smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#Cc1c(N)nc2c3c1N[C@](O)(c1ccccc1)[C@H](C#N)[C@@H]3c1cc(Cl)ccc1O2 20421406 LNIFHJICZUUVGA-ZWWNWMABSA-N 415.840 3.837 30 30 HHEC C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 77302546 YFGKDDPSSKUWEG-VXAMWORUSA-N 412.482 3.629 30 30 HHEC in-vitro COCCN=C1SC(=Cc2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C 2265360012 BKQZKTRCUAWRHT-UHFFFAOYSA-N 405.470 3.921 30 30 HHEC Cc1ccc(S(=O)(=O)O[C@H](CO)COC(=O)CCCCCCC(C)C)cc1 142199336 IWGHZMMIANSQSU-GOSISDBHSA-N 400.537 3.601 30 30 HHEC N#C[C@@]12C(=O)NC(=O)[C@]1(C#N)[C@H](c1ccccc1)c1ccccc1[C@@H]2c1ccccc1 238790493 RLTLEZBKIDJKJQ-CEWHCAETSA-N 403.441 3.640 30 30 HHEC N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@H](O)C(F)(F)S3(=O)=O)c1 888087888 HZDKYXAZAPXCKQ-AWEZNQCLSA-N 405.300 3.841 30 30 HHEC COc1ccc(S(=O)(=O)N(CCC#N)[C@H]2CCCc3ccccc32)cc1OC 4363864 VJTUVFAHHSXAQC-IBGZPJMESA-N 400.500 3.686 30 30 HHEC O=[S@@](OCC(F)(F)[C@H](F)C(F)(F)F)OCC(F)(F)[C@@H](F)C(F)(F)F 627276220 HRYUIDFPVNXXLM-VQIXMEAZSA-N 410.176 3.670 30 30 HHEC O=S(OCC(F)(F)[C@@H](F)C(F)(F)F)OCC(F)(F)[C@@H](F)C(F)(F)F 627276219 HRYUIDFPVNXXLM-QWWZWVQMSA-N 410.176 3.670 30 30 HHEC C[C@@H](C(=O)c1c[nH]c(C(=O)N=CN(C)C)c1)c1ncc(C(F)(F)F)cc1Cl 254478696 LZRQGRIYIJMGII-SECBINFHSA-N 400.788 3.798 30 30 HHEC C/C(=N\OCC(=O)O/N=C(\N)COc1cccc(Cl)c1)c1ccc(Cl)cc1 4361813 ANIGSZZXXYJCQA-WSDLNYQXSA-N 410.257 3.628 30 30 HHEC C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 77302542 YFGKDDPSSKUWEG-PPOWDTIZSA-N 412.482 3.629 30 30 HHEC in-vitro Cc1cc(C)c2c(n1)sc1c(=O)n(/N=C/c3cn(-c4ccccc4)nc3C)cnc12 1035447 FEMPIMNWMZEANR-YSURURNPSA-N 414.494 3.999 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)CCO2 1032647 OUIIKVHQFHQMDL-AOMKIAJQSA-N 405.450 3.749 30 30 HHEC CN(C)/C=N/S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1 13463973 IMMYVGNPQMYDTJ-GIJQJNRQSA-N 418.258 3.973 30 30 HHEC Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1 225971667 QJLVEWAOLGCGGL-UHFFFAOYSA-N 406.213 3.960 30 30 HHEC N/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1 13110630 KMNAPCKRQYNMOV-UHFFFAOYSA-N 402.341 3.880 30 30 HHEC N#Cc1c(N)nc2c3c1N[C@](O)(c1ccccc1)[C@@H](C#N)[C@@H]3c1cc(Cl)ccc1O2 20421407 LNIFHJICZUUVGA-YHEJKZAPSA-N 415.840 3.837 30 30 HHEC Cc1ccc(S(=O)(=O)OC[C@H]2CCCCN2C(=O)OCc2ccccc2)cc1 113076322 VFRLPOGVCQNZJM-LJQANCHMSA-N 403.500 3.892 30 30 HHEC C=CCOC(=O)[C@H](CC(=O)O[C@@H](CCC)CCCCCCCC)S(=O)(=O)O 142040795 ZHGLTPQKDYQQHI-IRXDYDNUSA-N 406.541 3.825 30 30 HHEC CCOC(=O)c1cncc(C#CCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 3119037 YUXSGOUEENEIMX-UHFFFAOYSA-N 408.332 3.757 30 30 HHEC COc1ccc(C(=O)/C=C/c2cc(N3CCOCC3)c3cc([N+](=O)[O-])ccc3n2)cc1 1911936327 PFTIJUIEMIEMQH-RUDMXATFSA-N 419.437 3.884 30 30 HHEC CSc1cccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)c1 