smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1F 471319 WXDFAAGBYOGMIV-UHFFFAOYSA-N 301.195 4.545 5 50 DJBA O=[N+]([O-])c1ccc(Cl)cc1CNc1ccc(F)c(Cl)c1 280057 MIWOYDUIPVQVRX-UHFFFAOYSA-N 315.131 4.653 5 50 DJBA O=[N+]([O-])c1ccc(/C=C(/Nc2ccccc2)c2ccccn2)cc1 104224623 CKBYZOPWFHLNPW-XMHGGMMESA-N 317.348 4.600 5 50 DJBA Cc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1[N+](=O)[O-] 3086050 BMTIHDOBOFXNMN-UHFFFAOYSA-N 319.748 4.509 5 50 DJBA O=C(c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)c1ccccc1 243747 HZXRDAIBHPCJLE-UHFFFAOYSA-N 318.332 4.573 5 50 DJBA Cc1ccc([C@H](C)NC2(c3ccccc3)CCC2)cc1[N+](=O)[O-] 170592239 FPGGNJBQUYJNIC-HNNXBMFYSA-N 310.397 4.633 5 50 DJBA CC(C)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 441658 GVSVKKQGGLIRBV-UHFFFAOYSA-N 318.760 4.624 5 50 DJBA O=C1NC(=O)c2c1cc1ccc3ccccc3c1c2-c1ccccc1 461913 NGAUCLFEJZBEEK-UHFFFAOYSA-N 323.351 4.544 5 50 DJBA O=c1oc2ccc3ccccc3c2c2c1S[C@@H](C(F)(F)F)C2 306187 BJBGQJXMDPSVAL-GFCCVEGCSA-N 322.307 4.525 5 50 DJBA Fc1ccccc1-c1nc2ccccc2c2nc3ccccc3n12 405110 QAYWXEJERAUQRM-UHFFFAOYSA-N 313.335 4.842 5 50 DJBA Cc1cccc(C(C)C)c1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 376369 YYOXNUVQMKMJHI-FMIVXFBMSA-N 324.380 4.679 5 50 DJBA Cc1ccc2cccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c2n1 2549859 YSAQNDQXMRTKGM-UHFFFAOYSA-N 314.728 4.897 5 50 DJBA O=[N+]([O-])c1ccccc1-c1nc(-c2ccco2)c(-c2ccco2)[nH]1 5614717 IXPPZIUMVVXTAY-UHFFFAOYSA-N 321.292 4.505 5 50 DJBA Cc1ccc(-c2nccc3c2[nH]c2c([N+](=O)[O-])cccc23)cc1 214082754 QAQBVPYARAMHQB-UHFFFAOYSA-N 303.321 4.600 5 50 DJBA Nc1cc(Oc2ccc3oc4c(c3c2)CCCC4)cc([N+](=O)[O-])c1 322701 ROFBPGCHTYZWNR-UHFFFAOYSA-N 324.336 4.594 5 50 DJBA Cc1noc(/C=C/c2sc3ccccc3c2Cl)c1[N+](=O)[O-] 1405731 RRVSTDGMSYWQNN-VOTSOKGWSA-N 320.757 4.930 5 50 DJBA Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(Cl)cc2Cl)c(C)c1 315409 HCDQRNQQBCZUOC-UHFFFAOYSA-N 324.163 4.749 5 50 DJBA Cc1cc(C)c2ccc(/C=C/c3ccccc3[N+](=O)[O-])nc2c1O 4426684 RRCCVEYQOHCSLC-BQYQJAHWSA-N 320.348 4.636 5 50 DJBA biogenic O=[N+]([O-])c1ccc([C@@H]2O[C@@H]3CCCC[C@@H]3c3sccc32)cc1 15024533 UHKDUGWDVMZEAD-IMJJTQAJSA-N 315.394 4.802 5 50 DJBA O=[N+]([O-])/C=C/c1ccccc1OCc1cccc2ccccc12 476883 VBDJUMNOSYMRCA-OUKQBFOZSA-N 305.333 4.666 5 50 DJBA CCC[N@@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1 252441153 IPIIRIDTLMGTCC-DEOSSOPVSA-N 319.472 4.602 5 50 DJBA O=[N+]([O-])c1ccccc1/C=C(/Nc1ccccc1)c1ccccn1 104224812 VMXBIOYAXIEMMV-NBVRZTHBSA-N 317.348 4.600 5 50 DJBA O=[N+]([O-])/C=C/c1c(OCc2ccccc2F)ccc2ccccc12 474849 DXZSAQUHLYEPFV-VAWYXSNFSA-N 323.323 4.805 5 50 DJBA O=[N+]([O-])c1ccccc1-c1ccc(CNc2cccc(F)c2)o1 23280306 PJQQWUBKBBRDED-UHFFFAOYSA-N 312.300 4.606 5 50 DJBA Cc1c2oc3c(c2cc2c1oc(=O)c1ccccc12)CCCC3 407798 AQNBALPSVLDDRH-UHFFFAOYSA-N 304.345 4.880 5 50 DJBA biogenic CC[C@H](C)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 442564 CYQOVYKDKPGLST-GMMCIKNFSA-N 324.380 4.760 5 50 DJBA O=[N+]([O-])c1cc(OCc2cccc(F)c2)c(Cl)cc1Cl 169800415 ZXIJIPHPRSBSTA-UHFFFAOYSA-N 316.115 4.620 5 50 DJBA O=[N+]([O-])c1ccc([C@@H]2O[C@H]3CCCC[C@H]3c3sccc32)cc1 6668262 UHKDUGWDVMZEAD-KBMXLJTQSA-N 315.394 4.802 5 50 DJBA O=C(Nc1cc([N+](=O)[O-])ccc1Cl)SCc1ccccc1 1753330 JOWMJUBKFIOJMN-UHFFFAOYSA-N 322.773 4.714 5 50 DJBA