH-URLQWDBASA-N 439.365 4.323 30 30 IIEC N#Cc1nc(O)n(-c2ccc(OC(F)(F)F)cc2)c(=N)c1N=CC=Cc1ccccc1 2265279730 FGYJZBOFEPRYQG-UHFFFAOYSA-N 425.370 4.243 30 30 IIEC CON=Cc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1 254525460 SIVYXHRPJCLESR-UHFFFAOYSA-N 430.508 4.487 30 30 IIEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COC[C@H](O)CO 60258860 BKZCZANSHGDPSH-UHAUOVHRSA-N 430.626 4.298 30 30 IIEC COC(=O)c1ccc(Cl)cc1N(CCCC#N)S(=O)(=O)c1ccc(Cl)cc1 2153597 ULKGLODYHRGPCN-UHFFFAOYSA-N 427.309 4.279 30 30 IIEC Cc1c(C(=O)O/N=C/c2ccc(OC(F)(F)F)cc2)sc2nc(C(F)(F)F)nn12 1032040 HANXSMQWDXYPFL-GEVRCRHISA-N 438.309 4.208 30 30 IIEC Cc1cc(C)cc(CC(=O)N(O)[C@@H]2CCCC[C@H]2N(O)C(=O)Cc2cc(C)cc(C)c2)c1 263584398 RRDQDADLTLXIIL-DNQXCXABSA-N 438.568 4.452 30 30 IIEC O[C@@H](CNCc1ccc(Cl)cc1)CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1 12369012 JHYPUIPZEJEFFE-PIICOGJCSA-N 441.742 4.489 30 30 IIEC O=C1Nc2ccc(Br)cc2/C1=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 12367495 YJGQRXNXARSRIB-UHFFFAOYSA-N 444.270 4.249 30 30 IIEC CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21 4213793 CPHJTSJQUQZOLJ-ISIDMKFXSA-N 426.578 4.484 30 30 IIEC in-man CCOC(=O)c1c(C)[nH]c(=O)c(C(=O)/C=C/c2ccccc2)c1-c1ccc(N(C)C)cc1 238790546 SYRFZRYADYBFQF-LFIBNONCSA-N 430.504 4.489 30 30 IIEC N#Cc1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 1036090 RHOSYJVBAYGGRH-UHFFFAOYSA-N 436.884 4.178 30 30 IIEC O=C(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1F 3128778 SENAYKQLIDCFDP-UHFFFAOYSA-N 429.313 4.276 30 30 IIEC O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]21Cl 263595695 DWFAWQIONXMAJQ-XKNYDFJKSA-N 435.732 4.454 30 30 IIEC N/C(=N/OC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccc(Cl)cc1 12369911 YSYSVLFBPPWXDL-UHFFFAOYSA-N 449.816 4.046 30 30 IIEC O=P(O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 72400092 FZTRDYSPWWJCOF-UHFFFAOYSA-N 444.080 4.225 30 30 IIEC biogenic,in-vitro COC(=O)[C@H](C=NOCc1c(Cl)cccc1Cl)NC(=O)c1cccc(Cl)c1 2265279159 VFRAWMJCEOIWQR-INIZCTEOSA-N 429.687 4.121 30 30 IIEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COC[C@@H](O)CO 60258868 BKZCZANSHGDPSH-RXWKEIDKSA-N 430.626 4.298 30 30 IIEC Cc1ccc(S(=O)(=O)OC[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 2386804 BHNNSMYTMZUXLZ-QFIPXVFZSA-N 439.533 4.238 30 30 IIEC in-vitro Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])s1 8648853 HJWWKUMAQTVHJM-UHFFFAOYSA-N 441.252 4.404 30 30 IIEC O=S(=O)(OCOS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12 100121431 VORRFUUQXVSQOQ-UHFFFAOYSA-N 428.487 4.061 30 30 IIEC CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59565750 UFSKIYBOKFBSOA-GNADVCDUSA-N 432.642 4.064 30 30 IIEC CN(C)/C=C1\C(=O)c2ccc(Cl)cc2N(Cc2c(F)cccc2Cl)S1(=O)=O 1044595 OROVLFSATAOHMG-LICLKQGHSA-N 429.300 4.068 30 30 IIEC COc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)C(=Cc1ccc(Cl)cc1)C2=O 2265279252 VKCHOSUHLJFCPR-QGZVFWFLSA-N 425.790 4.357 30 30 IIEC CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@H](N)CCCCN 14243638 HXQRGYNEDCHJPJ-XZOQPEGZSA-N 438.701 4.251 30 30 IIEC N/C(=N\OC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1 13658048 VIKGKQJHOOOBOY-UHFFFAOYSA-N 442.319 4.387 30 30 IIEC C[C@H](NC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\O)c1ccccc1 8637043 WBJGWNPZMJZUMC-JFODUHFUSA-N 432.392 4.201 30 30 IIEC COC(=O)[C@@H](C=NOCc1c(Cl)cccc1Cl)NC(=O)c1cccc(Cl)c1 2265279160 VFRAWMJCEOIWQR-MRXNPFEDSA-N 429.687 4.121 30 30 IIEC C=CCN(CCN(C)C(C)=Nc1cc(C)cc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 254440670 FRGZXGIPTISFLY-UHFFFAOYSA-N 444.557 4.070 30 30 IIEC C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\O)c1ccccc1 8637044 WBJGWNPZMJZUMC-MUYRKDRFSA-N 432.392 4.201 30 30 IIEC COC(=O)C=C1O[C@](C)(OC)O[C@]12CC[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 2265347503 KCQHQCDHFVGNMK-RWLAFCQLSA-N 430.541 4.291 30 30 IIEC COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/OC(=O)Nc1ccc(Cl)cc1 1031951 LZZYJYYLAUSNQG-YSURURNPSA-N 434.786 4.173 30 30 IIEC O=[N+]([O-])c1ccc([C@H]2CCCCC2=NOS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 254852988 DDBBQFDJELHDPN-OAHLLOKOSA-N 437.405 4.061 30 30 IIEC COc1ccc(CN2C(=O)c3ccccc3[C@@H](C=NOCc3ccc(F)cc3)C2=O)cc1 254381370 LSRGFHKCOSGKKJ-HSZRJFAPSA-N 432.451 4.303 30 30 IIEC aggregator C=C(C)[C@@H](O)Cc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O 2265341365 JPFJJMJUQCHCBQ-KRWDZBQOSA-N 438.476 4.271 30 30 IIEC COC(=O)C(=C\c1c[nH]c2ccccc12)/C(=C\c1ccccc1/N=C/N(C)C)C(=O)OC 195779746 DLXIYMQIGAMDAW-MPUUIFPZSA-N 431.492 4.202 30 30 IIEC COC(=O)C=C1O[C@](C)(OC)O[C@]12CC[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C 2265347500 KCQHQCDHFVGNMK-DRBKPPRRSA-N 430.541 4.291 30 30 IIEC Cn1nc(C(F)(F)F)c2cc(C(=O)O/N=C(\N)c3ccc(C(F)(F)F)cc3)sc21 8618119 VSFPPJJOEZCNTG-UHFFFAOYSA-N 436.337 4.150 30 30 IIEC C=CCNC(=O)CSc1nnc(COc2ccc(C)c3c2CCC3)n1-c1ccccc1 8647855 WWBYFGILOXKAMC-UHFFFAOYSA-N 434.565 4.038 30 30 IIEC COC(=O)C=C1O[C@](C)(OC)O[C@]12CC[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]12C 2265347502 KCQHQCDHFVGNMK-IVUJLWJZSA-N 430.541 4.291 30 30 IIEC CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C2)[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1 201648027 MYPUONINDNZBTH-ALKREAHSSA-N 439.365 4.323 30 30 IIEC in-vitro COc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)C(=Cc1ccc(Cl)cc1)C2=O 2265279251 VKCHOSUHLJFCPR-KRWDZBQOSA-N 425.790 4.357 30 30 IIEC C=C(C)[C@H](O)Cc1c(O)cc(O)c2c(=O)cc(-c3cc(O)c(O)c(CC=C(C)C)c3)oc12 2265341369 ZUJJBJPIDBLZMS-QGZVFWFLSA-N 438.476 4.271 30 30 IIEC Cc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)c(C)n(N=Cc3ccc(F)cc3)c2=O)cc1 254518922 NCMBSLBFUATDTG-UHFFFAOYSA-N 429.455 4.129 30 30 IIEC CC(=O)N(c1ccccc1)c1nc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cs1 38807133 FGQIJIJCFITRRC-VXLYETTFSA-N 426.414 4.090 30 30 IIEC CCCCCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59565746 UFSKIYBOKFBSOA-SJSRKZJXSA-N 432.642 4.064 