1045177 QCVWUHNHTIUUTC-HNNXBMFYSA-N 407.467 3.935 30 30 HHEC CN1O[C@H](COS(=O)(=O)c2ccc(Cl)cc2)CC12C1CC3CC(C1)CC2C3 3096577 GGENMVONKZAQHL-MPHDIFKYSA-N 411.951 3.876 30 30 HHEC C/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccn(S(=O)(=O)c2ccccc2)c1 1044649 YGVXZYCVTCKMMO-KGENOOAVSA-N 402.859 3.960 30 30 HHEC N#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(Cl)cc2)c1=O 4362451 RKAMRBDAPQVDBC-UHFFFAOYSA-N 405.763 3.591 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]nc1-c1ccc(F)cc1 1032628 MIZRZZNYHBFBOS-LJQANCHMSA-N 409.461 3.993 30 30 HHEC CC1(C)OB(c2ccc3c(c2)Cc2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C 196720667 KGUOBHHBYYHMFX-UHFFFAOYSA-N 418.151 3.856 30 30 HHEC CS[C@@H]1[C@@H](O)C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]34CCC(=O)O4)[C@H]12 118927480 NWLBSWATTSRBOV-VEQADJSFSA-N 404.572 3.906 30 30 HHEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)/N=C(\N)N1C[C@@H](C)O[C@H](C)C1 15923439 NSVYTCSEUPIKSB-NXEZZACHSA-N 411.289 3.521 30 30 HHEC CCCS(=O)(=O)c1csc(C(=O)OC)c1N/N=C\c1c(F)cccc1Cl 8637187 XOVILVBKCDZSIZ-UWVJOHFNSA-N 418.899 3.957 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2 1032636 FLMDQVQCXGUYGM-SPLOXXLWSA-N 407.422 3.543 30 30 HHEC N/C(Cc1ccc(-c2csnn2)cc1)=N\OC(=O)c1ccc(C(F)(F)F)cc1 4389549 JQPSOJFPZJSWIS-UHFFFAOYSA-N 406.389 3.896 30 30 HHEC C#CC1(NS(=O)(=O)c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)CCCCC1 4307085 PHXREVXZMTVLBQ-UHFFFAOYSA-N 417.512 3.755 30 30 HHEC CC1=C([n+]2ccccc2)C(=O)NC(=O)/C1=N\Nc1ccc(/N=N/c2ccccc2)cc1 38633367 COEUVJZEOGGXGE-UHFFFAOYSA-O 411.445 3.745 30 30 HHEC N#Cc1nc(O)n(-c2cccc(C(F)(F)F)c2)c(=N)c1N=Cc1ccc(F)cc1 254451635 UNPHLLKDPSXWGW-UHFFFAOYSA-N 401.323 3.838 30 30 HHEC Cc1ccc(NN=C(C(=O)OC(C)(C)C)S(=O)(=O)c2cccnc2Cl)cc1 1080680518 OEUGJUGSINHZHL-UHFFFAOYSA-N 409.895 3.584 30 30 HHEC COC(OC)c1ccc(C#N)c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1 1047968 SEZZSVHPUQLTGN-UHFFFAOYSA-N 411.405 3.994 30 30 HHEC N/C(=N/OC(=O)c1ncc(C(F)(F)F)cc1Cl)c1ccc(C(F)(F)F)cn1 12369851 WGDTVUMYWCLGEI-UHFFFAOYSA-N 412.677 3.645 30 30 HHEC CCOC(=O)/C(=N/Nc1ccccc1)C(=O)CSc1ccc(C(F)(F)F)cn1 2154448 VAPKTFKASLZGSH-LFVJCYFKSA-N 411.405 3.793 30 30 HHEC CSc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(F)c3)NC2=O)c1 4709209 OJFSDNFJYSWHKH-OAHLLOKOSA-N 407.467 3.935 30 30 HHEC OC/C(I)=C/[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F 97949860 WJEAGGFJUHJNFN-ROHFWCKQSA-N 401.994 3.766 30 30 HHEC N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 8616713 UFZMUQGKVYYOHM-UHFFFAOYSA-N 421.390 3.898 30 30 HHEC CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1cccc(Cl)c1 4335529 NCMPFEUUIDBJRI-UHFFFAOYSA-N 417.918 3.912 30 30 HHEC O=S(OCC(F)(F)[C@H](F)C(F)(F)F)OCC(F)(F)[C@H](F)C(F)(F)F 627276218 HRYUIDFPVNXXLM-IMJSIDKUSA-N 410.176 3.670 30 30 HHEC