Cc1cccc(SC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 1753424 IIGNBWRCTFLFQG-UHFFFAOYSA-N 302.355 4.536 5 50 DJBA O=[N+]([O-])c1ccc([C@@H]2O[C@H]3CCCC[C@@H]3c3sccc32)cc1 6668264 UHKDUGWDVMZEAD-BPUTZDHNSA-N 315.394 4.802 5 50 DJBA O=[N+]([O-])/C=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1 473557 CFNNMVRTSCIHLM-BQYQJAHWSA-N 324.163 4.820 5 50 DJBA CC(C)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 4894258 KCJWWNDSOXTPRL-UHFFFAOYSA-N 318.760 4.624 5 50 DJBA CCC[N@@+]1(Cc2ccccc2)C2=C(CN(C)CC2)c2ccccc21 252462858 WUIPOABWRCWMQU-DEOSSOPVSA-N 319.472 4.664 5 50 DJBA biogenic Cc1cc(Nc2cccc([N+](=O)[O-])c2)c2cc(Cl)ccc2n1 143888 BTZIBQAXSXAZLK-UHFFFAOYSA-N 313.744 4.848 5 50 DJBA O=[N+]([O-])c1ccc(C(F)(F)F)cc1SCc1ccccc1 1399492 QYRMFJQGYQLBIT-UHFFFAOYSA-N 313.300 4.906 5 50 DJBA C[C@H]1NC2(CCCCC2)CC(C)(C)c2ccc([N+](=O)[O-])cc21 5061747 XKSQGQGKKOAURA-CYBMUJFWSA-N 302.418 4.630 5 50 DJBA Cc1oc2cc(Sc3ccccc3)c(O)cc2c1[N+](=O)[O-] 5531677 OXWZUNJAHNLNTL-UHFFFAOYSA-N 301.323 4.506 5 50 DJBA O=[N+]([O-])c1ccc([C@@H]2CC(O)=Nc3ccc4ccccc4c32)cc1 124174 NKUAMUQBUJASFQ-INIZCTEOSA-N 318.332 4.872 5 50 DJBA O=[N+]([O-])c1ccc2c(c1)Oc1ccc(Br)cc1C=C2 4686850 KPSCPMUNDGOUSZ-UHFFFAOYSA-N 318.126 4.633 5 50 DJBA O=[N+]([O-])c1ccc(SCc2ccc(Cl)c(Cl)c2)nc1 2862137 HSPMJJOCQBOCKX-UHFFFAOYSA-N 315.181 4.589 5 50 DJBA O=[N+]([O-])c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 85476918 BIBBEXOKLUGGBQ-UHFFFAOYSA-N 305.333 4.841 5 50 DJBA in-vitro O=[N+]([O-])c1cccc(Nc2nc(-c3cccs3)cs2)c1 190385 XMTTUGQVXAGHGK-UHFFFAOYSA-N 303.368 4.523 5 50 DJBA CCOc1ccc2nc(C)cc(Nc3cccc([N+](=O)[O-])c3)c2c1 6418676 JFIRKCGRMORWHA-UHFFFAOYSA-N 323.352 4.594 5 50 DJBA O=C(Nc1ccc([N+](=O)[O-])cc1Cl)SCc1ccccc1 4799070 AJYBJZOWIKIQIF-UHFFFAOYSA-N 322.773 4.714 5 50 DJBA Cc1ccc2cccc(SCc3ccc([N+](=O)[O-])cc3)c2n1 224425 OTLBYOLXMGMBTN-UHFFFAOYSA-N 310.378 4.744 5 50 DJBA CC(C)(C[N+](C)(C)C)[C@@H]1O[C@@H]2CCCC[C@H]2C2=C1CCCC2 247693415 XUHCPTZAIMAKDK-QXAKKESOSA-N 306.514 4.547 5 50 DJBA biogenic O=c1oc2c(ccc3ccccc32)c2c1S[C@@H](C(F)(F)F)C2 4171568 AYRAGWDXYIKBJF-GFCCVEGCSA-N 322.307 4.525 5 50 DJBA O=[N+]([O-])/C=C/c1ccccc1OCc1ccc(Cl)cc1Cl 258730 GWBKXMFYIKOTPF-BQYQJAHWSA-N 324.163 4.820 5 50 DJBA Cc1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 351339 UHNKITHQUBXBJC-UHFFFAOYSA-N 311.366 4.770 5 50 DJBA Cc1cc2oc(C(=O)Nc3ccccc3[N+](=O)[O-])c(C)c2cc1C 4318676 IYDBMKYTCJJHDW-UHFFFAOYSA-N 324.336 4.519 5 50 DJBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(C2CCCCC2)cc1 2878196 SCEMSUWLUCWCRP-UHFFFAOYSA-N 324.380 4.895 5 50 DJBA CC[C@H](C)c1ccccc1NC(=O)c1cccc(C)c1[N+](=O)[O-] 466104 ZJSXHMRCMJOXCJ-LBPRGKRZSA-N 312.369 4.669 5 50 DJBA CCCCC[N@+](C)(CCC)[C@H](C)[C@@H](OC(C)=O)c1ccccc1 245309133 BOEMESBZYXNQRJ-UIFIKXQLSA-N 320.497 4.726 5 50 DJBA CCCCC1CCC(C(=O)Nc2ccccc2[N+](=O)[O-])CC1 5028171 LPYSPCFSGWEHHG-UHFFFAOYSA-N 304.390 4.530 5 50 DJBA O=[N+]([O-])c1ccc2nc(SCCc3ccccc3)sc2c1 284550 KXTTTXNQEWMBAS-UHFFFAOYSA-N 316.407 4.539 5 50 DJBA Cc1nc(C)c(Cl)c(Oc2cccc([N+](=O)[O-])c2)c1Cl 2506204 HXMFUFADBHQHCS-UHFFFAOYSA-N 313.140 4.706 5 50 DJBA Cc1cc([N+](=O)[O-])ccc1NCc1ccc(C(F)(F)F)cc1 4891828 GFYBJRYUOSWDLH-UHFFFAOYSA-N 310.275 4.534 5 50 DJBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1-c1ccccc1 471305 RVVPZYUSQCXYLW-UHFFFAOYSA-N 318.332 4.514 5 50 DJBA