smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[C@@](C)(CC)OC(O)=S 96332153 WBJNOMUQBRTCGF-BJOHPYRUSA-N 356.400 4.501 5 30 FJBC O=[N+]([O-])c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1 1046668 FMAJQFWQRQHDAI-UHFFFAOYSA-N 352.190 4.820 5 30 FJBC Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1 2162634 BEIYXFQXUIBXFA-UHFFFAOYSA-N 356.256 4.931 5 30 FJBC O=[N+]([O-])c1cccc(-c2cc(C(F)(F)F)n3nc(-c4ccco4)cc3n2)c1 1040222 CJEHNBGCSGBRQT-UHFFFAOYSA-N 374.278 4.583 5 30 FJBC O=c1c(Cc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)oc2ccccc12 4336577 VPPVPOOVYATXKZ-UHFFFAOYSA-N 357.365 4.959 5 30 FJBC O=[N+]([O-])c1cc(C(F)(F)F)c(N2CCCCC2)cc1N1CCCCC1 4299836 WKOVRIIMHHRCCU-UHFFFAOYSA-N 357.376 4.594 5 30 FJBC CC[C@@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[C@@](C)(CC)OC(O)=S 96332152 WBJNOMUQBRTCGF-RFAUZJTJSA-N 356.400 4.501 5 30 FJBC O=[N+]([O-])c1ccc(-c2ccc(Br)cc2)cc1Br 198682451 RXACKKVXGGPECX-UHFFFAOYSA-N 357.001 4.787 5 30 FJBC OCc1c2ccccc2c(Cn2cc(-c3ccccc3)nn2)c2ccccc12 44138451 HJVOAUUHUXDTRS-UHFFFAOYSA-N 365.436 4.792 5 30 FJBC O=C(C1=NNC[C@@H]1c1ccccc1)c1cc2ccccc2c2ccccc12 4336592 XWPMOGJTUUPHFB-JOCHJYFZSA-N 350.421 4.919 5 30 FJBC CC[C@@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[C@](C)(CC)OC(O)=S 96332154 WBJNOMUQBRTCGF-PSLIRLAXSA-N 356.400 4.501 5 30 FJBC O=[N+]([O-])c1ccc(SCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 3119443 QGTCWHCLNIJVAK-UHFFFAOYSA-N 358.297 4.814 5 30 FJBC O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Sc1ccccn1 1048536 SEKDEJAQNVOXMU-UHFFFAOYSA-N 360.398 4.751 5 30 FJBC CC(C)(C)c1ccc(-c2nnc(Sc3cnc([N+](=O)[O-])s3)o2)cc1 1035949 YPFACJFVYXDVFY-UHFFFAOYSA-N 362.436 4.550 5 30 FJBC O=[N+]([O-])c1cc(C2SCCS2)ccc1OCc1ccc(F)cc1 1038825 VHBLVMXFHDTFON-UHFFFAOYSA-N 351.424 4.792 5 30 FJBC CC(C)Cc1ccc([C@@H](C)c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1 1046708 FRTFQNXHNJOQSH-CQSZACIVSA-N 351.406 4.995 5 30 FJBC O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(F)cc1F 2162678 UQWODTREBORXJA-UHFFFAOYSA-N 364.182 4.592 5 30 FJBC COc1ccc(OC)c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 1048632 FGKZAAOQLMKOPQ-UHFFFAOYSA-N 359.325 4.782 5 30 FJBC C/C(=C\c1ccc(C(C)C)cc1)[C@@H]1NC[C@H](c2ccc([N+](=O)[O-])cc2)O1 3898253 PXNIWSPXJSWGSE-ILDYZPHXSA-N 352.434 4.809 5 30 FJBC CC[n+]1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2c2ccc([N+](=O)[O-])cc21 34375332 UAAAQCBGJWRJAA-UHFFFAOYSA-N 374.376 4.784 5 30 FJBC O=[N+]([O-])c1cccc(-c2nnc(C3c4ccccc4Oc4ccccc43)o2)c1 4335962 BAPBTWNDZCPGAV-UHFFFAOYSA-N 371.352 4.931 5 30 FJBC Cc1ccc(-n2c3c(C)c(=N)cc(C)c-3nc3ccc(N(C)C)cc32)c(C)c1 575629452 IENQNBRDFXSQOO-UHFFFAOYSA-N 370.500 4.909 5 30 FJBC O=C(C1=NNC[C@@H]1c1ccccc1)c1ccc2c(ccc3ccccc32)c1 4336588 HIFWPYYMOFVYJO-JOCHJYFZSA-N 350.421 4.919 5 30 FJBC O=C(C1=NNC[C@H]1c1ccccc1)c1ccc2c(ccc3ccccc32)c1 4336587 HIFWPYYMOFVYJO-QFIPXVFZSA-N 350.421 4.919 5 30 FJBC CC(C)Cc1ccc([C@H](C)c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1 