N#Cc1c(N)nc2c3c1N[C@](O)(c1ccccc1)[C@H](C#N)[C@H]3c1cc(Cl)ccc1O2 13464892 LNIFHJICZUUVGA-JLDZCNIISA-N 415.840 3.837 30 30 HHEC OC/C(I)=C/[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F 97949862 WJEAGGFJUHJNFN-HNHRSYQESA-N 401.994 3.766 30 30 HHEC Cc1ccc(S(=O)(=O)OC[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc1 888084793 VFRLPOGVCQNZJM-IBGZPJMESA-N 403.500 3.892 30 30 HHEC CSc1cccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)c1 1045175 QCVWUHNHTIUUTC-OAHLLOKOSA-N 407.467 3.935 30 30 HHEC COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(=S)Nc1ccccc1 1031844 IOTJXEMRQZVVKK-CIAFOILYSA-N 413.890 3.633 30 30 HHEC C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@H]1C(=O)CO 4216446 MBRXSOUHUFBPQC-RFPWEZLHSA-N 412.904 3.975 30 30 HHEC biogenic,in-man CCCCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100072587 WPEOSFDPNQGBCR-ZQGJOIPISA-N 418.615 3.674 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]nc1-c1ccc(F)cc1 1032629 MIZRZZNYHBFBOS-IBGZPJMESA-N 409.461 3.993 30 30 HHEC CC(C)(O)C#Cc1ccc(/C=N/Nc2ccc(I)cc2)cc1 4362714 UEGAXXKDHKRIRT-DEDYPNTBSA-N 404.251 3.860 30 30 HHEC CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccc(Cl)cc1 4335512 YXVSTHCCQKIZKL-UHFFFAOYSA-N 417.918 3.912 30 30 HHEC CN1O[C@@H](COS(=O)(=O)c2ccc(Cl)cc2)CC12C1CC3CC(C1)CC2C3 3096578 GGENMVONKZAQHL-INIMBPLVSA-N 411.951 3.876 30 30 HHEC COC(=O)/C=C1\S/C(=N\c2ccccn2)N(c2cccc(C(F)(F)F)c2)C1=O 12339166 SZMROWWTEDAOTL-BURWBKHVSA-N 407.373 3.925 30 30 HHEC CSc1nccc(-c2ccc(S(=O)(=O)N(CCC#N)Cc3ccco3)s2)n1 8648574 LJAQQJFOIBIICM-UHFFFAOYSA-N 420.541 3.625 30 30 HHEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)/N=C(\N)N1C[C@H](C)O[C@H](C)C1 15923442 NSVYTCSEUPIKSB-AOOOYVTPSA-N 411.289 3.521 30 30 HHEC N/C(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)=N\OC(=O)c1cccs1 4300246 QIVLIIVLOQRPJV-UHFFFAOYSA-N 405.785 3.878 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)CCO2 1032645 OUIIKVHQFHQMDL-ZHRRBRCNSA-N 405.450 3.749 30 30 HHEC C=CCOC(=O)[C@H](CC(=O)O[C@H](CCC)CCCCCCCC)S(=O)(=O)O 142040624 ZHGLTPQKDYQQHI-SJORKVTESA-N 406.541 3.825 30 30 HHEC N/C(=N\OC(=O)CCOc1ccc(F)cc1)c1ccc(C2SCCS2)cc1 4389585 HEQNFAFTNQMNCA-UHFFFAOYSA-N 406.504 3.937 30 30 HHEC C=CCOC(=O)[C@@H](CC(=O)O[C@@H](CCC)CCCCCCCC)S(=O)(=O)O 142041239 ZHGLTPQKDYQQHI-DLBZAZTESA-N 406.541 3.825 30 30 HHEC N#Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 840610 LQQKIHMIYBDTSQ-UHFFFAOYSA-N 400.529 3.542 30 30 HHEC O=C(ON=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1 254614643 RVGHTGIUNWZAPB-UHFFFAOYSA-N 423.347 3.641 30 30 HHEC CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 38609512 VNSZSSZJPJYIIB-KYEHWGLXSA-N 420.521 3.576 30 30 HHEC N#Cc1ccc(N2CCS(=NC(=O)Nc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 8648427 VEJQTPDERRNKNT-UHFFFAOYSA-N 417.878 3.974 30 30 HHEC