O=c1oc2ccc3ccccc3c2cc1-c1nc2ccccc2o1 2493340 IGQLBIZUYPZOGO-UHFFFAOYSA-N 313.312 4.754 5 50 DJBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(F)cc1 1402780 CLFNYQQQXSYZJM-UHFFFAOYSA-N 317.263 4.904 5 50 DJBA O=C(Nc1ccccc1-c1ccccc1)c1cccc([N+](=O)[O-])c1 333712 SEFPCEGWCQTALI-UHFFFAOYSA-N 318.332 4.514 5 50 DJBA O=[N+]([O-])c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1 1604377 MHOAYDHUNGLDTB-UHFFFAOYSA-N 320.304 4.837 5 50 DJBA in-vitro Ic1c2ccccc2cc2ccccc12 1730087 IVXUUUHEJQHRMP-UHFFFAOYSA-N 304.130 4.598 5 50 DJBA O=C(O)c1cc(-c2ccccc2F)nc2ccc3ccccc3c12 101057 GQMCQPQNKWTSCJ-UHFFFAOYSA-N 317.319 4.892 5 50 DJBA Cc1ccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c([N+](=O)[O-])c1 4695568 PPJADBHLNMKYHA-YRNVUSSQSA-N 324.380 4.679 5 50 DJBA O=[N+]([O-])c1cc2c3ccccc3c([N+](=O)[O-])cc2c2ccccc12 1599924 CNXNBAOTRNURPQ-UHFFFAOYSA-N 318.288 4.963 5 50 DJBA O=C(Nc1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 281642 ZSYIUTNLVZJEPE-UHFFFAOYSA-N 318.332 4.514 5 50 DJBA CC(C)(C)c1ccc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc1 5013792 HZNBTNUQTJYEAT-UHFFFAOYSA-N 313.357 4.536 5 50 DJBA CCCCN(C)Cc1c(C)nc2c(ccc3ccccc32)c1O 8571840 HOGOMECAXGTSGL-UHFFFAOYSA-N 308.425 4.634 5 50 DJBA Cc1cc(C)c2c(=O)c3cc(C4CCCCC4)ccc3[nH]c2n1 5730306 WQOHZHFEGVWPLW-UHFFFAOYSA-N 306.409 4.741 5 50 DJBA O=[N+]([O-])c1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1 317194 AIQXZRCKDOSVPC-UHFFFAOYSA-N 305.333 4.978 5 50 DJBA CCC(CC)C[N+](C)(C)CCCC[N+](C)(C)CC(CC)CC 606422369 YYIVRALSSSSSBQ-UHFFFAOYSA-N 314.602 4.792 5 50 DJBA CC(C)[N@+]1(Cc2ccccc2)C2=C(CN(C)CC2)c2ccccc21 247694611 YQHXJMWEQOYPRY-DEOSSOPVSA-N 319.472 4.663 5 50 DJBA biogenic Cc1c2ccccc2nc2c(F)c(N3CCCC3)c(F)c(F)c12 4168851 WUCCIEWHJHMGKP-UHFFFAOYSA-N 316.326 4.714 5 50 DJBA CC(=O)Nc1c(C(C)C)cc(C(C)C)c(C(C)C)c1[N+](=O)[O-] 4269405 OOYPBUJNXUHTPP-UHFFFAOYSA-N 306.406 4.923 5 50 DJBA CC(C)=CCC/C(C)=C/COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 3132332 VYFJYPUZAPUBDN-UKTHLTGXSA-N 320.345 4.575 5 50 DJBA CC(C)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 60157 AWRJVULYCNYAQB-UHFFFAOYSA-N 318.760 4.624 5 50 DJBA CC1(C)Oc2c(C(C)(C)C)cc([N+](=O)[O-])c(C(C)(C)C)c2O1 1889389 IIAFOXDGQXWERF-UHFFFAOYSA-N 307.390 4.697 5 50 DJBA CC1=CC(C)(C)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21 44758 ZKAFQCGFHIZDNO-UHFFFAOYSA-N 308.381 4.797 5 50 DJBA O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 154888 AAJQTWWVKREOQP-UHFFFAOYSA-N 302.329 4.632 5 50 DJBA in-vitro Cc1ccc2oc(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)c(C)c2c1 617647 AMLNBBNXCSQNLE-UHFFFAOYSA-N 324.336 4.519 5 50 DJBA O=[N+]([O-])c1cc(Oc2cccnc2)cc(Sc2ccccc2)c1 224984 LEPJHXVPKZESOB-UHFFFAOYSA-N 324.361 4.933 5 50 DJBA Cc1nc(C)c(Cl)c(Nc2ccc([N+](=O)[O-])cc2)c1Cl 5570464 VXDLFBGGGZZASK-UHFFFAOYSA-N 312.156 4.657 5 50 DJBA Cc1ccc(Nc2cc(C)nc3c(C)ccc([N+](=O)[O-])c23)cc1 5129241 GSMDYTDOYPSMKW-UHFFFAOYSA-N 307.353 4.812 5 50 DJBA CCCCCCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 96026831 RONVKVYGEWLDTE-UHFFFAOYSA-N 304.434 4.777 5 50 DJBA COCC(C)(C)CCCNc1ccnc2c1ccc1cccnc12 1875324664 HXYRPTPKIKCUJP-UHFFFAOYSA-N 323.440 4.648 5 50 DJBA Cn1ncc2c(C3CCCCC3)c3oc4cc(O)ccc4c3nc21 252495051 OLQCVWLOADHARA-UHFFFAOYSA-N 321.380 4.621 5 50 DJBA Cc1cccc(C)c1Oc1c(F)c(F)c([N+](=O)[O-])c(F)c1F 