smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(CC(=O)Cc2ccc(C)cc2)cc([N+](=O)[O-])c1O 38526375 GLMGODOZKPMGSB-UHFFFAOYSA-N 315.325 2.972 5 30 DFBC Cn1c(Sc2sccc2[N+](=O)[O-])nnc1C(F)(F)F 1038565 NYSHLIMFMDMVSY-UHFFFAOYSA-N 310.282 2.955 5 30 DFBC CCOC(=O)C(CC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)OCC 95348147 NPVAMWCFKHMYMA-UHFFFAOYSA-N 323.345 2.660 5 30 DFBC in-vitro Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)O 33611129 FIBJEQINQFELMJ-UHFFFAOYSA-N 309.299 2.942 5 30 DFBC O=C(CNC(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 166721 IPSCOSMZKQVORZ-UHFFFAOYSA-N 318.716 2.861 5 30 DFBC COC(=O)C(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-] 98209815 JQJJCBSZZGLUIU-UHFFFAOYSA-N 317.139 2.721 5 30 DFBC O=c1ccc(-c2ccc(F)cc2)nn1-c1ccc([N+](=O)[O-])cc1 131826 NRTUJCAMBICFTD-UHFFFAOYSA-N 311.272 2.947 5 30 DFBC O=[N+]([O-])c1ccc(OS(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1710892 GRDMQWRBLJZFML-UHFFFAOYSA-N 324.270 2.540 5 30 DFBC C[N+](C)(C)[C@H]1CO[C@@]2(O1)c1ccccc1COc1ccccc12 33986485 BITRZCVUIWBINX-RTBURBONSA-N 312.389 2.859 5 30 DFBC CCCc1cc([N+](=O)[O-])c(O)c2c(=O)cc(C(=O)OCC)oc12 35587091 BZDOLPWPMDFJKS-UHFFFAOYSA-N 321.285 2.536 5 30 DFBC CC(C)(Nc1cc(Br)ccc1[N+](=O)[O-])C(=O)O 87833937 JUXADKUAOFGHOD-UHFFFAOYSA-N 303.112 2.632 5 30 DFBC in-vitro Cc1cc(-c2nc(COc3ccc([N+](=O)[O-])cc3)no2)no1 126739 ILOXOYYLHHNMJF-UHFFFAOYSA-N 302.246 2.520 5 30 DFBC COC(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 3899177 BLVRMPAIJHFKRN-UHFFFAOYSA-N 300.270 2.634 5 30 DFBC CC(=O)Oc1c2ccccc2c(O)c2c(=O)n3c(nc12)CCCC3 100292197 RLYZXBINVLOFIS-UHFFFAOYSA-N 324.336 2.517 5 30 DFBC COC(=O)c1ccc([N+](=O)[O-])c(Oc2ccsc2C(=O)O)c1 2265356017 HVVCZRZFPBVHAP-UHFFFAOYSA-N 323.282 2.933 5 30 DFBC CC(C)(C)OC(=O)N1CC=C[C@H]1COc1cccnc1[N+](=O)[O-] 199910966 RLBYONPANQFITH-NSHDSACASA-N 321.333 2.544 5 30 DFBC O=[N+]([O-])c1ccc2[nH]c3c([N+](=O)[O-])c(O)c([N+](=O)[O-])cc3c2c1 95670371 YAFLSYWJWKFBCV-UHFFFAOYSA-N 318.201 2.751 5 30 DFBC O=[N+]([O-])c1cc2c(I)n[nH]c2cc1Cl 14985645 DBFHOJJVQRLTIO-UHFFFAOYSA-N 323.477 2.729 5 30 DFBC in-vitro O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1O 91877 DCSXOPNJAIKIPV-UHFFFAOYSA-N 313.718 2.787 5 30 DFBC O=C(Oc1ccc(-c2csnn2)cc1)c1ccc([N+](=O)[O-])o1 106822 DPTPYCOQDJCQCP-UHFFFAOYSA-N 317.282 2.926 5 30 DFBC CC(C)(C)C(=O)OCc1noc(-c2ccc([N+](=O)[O-])cc2)n1 76774 XMAGWHRSGNANLQ-UHFFFAOYSA-N 305.290 2.734 5 30 DFBC COc1ccc([C@@H]2NC[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 20413729 LDVNRHZPXYSZRG-JKSUJKDBSA-N 300.314 2.963 5 30 DFBC Cn1cnc([N+](=O)[O-])c1Sc1ccc(C(F)(F)F)cn1 149839 RDYOXUKTWKXVLS-UHFFFAOYSA-N 304.253 2.893 5 30 DFBC O=[N+]([O-])c1cccc([C@H]2NN=C(c3ccc(Cl)cc3)N2)c1 144337 BIGLEWSZEGAJKK-CQSZACIVSA-N 302.721 2.801 5 30 DFBC COC(=O)c1ccc(OCc2ccccc2)c(OC)c1[N+](=O)[O-] 