30 30 IIEC C[C@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 11616819 OPAHEYNNJWPQPX-JLCFBVMHSA-N 437.475 4.243 30 30 IIEC O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@]1(Cl)C(=O)C(Cl)=C(Cl)[C@@]21Cl 263595693 DWFAWQIONXMAJQ-AXTSPUMRSA-N 435.732 4.454 30 30 IIEC Cn1c(SC/C(N)=N/OC(=O)c2cccs2)nnc1-c1ccc(C(C)(C)C)cc1 12369608 FMGZAUYEMBLGRW-UHFFFAOYSA-N 429.571 4.062 30 30 IIEC COc1ccc(CCNC(=O)c2ccccc2/N=C/c2ccc(N(C)C)cc2)cc1OC 1045539 IRHPZTJZQZIYBH-MTDXEUNCSA-N 431.536 4.493 30 30 IIEC N/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 2151364 OOBSMPJMRSRYTN-UHFFFAOYSA-N 430.757 4.472 30 30 IIEC COc1ccc(NC(=O)C(=NNc2cccc(C(F)(F)F)c2)C(=O)C(F)(F)F)cc1 254382433 YUYAOMHOXMCEDC-UHFFFAOYSA-N 433.308 4.252 30 30 IIEC CCCCCCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238790719 NYDYORLEZFCLCZ-RXFVIIJJSA-N 446.669 4.455 30 30 IIEC CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(OC)cc(O)c(C(=O)CCC)c2O)C1=O 100377084 GAHOBHHMYUYJDT-UHFFFAOYSA-N 446.496 4.234 30 30 IIEC in-man CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccccc1C 8637024 PFVYUZAWOKNYCY-UHFFFAOYSA-N 443.503 4.212 30 30 IIEC CCCC(=O)O[C@]1(C(C)=O)CCC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4213039 IYBYNRHXGXDDDS-VRRJBYJJSA-N 428.569 4.326 30 30 IIEC in-man C=CCO[C@@H]1[C@H](N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]21 72099101 TYEQNJAZZVSANI-PPMYUTJDSA-N 439.468 4.163 30 30 IIEC O=[N+]([O-])c1ccc([C@@H]2CCCCC2=NOS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 254852981 DDBBQFDJELHDPN-HNNXBMFYSA-N 437.405 4.061 30 30 IIEC COC(=O)[C@@H](C=NOCc1ccc(Cl)cc1Cl)NC(=O)c1cccc(Cl)c1 2265279126 JWVDVPDNHUNRIB-MRXNPFEDSA-N 429.687 4.121 30 30 IIEC C[C@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 11616818 OPAHEYNNJWPQPX-PEBXRYMYSA-N 437.475 4.243 30 30 IIEC COc1cc(/C=N/CCCC/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 12338985 NKTJKUGHJPGTTR-RYQLWAFASA-N 444.528 4.056 30 30 IIEC O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1cc(Br)ccc1O 12339784 UUXHSUQZWDZSKQ-KPSZGOFPSA-N 449.139 4.436 30 30 IIEC C=CCO[C@@H]1[C@H](N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]21 72099102 TYEQNJAZZVSANI-BECHRVIWSA-N 439.468 4.163 30 30 IIEC COc1ccc(CN2C(=O)c3ccccc3[C@H](C=NOCc3ccc(F)cc3)C2=O)cc1 254381373 LSRGFHKCOSGKKJ-QHCPKHFHSA-N 432.451 4.303 30 30 IIEC aggregator Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 200974996 ZFMLUEWAZQPGJL-UHFFFAOYSA-N 434.342 4.366 30 30 IIEC in-vitro CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(C)cc1 8637271 IKOKLCWZHTUEFV-UHFFFAOYSA-N 443.503 4.212 30 30 IIEC Cn1nc(C(F)(F)F)cc1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2157958 ZRXAXIFYGBILBT-UHFFFAOYSA-N 442.259 4.244 30 30 IIEC CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1 203639327 MYPUONINDNZBTH-QOKNQOGYSA-N 439.365 4.323 30 30 IIEC N#Cc1c(Cl)cccc1Oc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 1032366 QQNOJOUBUVLQHK-UHFFFAOYSA-N 442.880 4.211 30 30 IIEC