463704 YTRSEEUNEORWOF-UHFFFAOYSA-N 315.222 4.560 5 50 DJBA O=[N+]([O-])c1cc2c3c(c[nH]c3c1)Cc1c(ccc3ccccc13)O2 1431749 YCKXJMYTDXBFOW-UHFFFAOYSA-N 316.316 4.926 5 50 DJBA CC(=O)c1ccc(Oc2ccc(Cl)c(C)c2)c([N+](=O)[O-])c1 8177687 SPTAVGXCLJQRRU-UHFFFAOYSA-N 305.717 4.552 5 50 DJBA in-vitro CCCOc1ccc(Cl)c2sc3ccccc3c(=O)c12 5180050 RCCDDOSBTFLWLI-UHFFFAOYSA-N 304.798 4.857 5 50 DJBA O=[N+]([O-])c1ccc(CSCc2cncc3ccccc23)cc1 2325732469 FEVJCHVFYFCPNI-UHFFFAOYSA-N 310.378 4.576 5 50 DJBA CCCN(CCO)Cc1ccc2ccc3cccc4ccc1c2c34 1227995 VCDWFEKYNNDMOR-UHFFFAOYSA-N 317.432 4.788 5 50 DJBA Cc1ccc(COc2ccc3c(c2)oc(=O)c2ccccc23)cc1 403714 ZSIOQCHTPDFSDU-UHFFFAOYSA-N 316.356 4.834 5 50 DJBA O=[N+]([O-])c1ccc(Sc2ccc(Br)cc2)cc1 1400354 XWPBPDJTKDECOY-UHFFFAOYSA-N 310.172 4.509 5 50 DJBA in-vitro CC(C)(C)c1cc(Br)c([N+](=O)[O-])c(C(C)(C)C)c1 2024033 JUMLDJGFZANSIL-UHFFFAOYSA-N 314.223 4.952 5 50 DJBA [O-][N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 3080687 KIAARAUZZLGXFK-UHFFFAOYSA-N 303.405 4.902 5 50 DJBA CCCCc1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 2833539 MXCXXJVHUHCIRV-SDNWHVSQSA-N 324.380 4.589 5 50 DJBA CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 302519 XFEIYLPFSFLTIA-FMIVXFBMSA-N 324.380 4.544 5 50 DJBA O=[N+]([O-])c1cccc(-c2cccc(OCc3ccccc3)c2)c1 85476951 JUZDAKSSODVZPP-UHFFFAOYSA-N 305.333 4.841 5 50 DJBA in-vitro CCCCC[N@+](C)(CCC)[C@@H](C)[C@H](OC(C)=O)c1ccccc1 245309135 BOEMESBZYXNQRJ-YYWHXJBOSA-N 320.497 4.726 5 50 DJBA O=[N+]([O-])/C=C/c1c(OCc2ccccc2)ccc2ccccc12 474385 QUECMXURWBAOJZ-OUKQBFOZSA-N 305.333 4.666 5 50 DJBA O=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1 3080662 OYPMHQIMQGZDHK-CRQXNEITSA-N 322.320 4.786 5 50 DJBA in-vivo CC[C@H](C)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 102915 VFIOZWHDMPRDDJ-LBPRGKRZSA-N 312.369 4.669 5 50 DJBA CCCC[N+]1(CCCC)CC[N+](CCCC)(CCCC)CC1 5591153 PQYJRJTTZCUBIZ-UHFFFAOYSA-N 312.586 4.834 5 50 DJBA CN(C)CCN(C)Cc1ccc2ccc3cccc4ccc1c2c34 22586622 AQWFSSMICLZQOA-UHFFFAOYSA-N 316.448 4.577 5 50 DJBA Cc1nc(C)c(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c1Cl 5677661 MMVPYDXMMLGXRY-UHFFFAOYSA-N 313.140 4.706 5 50 DJBA O=C(CCC1CCCC1)Nc1cccc2c([N+](=O)[O-])cccc12 4573199 NBEXXTLJYOXBEB-UHFFFAOYSA-N 312.369 4.657 5 50 DJBA Cc1ccc(CN[C@H](C)c2ccc3c(c2)CCCC3)cc1[N+](=O)[O-] 170085800 WLJGUHDQIDKJSL-OAHLLOKOSA-N 324.424 4.633 5 50 DJBA O=[N+]([O-])c1ccc(/C=C(\Nc2ccccc2)c2ccccn2)cc1 102312666 CKBYZOPWFHLNPW-RGEXLXHISA-N 317.348 4.600 5 50 DJBA O=c1oc2cc(OCc3cccc(F)c3)ccc2c2ccccc12 858558 VYFXGHOXNACFHC-UHFFFAOYSA-N 320.319 4.664 5 50 DJBA O=[N+]([O-])c1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 5063311 BORRBENKYHZNGM-UHFFFAOYSA-N 315.329 4.601 5 50 DJBA O=[N+]([O-])c1ccccc1[C@@H]1O[C@@H]2CCCC[C@H]2c2sccc21 245226414 VYKPCSZZOGRVCW-WQVCFCJDSA-N 315.394 4.802 5 50 DJBA Cc1ccccc1SC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 1753327 ZUJVXJQLBKNNAH-UHFFFAOYSA-N 322.773 4.881 5 50 DJBA CC[C@@H](C)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 442561 CYQOVYKDKPGLST-WEKMIXOTSA-N 324.380 4.760 5 50 DJBA CCCNc1c(F)c(F)c2c(C)c3ccccc3nc2c1F 4269567 YCRPGBKFKHMDMV-UHFFFAOYSA-N 304.315 4.936 5 50 DJBA O=C(Nc1ccccc1-c1ccccc1)c1ccccc1[N+](=O)[O-] 272639 FDHFAVMYAQOCIU-UHFFFAOYSA-N 318.332 4.514 5 50 DJBA