95829373 YTFYZTJUHUKZGK-UHFFFAOYSA-N 317.297 2.969 5 30 DFBC in-vitro COc1ccc(SC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1 121086 DGWZQANOTFJMPO-UHFFFAOYSA-N 307.331 2.578 5 30 DFBC CCOc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1 5863608 MPTIYRLFOQQXKE-UHFFFAOYSA-N 308.297 2.525 5 30 DFBC O=[N+]([O-])c1ccccc1N/C=C/c1nnnn1-c1ccccc1 100222658 KDBNWIFKKHJGEI-ZHACJKMWSA-N 308.301 2.653 5 30 DFBC CC(C)(C)c1n[nH]c(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1 115127 MNXKGKUODNPQSB-UHFFFAOYSA-N 320.374 2.985 5 30 DFBC O=c1oc2c(c(O)c1Cc1ccccc1)c(=O)[nH]c1ccccc12 68322 BRWQHUGAQAWOPS-UHFFFAOYSA-N 319.316 2.931 5 30 DFBC Nc1ccc(C2(c3ccc(F)cc3)OCCO2)cc1[N+](=O)[O-] 34064939 ISYYBUVYPKLKIJ-UHFFFAOYSA-N 304.277 2.564 5 30 DFBC O=c1c2cccc3c2c(cn1[C@@H]1C[N+]2([O-])CCC1CC2)CCC3 143171317 UJTMVWDDYCEVNT-WAPLAKNRSA-N 310.397 2.770 5 30 DFBC Cn1cnc([N+](=O)[O-])c1Sc1nccc(-c2cccs2)n1 147694 TWNRZJYAQJRSGA-UHFFFAOYSA-N 319.371 2.998 5 30 DFBC CCOc1ccc(NC(=O)c2ccc(C)nc2)c([N+](=O)[O-])c1 3966287 ZRSTVLRNCCLDIU-UHFFFAOYSA-N 301.302 2.949 5 30 DFBC investigational Cc1nc([N+](=O)[O-])cn1CCc1noc(-c2ccc(F)cc2)n1 145955 FNACFNUSZXSMDO-UHFFFAOYSA-N 317.280 2.532 5 30 DFBC CC1(C)OC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O 44831378 MBNBTWQREMEDQI-UHFFFAOYSA-N 318.207 2.875 5 30 DFBC O=C(Nc1cccc(-c2nnco2)c1)c1ccc([N+](=O)[O-])cc1 106957 FCNLDAOVGUOXNX-UHFFFAOYSA-N 310.269 2.897 5 30 DFBC O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1ccc(F)cc1 137675 IXWXGAMATWJSHH-UHFFFAOYSA-N 304.233 2.684 5 30 DFBC O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1CO 86237 VOZWFYOFWAVYFW-UHFFFAOYSA-N 305.311 2.937 5 30 DFBC COC(=O)c1cnc(Sc2ccccc2N)c([N+](=O)[O-])c1 127698 HAVCVNLNPOFDFE-UHFFFAOYSA-N 305.315 2.510 5 30 DFBC O=[N+]([O-])c1ccc(-[n+]2ccc(-c3ccncc3)cc2)c([N+](=O)[O-])c1 33823004 RNOKYNGVDVLCAZ-UHFFFAOYSA-N 323.288 2.842 5 30 DFBC O=[N+]([O-])c1cccnc1Sc1nccc(-c2cccnc2)n1 172407 OUOKVJKHCJUDQT-UHFFFAOYSA-N 311.326 2.993 5 30 DFBC Cc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc(O)c2c1 94219 YYMUMJHOYWFECI-UHFFFAOYSA-N 324.296 2.804 5 30 DFBC O=c1c2cccc3c2c(cn1[C@H]1C[N+]2([O-])CCC1CC2)CCC3 209048658 UJTMVWDDYCEVNT-IBBFCSCYSA-N 310.397 2.770 5 30 DFBC in-vitro CCOC(=O)CNCc1c([N+](=O)[O-])ccc(Cl)c1Cl 65740981 NSGVBEKJYQRLIP-UHFFFAOYSA-N 307.133 2.554 5 30 DFBC in-vitro C[N+](C)(C)[C@H]1CO[C@]2(O1)c1ccccc1COc1ccccc12 33986487 BITRZCVUIWBINX-MOPGFXCFSA-N 312.389 2.859 5 30 DFBC C[N+](C)(C)[C@@H]1CO[C@@]2(O1)c1ccccc1COc1ccccc12 33986484 BITRZCVUIWBINX-RBUKOAKNSA-N 312.389 2.859 5 30 DFBC O=[N+]([O-])c1ccccc1S(=O)(=O)n1ccc2ccccc21 6584255 HUQBHLJAJLUOMR-UHFFFAOYSA-N 302.311 2.787 5 30 DFBC CCCc1c(C(=O)OCC)cnn1-c1ccc([N+](=O)[O-])cc1 82733 KHSDQQUWXAOGKT-UHFFFAOYSA-N 303.318 2.910 5 30 DFBC