COC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1C(OC)OC 1031793 ZFMKXVGLPPVAFB-UHFFFAOYSA-N 420.874 3.660 30 30 HHEC N/C(=N\OC(=O)c1cccs1)c1nccnc1Oc1cccc(C(F)(F)F)c1 4362525 DMPHPSHGWNYPAH-UHFFFAOYSA-N 408.361 3.827 30 30 HHEC O=C(O)CS/C(=N/S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 8715203 RXVLHMBUEFLZMR-UHFFFAOYSA-N 418.418 3.680 30 30 HHEC CCCCCCCCCCCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O 111900454 WGCAVZRGIFXOPL-UHFFFAOYSA-O 424.668 3.767 30 30 HHEC CC(=Nc1ccc(C(C)C)cc1)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 254704734 WIOKZTPYGCYNRS-UHFFFAOYSA-N 418.519 3.678 30 30 HHEC COc1ccc(S(=O)(=O)N(CCC#N)[C@@H]2CCCc3ccccc32)cc1OC 4363863 VJTUVFAHHSXAQC-LJQANCHMSA-N 400.500 3.686 30 30 HHEC CN(C)/C=C1\C(=O)c2ccccc2N(Cc2ccc(Cl)c(Cl)c2)S1(=O)=O 1044591 CMSIGBQFMWEZQS-GZTJUZNOSA-N 411.310 3.929 30 30 HHEC COc1ccc(/C=C2\Cc3cc(OC)c(OC)c(OC)c3C2=O)c(OC)c1OC 3180906 XTARPYZREHIZRE-NTEUORMPSA-N 400.427 3.561 30 30 HHEC CSc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(F)c3)NC2=O)c1 4709211 OJFSDNFJYSWHKH-HNNXBMFYSA-N 407.467 3.935 30 30 HHEC N#Cc1cccnc1N1CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 19835026 RUYCEHZBRSIEMD-UHFFFAOYSA-N 405.380 3.596 30 30 HHEC N#Cc1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2c(Cl)cccc2Cl)c1=O 1039300 OLLUHVIGDBLUNU-UHFFFAOYSA-N 406.656 3.879 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)CCO2 1032646 OUIIKVHQFHQMDL-KSFYIVLOSA-N 405.450 3.749 30 30 HHEC COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccc(Cl)cc1 13657214 QPIZDCSLLOXNMH-CIAFOILYSA-N 413.890 3.633 30 30 HHEC COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 118920368 CTGYXJXWCGIHQC-CWVITHCZSA-N 418.574 3.665 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]nc1-c1ccc(OC)cc1 1032630 MUTXGVSLSJZZFR-HXUWFJFHSA-N 421.497 3.862 30 30 HHEC C/C(=N\NC(N)=S)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 13469820 QHVRCHSDKXCBMS-NUGSKGIGSA-N 402.829 3.890 30 30 HHEC O=[N+]([O-])c1ccc([C@@H]2CCCCC2=NOS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 254392962 MOGOEBIVIPOJAY-HNNXBMFYSA-N 419.415 3.922 30 30 HHEC CCCCCCCCc1ccccc1OCCOCCOCCS(=O)(=O)O 100299835 BLDGKWAXLBWDJG-UHFFFAOYSA-N 402.553 3.889 30 30 HHEC N#Cc1c(N)nc2c3c1N[C@](O)(c1ccccc1)[C@@H](C#N)[C@H]3c1cc(Cl)ccc1O2 13464895 LNIFHJICZUUVGA-JIGPKXGUSA-N 415.840 3.837 30 30 HHEC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O/N=C(\C)c2ccccc2O)cc1 1048127 GDKGQGODFNPXNY-CJLVFECKSA-N 418.515 3.784 30 30 HHEC COC(=O)c1ccc(Cl)cc1N(CCCC#N)S(=O)(=O)c1ccc(C)cc1 3126478 INVZYDRCZSKSLC-UHFFFAOYSA-N 406.891 3.934 30 30 HHEC CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(OC(F)F)cc3)c(N)c12 20458739 LLLKHXUMEMSEOG-UHFFFAOYSA-N 406.439 3.887 30 30 HHEC C[C@H](C(=O)c1c[nH]c(C(=O)N=CN(C)C)c1)c1ncc(C(F)(F)F)cc1Cl 254478697 