c1ccc(Cn2c3ccccc3c3nc4ccccc4nc32)cc1 174874 DEOJRRAEOWDJJM-UHFFFAOYSA-N 309.372 4.786 5 50 DJBA O=[N+]([O-])c1ccc([C@H]2CC(O)=Nc3ccc4ccccc4c32)cc1 124171 NKUAMUQBUJASFQ-MRXNPFEDSA-N 318.332 4.872 5 50 DJBA Cc1nc2ccccc2c2ccc(NC(=O)c3ccccc3)cc12 263624962 VPFWDOCVUWYSJX-UHFFFAOYSA-N 312.372 4.949 5 50 DJBA Cc1cccc(C(C)C)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 140383 WATZFIISDKWNKL-ZHACJKMWSA-N 324.380 4.679 5 50 DJBA O=[N+]([O-])c1ccccc1Oc1ccc(Cl)c2cccnc12 1401309 NSBODPGTENPZQR-UHFFFAOYSA-N 300.701 4.589 5 50 DJBA C[C@H]1CCC[C@H](Sc2ccc([N+](=O)[O-])c3cnccc23)C1 2325703875 LKRYSPNPBKPOHJ-RYUDHWBXSA-N 302.399 4.814 5 50 DJBA O=[N+]([O-])c1ccccc1/C=C(\Nc1ccccc1)c1ccccn1 101133579 VMXBIOYAXIEMMV-JXAWBTAJSA-N 317.348 4.600 5 50 DJBA O=[N+]([O-])c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 620970 SGNNUTRXODICEO-UHFFFAOYSA-N 309.108 4.710 5 50 DJBA CCCCCCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1 1911936300 WZVGWJZGQFSRBG-UHFFFAOYSA-N 316.357 4.563 5 50 DJBA O=c1oc2c(ccc3ccccc32)c2c1S[C@H](C(F)(F)F)C2 4171569 AYRAGWDXYIKBJF-LBPRGKRZSA-N 322.307 4.525 5 50 DJBA C[C@@H]1CCC[C@@H](Sc2ccc([N+](=O)[O-])c3cnccc23)C1 2325703876 LKRYSPNPBKPOHJ-VXGBXAGGSA-N 302.399 4.814 5 50 DJBA CN1CCC(N(C)Cc2c3ccccc3cc3ccccc23)CC1 42465335 AIFAUFSFOBKZND-UHFFFAOYSA-N 318.464 4.519 5 50 DJBA CC(C)[N@@+]1(Cc2ccccc2)C2=C(CN(C)CC2)c2ccccc21 247694612 YQHXJMWEQOYPRY-XMMPIXPASA-N 319.472 4.663 5 50 DJBA biogenic Cc1c(C(=O)c2ccc(Cl)cc2)oc2ccc([N+](=O)[O-])cc12 1385020 MMPSTLXEMYAKEE-UHFFFAOYSA-N 315.712 4.534 5 50 DJBA O=[N+]([O-])c1ccc(COc2ccc(Cc3ccccc3)cc2)cc1 471245 XTRFAHXAWUXSDS-UHFFFAOYSA-N 319.360 4.765 5 50 DJBA Cc1ccc([C@@H](C)NC2(c3ccccc3)CCC2)cc1[N+](=O)[O-] 170592238 FPGGNJBQUYJNIC-OAHLLOKOSA-N 310.397 4.633 5 50 DJBA O=[N+]([O-])c1ccc(CSc2ccc(Br)cc2)cc1 608911 FIWHZKQGPGABDE-UHFFFAOYSA-N 324.199 4.650 5 50 DJBA O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccccc1O)c1ccccc1-2 1600848 PEYKRJBXACUOOB-WOJGMQOQSA-N 315.328 4.870 5 50 DJBA O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 290805 SALMPRBXHVKBMF-UHFFFAOYSA-N 318.332 4.514 5 50 DJBA O=[N+]([O-])c1ccccc1Nc1nc(-c2ccc(F)cc2)cs1 5065198 IRUBIUTWZRWMDD-UHFFFAOYSA-N 315.329 4.601 5 50 DJBA COc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 44123671 NJNJOWGRMHFOQS-UHFFFAOYSA-N 314.124 4.703 5 50 DJBA O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c(C(F)(F)F)c1 133789 NJIGJSXNJAZGBD-UHFFFAOYSA-N 301.195 4.545 5 50 DJBA Cc1noc(/C=C/c2cccc(Oc3ccccc3)c2)c1[N+](=O)[O-] 4770694 HZZMVAVNORYHTN-ZHACJKMWSA-N 322.320 4.854 5 50 DJBA CC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 293261 IMUODPPINVPPNA-UHFFFAOYSA-N 318.760 4.624 5 50 DJBA CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])cc1 4801785 QRQHKVASXATHQN-JLHYYAGUSA-N 324.380 4.544 5 50 DJBA O=[N+]([O-])c1cccc(-c2csc(Nc3ccccc3F)n2)c1 432156 AJZZCIWSCPVGOM-UHFFFAOYSA-N 315.329 4.601 5 50 DJBA O=[N+]([O-])c1ccc(-n2c3ccccc3c3ccccc32)c(F)c1 216702722 RTMZRJHUPJNLPD-UHFFFAOYSA-N 306.296 4.831 5 50 DJBA CC(C)(C)c1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 443115 OFQGJTCJPVFXDR-UHFFFAOYSA-N 323.352 4.609 5 50 DJBA O[C@@H]1CCCN(Cc2ccc3ccc4cccc5ccc2c3c45)C1 4988890 QFTFZZJYAPSZFF-LJQANCHMSA-N 315.416 4.541 5 50 DJBA Cc1ccccc1COc1ccc2c(c1)oc(=O)c1ccccc12 1164936 KHAUYGFKKUPXSI-UHFFFAOYSA-N 