1046709 FRTFQNXHNJOQSH-AWEZNQCLSA-N 351.406 4.995 5 30 FJBC O=C(C1=NNC[C@H]1c1ccccc1)c1cc2ccccc2c2ccccc12 4336591 XWPMOGJTUUPHFB-QFIPXVFZSA-N 350.421 4.919 5 30 FJBC COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2cc1[N+](=O)[O-] 2242137788 GIRUDSMGJCIUSW-UHFFFAOYSA-N 365.176 4.597 5 30 FJBC CCN(CC)c1c(C)c(=O)[nH]c2c1c(-c1ccccc1)nc1ccccc12 138005017 GENJAZVEXOTBAO-UHFFFAOYSA-N 357.457 4.898 5 30 FJBC Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccccc2)n1 1042599 VFJYPDIMWVTPCZ-UHFFFAOYSA-N 363.295 4.900 5 30 FJBC O=C(Nc1ccc2oc3ncccc3c(=O)c2c1)c1cc2ccccc2s1 1042510 BFLZGEWYAFYYHX-UHFFFAOYSA-N 372.405 4.808 5 30 FJBC CCOC(=O)c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 1043681 SBPWCULPNAEUMW-UHFFFAOYSA-N 350.374 4.538 5 30 FJBC O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1c(F)cccc1Cl 1042571 YJAPEVKCJKYJHP-UHFFFAOYSA-N 363.650 4.625 5 30 FJBC C/C(=C\c1ccc(C(C)C)cc1)[C@H]1NC[C@H](c2ccc([N+](=O)[O-])cc2)O1 2029287 PXNIWSPXJSWGSE-LXQVRLNASA-N 352.434 4.809 5 30 FJBC O=[N+]([O-])c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)o2)o1 1036816 MWZBBNVVURUOAV-UHFFFAOYSA-N 372.189 4.837 5 30 FJBC CCn1c(C=Cc2ccccc2)nnc1SCc1cccc([N+](=O)[O-])c1 2265271959 PJPDWIGEPHEHRC-UHFFFAOYSA-N 366.446 4.669 5 30 FJBC O=[N+]([O-])c1c(Sc2cccs2)ncnc1Sc1cccs1 3125769 DRYIFNNHNVSCGR-UHFFFAOYSA-N 353.475 4.810 5 30 FJBC C/C(=C\c1ccc(C(C)C)cc1)[C@@H]1NC[C@@H](c2ccc([N+](=O)[O-])cc2)O1 3898254 PXNIWSPXJSWGSE-JGVXIJAESA-N 352.434 4.809 5 30 FJBC CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[C@](C)(CC)OC(O)=S 96332155 WBJNOMUQBRTCGF-VFZGTOFNSA-N 356.400 4.501 5 30 FJBC Cc1cccc(C)c1NC(=O)CSc1c(Cl)cccc1[N+](=O)[O-] 1036287 XBIBSVRKKOUQAZ-UHFFFAOYSA-N 350.827 4.596 5 30 FJBC O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1 2162628 BJUWEZPHSIVAHU-UHFFFAOYSA-N 362.647 4.968 5 30 FJBC C/C(=C\c1ccc(C(C)C)cc1)[C@H]1NC[C@@H](c2ccc([N+](=O)[O-])cc2)O1 3898255 PXNIWSPXJSWGSE-OBGFRTIKSA-N 352.434 4.809 5 30 FJBC Cc1c(NCC(=O)N(c2ccccc2)C2CCCCC2)cccc1[N+](=O)[O-] 1042196 HIRDVBNERHHKSE-UHFFFAOYSA-N 367.449 4.681 5 30 FJBC CCOC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 1324238 GLGIZLCOLIUJJS-UHFFFAOYSA-N 356.161 4.871 5 30 FJBC O=[N+]([O-])c1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)cc1 1035056 GRHDXPFODOGSKF-UHFFFAOYSA-N 366.427 4.904 5 30 FJBC CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12 1551834 LPHSYQSMAGVYNT-UHFFFAOYSA-N 361.493 4.717 5 30 FJBC in-man O=C(Oc1ccc2occ([N+](=O)[O-])c2c1)c1ccc(C(F)(F)F)cc1 1039701 JDDAFBJNCAMWAR-UHFFFAOYSA-N 351.236 4.579 5 30 FJBC CC(C)(C)c1cc2nc(-c3cccc([N+](=O)[O-])c3)cc(C(F)(F)F)n2n1 1040223 DABZCEBAJQXLJD-UHFFFAOYSA-N 364.327 4.621 5 30 FJBC CCOc1cc(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)n1 1026193 DEYZZYCFLZYTOF-UHFFFAOYSA-N 367.430 4.743 5 30 FJBC Nc1ccccc1Sc1ccc(-c2cnc3ccccc3n2)cc1[N+](=O)[O-] 1048535 YTWOCNOXXYSQBX-UHFFFAOYSA-N 374.425 4.938 5 30 FJBC