LZRQGRIYIJMGII-VIFPVBQESA-N 400.788 3.798 30 30 HHEC CCOC(=O)c1cc(C#N)c(Sc2nnc(SC)s2)nc1C(F)(F)F 3129622 QWWBLWPVERVWOX-UHFFFAOYSA-N 406.436 3.873 30 30 HHEC N/C(CS(=O)(=O)c1ccc(Cl)cc1)=N/OC(=O)c1cc(Cl)cc(Cl)c1 12369643 JQHZLSLJJQAWOB-UHFFFAOYSA-N 421.689 3.550 30 30 HHEC CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 87527649 NMRMMCZURGCYED-UDBJPGPLSA-N 403.519 3.727 30 30 HHEC in-vitro COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2 1032638 FLMDQVQCXGUYGM-LHSJRXKWSA-N 407.422 3.543 30 30 HHEC CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)c(C#N)c(-c3ccccc3)cc12 1034029 QIKIZBWKWJXYGM-UHFFFAOYSA-N 410.433 3.683 30 30 HHEC CC(=O)N(O)CC1=C(n2ccccc2=O)c2cc(C(F)(F)F)ccc2OC1(C)C 598479 FXRJKZVWFJSKGI-UHFFFAOYSA-N 408.376 3.535 30 30 HHEC in-man O=S(=O)(/N=C(/NCCc1ccccn1)Nc1cccc(Cl)c1)c1ccccc1 3086634 PENYBKVZVOQXAN-UHFFFAOYSA-N 414.918 3.724 30 30 HHEC N/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1ccc(OCC(F)(F)F)nc1 4394702 LDODGEWSXCIVPQ-UHFFFAOYSA-N 407.270 3.519 30 30 HHEC O=[N+]([O-])c1ccc([C@H]2CCCCC2=NOS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 254392963 MOGOEBIVIPOJAY-OAHLLOKOSA-N 419.415 3.922 30 30 HHEC CCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100072592 WPEOSFDPNQGBCR-XNBWIAOKSA-N 418.615 3.674 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]nc1-c1ccc(OC)cc1 1032631 MUTXGVSLSJZZFR-FQEVSTJZSA-N 421.497 3.862 30 30 HHEC N#CCCN(Cc1ccccc1)C(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1 4325331 OJCNWXNIRJSOSK-UHFFFAOYSA-N 417.435 3.654 30 30 HHEC N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 19834971 KYSUOGUUHDNDJO-UHFFFAOYSA-N 413.481 3.886 30 30 HHEC COc1ccc(OS(=O)(=O)c2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1 4323390 NHOJOVOAJMKMJD-UHFFFAOYSA-N 406.419 3.999 30 30 HHEC CCOC(=O)c1cnc(O/N=C(\N)c2ccc(C(C)(C)C)cc2)nc1C(F)(F)F 4324108 VKBJAXJYJWFADC-UHFFFAOYSA-N 410.396 3.669 30 30 HHEC C=C1C(=O)[C@]2(C)C(=O)O[C@@]34C[C@H](C)C(C(=O)O)=C[C@@H]3CCC[C@@H](C)C[C@@H](C)[C@H]1O[C@@H]42 38939419 KQZIMLFKBWIOJJ-ZRHSTDQJSA-N 416.514 3.694 30 30 HHEC C#CC1(NC(=O)NCCCCCCNC(=O)NC2(C#C)CCCCC2)CCCCC1 4323564 CKBNAJJBWAOWBA-UHFFFAOYSA-N 414.594 3.817 30 30 HHEC CCOC(=O)c1ccc(/N=N/c2ccc(N(CCO)CCC#N)cc2)c([N+](=O)[O-])c1 33607031 ZWCKPXODVQYION-GHVJWSGMSA-N 411.418 3.899 30 30 HHEC COC(=O)c1scc(S(=O)(=O)C(C)C)c1N/N=C/c1ccccc1Cl 4344876 GVVNJTDXMGLEGT-QGMBQPNBSA-N 400.909 3.816 30 30 HHEC COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21 3925020 YDIQJONNFLVNGD-FPMRONRSSA-N 412.526 3.849 30 30 HHEC CN(C)C=C(C=NOCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1 2265276456 ALCCWWDVKAQWEQ-UHFFFAOYSA-N 402.838 3.835 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)OCO2 1032637 FLMDQVQCXGUYGM-SZNDQCEHSA-N 407.422 3.543 30 30 HHEC N/C(COc1ccc(Cl)cc1)=N\OC(=O)c1ncc(C(F)(F)F)cc1Cl 4362412 