316.356 4.834 5 50 DJBA COc1ccc(CNc2ccc([N+](=O)[O-])cc2C)c2ccccc12 4982322 TWRUHJPJSXQUPG-UHFFFAOYSA-N 322.364 4.677 5 50 DJBA CN(C)c1ccc2cc(Br)c3ccccc3c2c1 173355 XIOHMFNUZMKMKQ-UHFFFAOYSA-N 300.199 4.822 5 50 DJBA Cc1cccc(SC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 4799068 MVZGHUWIKBCIBP-UHFFFAOYSA-N 322.773 4.881 5 50 DJBA CC[C@@H](C)c1ccccc1NC(=O)c1cccc(C)c1[N+](=O)[O-] 466103 ZJSXHMRCMJOXCJ-GFCCVEGCSA-N 312.369 4.669 5 50 DJBA O=c1oc2ccc3ccccc3c2c2c1S[C@H](C(F)(F)F)C2 306189 BJBGQJXMDPSVAL-LBPRGKRZSA-N 322.307 4.525 5 50 DJBA CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 4156131 CBTKSYNGIHLWFJ-AWNIVKPZSA-N 324.380 4.544 5 50 DJBA Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(Cl)cc2Cl)cc1C 301924 UKXHQCUEASVWMR-UHFFFAOYSA-N 324.163 4.749 5 50 DJBA O=[N+]([O-])c1ccc(-c2cccc(OCc3ccccc3)c2)cc1 85477158 GMWNAPOOAQPPGI-UHFFFAOYSA-N 305.333 4.841 5 50 DJBA in-vitro O=[N+]([O-])c1cccc2c1[nH]c1c(-c3ccccc3Cl)nccc12 214082989 DEIRKRGGBYQGON-UHFFFAOYSA-N 323.739 4.945 5 50 DJBA O=C(c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 71770481 YQCDNBLJUSRMFG-UHFFFAOYSA-N 319.316 4.618 5 50 DJBA Cc1ccc(NC(=O)Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 4799803 WBAPRBSWJRYUMB-UHFFFAOYSA-N 322.773 4.881 5 50 DJBA CC(C)(C)c1ccc(C[C@H]2CC2(Cl)Cl)c([N+](=O)[O-])c1 4006159 GFFQZNHLPHZLNJ-NSHDSACASA-N 302.201 4.629 5 50 DJBA O=[N+]([O-])/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 6321000 PZFFSSKHBKFPIS-AATRIKPKSA-N 317.650 4.866 5 50 DJBA CC[C@H](C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 437736 WABNICOZYSFFKR-LBPRGKRZSA-N 312.369 4.669 5 50 DJBA O[C@H]1CCCN(Cc2ccc3ccc4cccc5ccc2c3c45)C1 4988889 QFTFZZJYAPSZFF-IBGZPJMESA-N 315.416 4.541 5 50 DJBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 256378 UNGVGOSZFLIKHH-UHFFFAOYSA-N 318.332 4.514 5 50 DJBA aggregator c1ccc(CCn2c3ccccc3c3nc4ccccc4nc32)cc1 558675 URKRGNVUKRLZME-UHFFFAOYSA-N 323.399 4.980 5 50 DJBA O=[N+]([O-])c1cccc(Nc2nc(-c3ccc(F)cc3)cs2)c1 612646 BQFJSQKOQMGJBB-UHFFFAOYSA-N 315.329 4.601 5 50 DJBA CC(C)(C)c1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 4821367 SYINZUUGFMRLBS-UHFFFAOYSA-N 323.352 4.609 5 50 DJBA O=c1oc2cc(OCc3ccc(F)cc3)ccc2c2ccccc12 123052 OACYMBSHIHXLTN-UHFFFAOYSA-N 320.319 4.664 5 50 DJBA Cc1cc(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc12 608499 YWVOFOZCIIPEPA-UHFFFAOYSA-N 310.378 4.744 5 50 DJBA Cc1ccc2c(c1)/C(=C/c1ccc([N+](=O)[O-])cc1)c1cccnc1-2 71143 KZPCURLZGJIFOD-XDHOZWIPSA-N 314.344 4.868 5 50 DJBA CC(C)(C)c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 4870388 KFPJFKXXOCHNKE-UHFFFAOYSA-N 323.352 4.609 5 50 DJBA CC[C@@H]1CCCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 4985377 IVDPYEQPYPJCRD-OAHLLOKOSA-N 314.385 4.619 5 50 DJBA O=[N+]([O-])c1cc(Cl)ccc1Sc1cccc2cccnc12 124913 YXIKLDOXMDNGOX-UHFFFAOYSA-N 316.769 4.948 5 50 DJBA O=C(CCSc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 2520631 ANIBLMKVEXUSEC-UHFFFAOYSA-N 321.785 4.613 5 50 DJBA Cc1cccc(COc2ccc3c(c2)oc(=O)c2ccccc23)c1 45387 TYZWHFDNXOSEBL-UHFFFAOYSA-N 316.356 4.834 5 50 DJBA CCCC[N+]1(CCCC[N+]2(CCCC)CCCC2)CCCC1 118545122 UCPIMWRORWWBFB-UHFFFAOYSA-N 310.570 4.588 5 50 DJBA Cc1c(OCc2ccccc2)ccc2c1oc(=O)c1ccccc12 46589 RMGSFLFEERPJGF-UHFFFAOYSA-N 316.356 4.834 5 50 DJBA