COc1ccc([C@H]2NC[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 20413732 LDVNRHZPXYSZRG-HOTGVXAUSA-N 300.314 2.963 5 30 DFBC O=C1N[C@@H](c2ccc([N+](=O)[O-])o2)Nc2sc3c(c21)CCCC3 83517 HHUXJQWFMFLOBR-GFCCVEGCSA-N 319.342 2.982 5 30 DFBC O=[N+]([O-])c1cccc([C@@H]2NN=C(c3ccc(Cl)cc3)N2)c1 144335 BIGLEWSZEGAJKK-AWEZNQCLSA-N 302.721 2.801 5 30 DFBC Cc1nc(C)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)O 33609888 QLKWNZOBTJKSCW-UHFFFAOYSA-N 316.269 2.670 5 30 DFBC COC(=O)c1sccc1NC=Cc1onc(C)c1[N+](=O)[O-] 2265276199 QMMWVUYCWVCICA-UHFFFAOYSA-N 309.303 2.822 5 30 DFBC COc1ccccc1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O 5319666 UVZAZEGYBWJOKY-UHFFFAOYSA-N 324.314 2.594 5 30 DFBC O=C(NCC[C@H]1CC1(Cl)Cl)c1ccc([N+](=O)[O-])cc1 142218 HYPVBIQFGGEMAH-VIFPVBQESA-N 303.145 2.909 5 30 DFBC CCCN(CCC)C(=S)NC(=O)c1cccc([N+](=O)[O-])c1 3179991 OXJNQSUAEPCFJY-UHFFFAOYSA-N 309.391 2.732 5 30 DFBC COc1ccc([C@H]2NC[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 20413735 LDVNRHZPXYSZRG-CVEARBPZSA-N 300.314 2.963 5 30 DFBC COc1ccc([C@@H]2NC[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 20413734 LDVNRHZPXYSZRG-HZPDHXFCSA-N 300.314 2.963 5 30 DFBC Cc1c([N+](=O)[O-])c(C(=O)Sc2ccc(F)cc2F)nn1C 122932 IKFSWBIQMAPYRY-UHFFFAOYSA-N 313.285 2.847 5 30 DFBC O=[N+]([O-])c1cccc(-c2nnn(Cc3ccc(Cl)cc3)n2)c1 90084 LEEGTDVOJKYKHW-UHFFFAOYSA-N 315.720 2.950 5 30 DFBC O=c1cc(O)c2cc([N+](=O)[O-])ccc2n1CCc1ccccc1 100404026 NJNLYVDBYOHWMH-UHFFFAOYSA-N 310.309 2.858 5 30 DFBC O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 4382434 PRSGMLIAVSGTCX-UHFFFAOYSA-N 301.258 2.684 5 30 DFBC O=C(NCC[C@@H]1CC1(Cl)Cl)c1ccc([N+](=O)[O-])cc1 142221 HYPVBIQFGGEMAH-SECBINFHSA-N 303.145 2.909 5 30 DFBC O=C1NC(=O)c2cc([N+](=O)[O-])c(Oc3ccc(F)cc3F)cc21 93538 QOAWYBORUWZEEO-UHFFFAOYSA-N 320.207 2.549 5 30 DFBC C[N+](C)(C)[C@@H]1CO[C@]2(O1)c1ccccc1COc1ccccc12 33986486 BITRZCVUIWBINX-OALUTQOASA-N 312.389 2.859 5 30 DFBC Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1 5419885 IXEBWGZZXCGASZ-UHFFFAOYSA-N 308.315 2.894 5 30 DFBC O=C1N[C@H](c2ccc([N+](=O)[O-])o2)Nc2sc3c(c21)CCCC3 83522 HHUXJQWFMFLOBR-LBPRGKRZSA-N 319.342 2.982 5 30 DFBC COC(=O)c1ccc2c(c1)c(=O)oc1c(C(=O)OC)cccc12 5997543 YNIKZBLWNYWZRB-UHFFFAOYSA-N 312.277 2.519 5 30 DFBC O=C(NC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1 76182 ITSHXDVLRFPFGB-UHFFFAOYSA-N 309.278 2.757 5 30 DFBC CC(C)(C)OC(=O)N1CC=C[C@@H]1COc1cccnc1[N+](=O)[O-] 199910936 RLBYONPANQFITH-LLVKDONJSA-N 321.333 2.544 5 30 DFBC CS(=O)(=O)c1ccc(Sc2ccccc2[N+](=O)[O-])c(N)c1 33610805 QVTHYCXLXGKSTI-UHFFFAOYSA-N 324.383 2.732 5 30 DFBC COC(=O)C(C)(C)Nc1cc(Br)ccc1[N+](=O)[O-] 98210009 WNPPBFZMLBWOKL-UHFFFAOYSA-N 317.139 2.721 5 30 DFBC O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1N1CCOCC1 4336275 HDXDYJXFMDIREH-UHFFFAOYSA-N 307.737 2.876 5 30 DFBC