HPRRWGYOWNPTLM-UHFFFAOYSA-N 408.163 3.915 30 30 HHEC N/C(=N\OC(=O)c1cncc(C#Cc2ccccc2)c1)c1cccc(C(F)(F)F)c1 4363106 WXXJHSWZCQLVDR-UHFFFAOYSA-N 409.367 3.978 30 30 HHEC NC(=O)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F 100424172 RSZYMGFUGQKOOL-YFKPBYRVSA-N 407.082 3.589 30 30 HHEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)/N=C(\N)N1C[C@H](C)O[C@@H](C)C1 33381562 NSVYTCSEUPIKSB-UWVGGRQHSA-N 411.289 3.521 30 30 HHEC CC(C)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C(=O)OCc1ccccc1 382645068 VORMBRDEOUSHIS-UHFFFAOYSA-N 410.323 3.928 30 30 HHEC COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC 20421262 LBPQIXCPSBVRDA-XOBNHNQQSA-N 409.482 3.703 30 30 HHEC CCCCCCCCCCOC(=O)C[C@H](C(=O)OCCC(C)C)S(=O)(=O)O 113331838 YTGIJGYHWGNUNB-QGZVFWFLSA-N 408.557 3.906 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)OCO2 1032639 FLMDQVQCXGUYGM-QKKBWIMNSA-N 407.422 3.543 30 30 HHEC C#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)o2)c1 3126033 DLRMNQIFJNGPLV-UHFFFAOYSA-N 404.373 3.863 30 30 HHEC Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2265356015 FEFZAQKMYGNLSF-UHFFFAOYSA-N 408.373 3.865 30 30 HHEC CC(C)(C)/N=C(/S)N/N=C/c1cc(Br)c(O)c(Br)c1 13657876 KTCZPVMDPQRDKL-GIDUJCDVSA-N 409.147 3.925 30 30 HHEC O=C(Nc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1c(F)c(F)c(F)c(F)c1F 169667152 ZVHYEHUPMHWAFA-UHFFFAOYSA-N 420.162 3.655 30 30 HHEC O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1Cc1ccccc1 2265384535 QBGATSQVPVXILM-WSDLNYQXSA-N 404.382 3.653 30 30 HHEC C/C(N)=N/S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1 20413187 ODWAAHJVORYVEG-UHFFFAOYSA-N 404.231 3.760 30 30 HHEC O=C1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2N1c1ccccc1 254300334 SDRFOQWINUVXAK-UHFFFAOYSA-N 403.354 3.998 30 30 HHEC Cc1ccc(S(=O)(=O)O[C@@H](CO)COC(=O)CCCCCCC(C)C)cc1 142199135 IWGHZMMIANSQSU-SFHVURJKSA-N 400.537 3.601 30 30 HHEC COC1=CC(=O)c2cc(C)cc(-c3c(OC)cc(OC)c4ccc(=O)oc34)c2C1=O 14767807 SQTLGMZYHSFVGI-UHFFFAOYSA-N 406.390 3.695 30 30 HHEC biogenic CSc1c(C#N)c(N)nc(SCC(=O)c2ccc(OC(F)F)cc2)c1C#N 20458730 IUQFKIOKMNWQGA-UHFFFAOYSA-N 406.439 3.705 30 30 HHEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)CCO2 1032644 OUIIKVHQFHQMDL-OPAMFIHVSA-N 405.450 3.749 30 30 HHEC NC(=O)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F 100424170 RSZYMGFUGQKOOL-RXMQYKEDSA-N 407.082 3.589 30 30 HHEC CCCCCCCCCCOC(=O)C[C@@H](C(=O)OCCC(C)C)S(=O)(=O)O 113331836 YTGIJGYHWGNUNB-KRWDZBQOSA-N 408.557 3.906 30 30 HHEC CC(C)(C)OC(=O)N(CC1(C#N)CCOCC1)c1nc(Br)cs1 1857792230 URWDMGXSFNERMH-UHFFFAOYSA-N 402.314 3.967 30 30 HHEC COc1ccc(S(=O)(=O)N(CCC#N)Cc2ccco2)cc1OC1CCCC1 4363905 MBUSWXGDHBIZRH-UHFFFAOYSA-N 404.488 3.714 30 30 HHEC C=CCOC(=O)[C@@H](CC(=O)O[C@H](CCC)CCCCCCCC)S(=O)(=O)O 142041020 ZHGLTPQKDYQQHI-IAGOWNOFSA-N 406.541 3.825 30 30 HHEC