CC(C)(C)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 2534680 LRLNODDMFNYJHO-KPKJPENVSA-N 324.380 4.544 5 50 DJBA CC(C)(C)c1ccc(C[C@@H]2CC2(Cl)Cl)c([N+](=O)[O-])c1 4006158 GFFQZNHLPHZLNJ-LLVKDONJSA-N 302.201 4.629 5 50 DJBA O=[N+]([O-])c1ccc(Cl)cc1Sc1cccc2cccnc12 36180 HUZMWVXEPWFFBE-UHFFFAOYSA-N 316.769 4.948 5 50 DJBA Cc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1ccc(C(C)C)cc1 4689094 AYNYDOWAKHJJIY-IZZDOVSWSA-N 324.380 4.679 5 50 DJBA C[C@H]1CCC[C@@H](Sc2ccc([N+](=O)[O-])c3cnccc23)C1 2325703874 LKRYSPNPBKPOHJ-NWDGAFQWSA-N 302.399 4.814 5 50 DJBA O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1 4011694 QBEBWWGCXLUHPF-UHFFFAOYSA-N 318.332 4.514 5 50 DJBA Cc1ccc(NC(=O)Oc2ccc3ccccc3c2)c([N+](=O)[O-])c1 4795954 MHIRCOSOWFDWQU-UHFFFAOYSA-N 322.320 4.667 5 50 DJBA CCCCOc1cc([N+](=O)[O-])c(OCCCC)cc1Cl 1848579 BFTZBYNTVYQUNQ-UHFFFAOYSA-N 301.770 4.606 5 50 DJBA CC(C)c1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1 375683 IKOHLBQVPZTPPS-UHFFFAOYSA-N 318.760 4.624 5 50 DJBA O=c1oc2cc(OCc3ccccc3)ccc2c2ccccc12 3892453 VABIAROAZJNLBQ-UHFFFAOYSA-N 302.329 4.525 5 50 DJBA biogenic O=[N+]([O-])c1ccc2sc3ccc(Br)cc3c2c1 3051864 LUFIRMDBFDHHPD-UHFFFAOYSA-N 308.156 4.725 5 50 DJBA CC[N+](CC)(CC)CCCCCCC[N+]1(CC)CCCCC1 1775971294 QUMPRECMCPFVGV-UHFFFAOYSA-N 312.586 4.834 5 50 DJBA CC[C@H]1CCCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 4985381 IVDPYEQPYPJCRD-HNNXBMFYSA-N 314.385 4.619 5 50 DJBA C[C@@H]1CCC[C@H](Sc2ccc([N+](=O)[O-])c3cnccc23)C1 2325703873 LKRYSPNPBKPOHJ-NEPJUHHUSA-N 302.399 4.814 5 50 DJBA CCCCC1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1 2866552 GQCIPORARVGFNG-UHFFFAOYSA-N 304.390 4.530 5 50 DJBA Cc1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1Cl 4799063 JOMJTHLJFGXEBR-UHFFFAOYSA-N 322.773 4.881 5 50 DJBA O=[N+]([O-])c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1 166743 YOAYBNYCYIZRKV-UHFFFAOYSA-N 300.701 4.570 5 50 DJBA CCCCc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 4773584 VAXRRLRJTYZUMR-UHFFFAOYSA-N 315.329 4.589 5 50 DJBA CCCCC[N@+](C)(CCC)[C@@H](C)[C@@H](OC(C)=O)c1ccccc1 245309134 BOEMESBZYXNQRJ-WMQCIHAUSA-N 320.497 4.726 5 50 DJBA CC(C)(C)c1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3)n2)cc1 4820956 GAIVJSMIJPYIMI-UHFFFAOYSA-N 323.352 4.609 5 50 DJBA CCC[N@+]1(Cc2ccccc2)C2=C(CN(C)CC2)c2ccccc21 252462859 WUIPOABWRCWMQU-XMMPIXPASA-N 319.472 4.664 5 50 DJBA biogenic O=[N+]([O-])c1cc(F)ccc1Oc1ccc(Cl)c2cccnc12 1397416 OLTOOGBUCYDVNN-UHFFFAOYSA-N 318.691 4.728 5 50 DJBA O=[N+]([O-])c1ccc2sc(-c3nnc(-c4ccccc4)o3)cc2c1 1392868 WLECJMXZRVZJAZ-UHFFFAOYSA-N 323.333 4.527 5 50 DJBA O=[N+]([O-])c1c(Br)c2ccccc2c2ccccc12 2173150 XHJCHUVWJCDJPN-UHFFFAOYSA-N 302.127 4.664 5 50 DJBA O=[N+]([O-])c1ccc2c(c1)/C(=C\c1ccccc1O)c1ccccc1-2 17162659 PEYKRJBXACUOOB-WQRHYEAKSA-N 315.328 4.870 5 50 DJBA in-vitro O=c1oc2cc(OCCc3ccccc3)ccc2c2ccccc12 4056210 DGKQIOGAEKFVCI-UHFFFAOYSA-N 316.356 4.568 5 50 DJBA O=C(c1cccc([N+](=O)[O-])c1)N(c1ccccc1)c1ccccc1 1233453 NBHWHPBPHFKKRB-UHFFFAOYSA-N 318.332 4.573 5 50 DJBA O=[N+]([O-])c1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1N2 5277687 LLVCJYBCDMKVPS-UHFFFAOYSA-N 312.272 4.822 5 50 DJBA COc1ccc(Nc2cc(C)nc3c(C)ccc([N+](=O)[O-])c23)cc1 183389 VJZVMVWUKPTWGZ-UHFFFAOYSA-N 323.352 4.512 5 50 DJBA O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12 342913 NIDFGXDXQKPZMA-UHFFFAOYSA-N 320.351 4.745 5 50 DJBA in-vitro COc1ccc2c([N+](=O)[O-])c(Sc3ccc(C)cc3)[nH]c2c1 617700 NGRINRFSALDIHX-UHFFFAOYSA-N 314.366 4.544 5 50 DJBA O=C(O)c1c(C(=O)O)c2ccc3ccccc3c2c2ccccc12 392654 WBPWKPIHXABHND-UHFFFAOYSA-N 316.312 4.543 5 50 DJBA Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cccc(Cl)c1C 4800839 AYECBMNRIKVNNV-UHFFFAOYSA-N 319.748 4.509 5 50 DJBA COc1ccccc1Nc1cc(C)nc2c(C)ccc([N+](=O)[O-])c12 441863 RLYYWQRPIFPDNT-UHFFFAOYSA-N 323.352 4.512 5 50 DJBA O=C(CCC1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 311307 KQCVEBPPXOSGEM-UHFFFAOYSA-N 310.781 4.547 5 50 DJBA Cc1cc2oc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(C)c2cc1C 4993777 ZMUXQMYIZLRRFM-UHFFFAOYSA-N 324.336 4.519 5 50 DJBA O=C(CCC1CCCCC1)Nc1cc([N+](=O)[O-])ccc1Cl 311324 FOZJVWWVUUOCCQ-UHFFFAOYSA-N 310.781 4.547 5 50 DJBA O=C(Nc1ccccc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 272344 ZOGCBTQLFDDBEJ-UHFFFAOYSA-N 318.332 4.514 5 50 DJBA O=[N+]([O-])c1ccc2c(Br)cc3ccccc3c2c1 2173586 VVZARQMLHUZRCK-UHFFFAOYSA-N 302.127 4.664 5 50 DJBA Nc1cc(Oc2ccc3ccccc3c2)c(Cl)cc1[N+](=O)[O-] 3897722 NPYCCCTYDPNUKX-UHFFFAOYSA-N 314.728 4.776 5 50 DJBA O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)c3ccccn23)c1 1011222 BJGOEOFEHQRXTN-UHFFFAOYSA-N 315.332 4.577 5 50 DJBA CCCCC[N@+](C)(CCC)[C@H](C)[C@H](OC(C)=O)c1ccccc1 245309132 BOEMESBZYXNQRJ-QMMLZNLJSA-N 320.497 4.726 5 50 DJBA O=[N+]([O-])c1ccc([C@@H]2O[C@@H]3CCCC[C@H]3c3sccc32)cc1 245226371 UHKDUGWDVMZEAD-BMFZPTHFSA-N 315.394 4.802 5 50 DJBA O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c3ccccn23)cc1 193792 BPPLNPAGKFDICU-UHFFFAOYSA-N 315.332 4.577 5 50 DJBA CCCCC[N+](C)(C)C1CCC([N+](C)(C)CCCCC)CC1 606421947 AOUOKJSCRGVWPF-UHFFFAOYSA-N 312.586 4.831 5 50 DJBA O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1Oc1ccccc1 71770460 PDYYCPXRSGLVHU-UHFFFAOYSA-N 319.316 4.618 5 50 DJBA O=[N+]([O-])c1ccc(-c2ccc(CNCc3ccccc3)s2)cc1 237989686 NRUCCJFWDLRYQT-UHFFFAOYSA-N 324.405 4.613 5 50 DJBA O=[N+]([O-])/C=C/c1cccc(OCc2cccc3ccccc23)c1 4904605 KATVCJBVHSKCLM-VAWYXSNFSA-N 305.333 4.666 5 50 DJBA Cc1cc([N+](=O)[O-])cc2nc(C34CC5CC(CC(C5)C3)C4)oc12 226302221 CRECVQRYFSDDHS-UHFFFAOYSA-N 312.369 4.512 5 50 DJBA CCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 471765 DHWVRMYLZCKDOM-UHFFFAOYSA-N 305.717 4.633 5 50 DJBA O=[N+]([O-])c1c(NCc2ccc(C3CC3)cc2)ccc2cnccc12 2325759431 TVHRWHPLOSQHJD-UHFFFAOYSA-N 319.364 4.633 5 50 DJBA O=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1cccs1 437307 GKEBPESVJKZEIY-UHFFFAOYSA-N 324.361 4.576 5 50 DJBA O=[N+]([O-])c1ccccc1Nc1nc(-c2cccs2)cs1 5064468 ZCOZROUCWHRURE-UHFFFAOYSA-N 303.368 4.523 5 50 DJBA C[C@@H]1NC2(CCCCC2)CC(C)(C)c2ccc([N+](=O)[O-])cc21 5061748 XKSQGQGKKOAURA-ZDUSSCGKSA-N 302.418 4.630 5 50 DJBA CCCCCCC(=O)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F 255187319 CSUWFBRIKWVZTM-UHFFFAOYSA-N 317.307 4.696 5 50 DJBA CCC[N@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1 252441154 IPIIRIDTLMGTCC-XMMPIXPASA-N 319.472 4.602 5 50 DJBA Cc1ccc(/C=C/c2ccccc2Br)c([N+](=O)[O-])c1 332576 CXRDFLIUNBPIKV-CMDGGOBGSA-N 318.170 4.836 5 50 DJBA CC[C@@H](C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 437735 WABNICOZYSFFKR-GFCCVEGCSA-N 312.369 4.669 5 50 DJBA O=[N+]([O-])c1ccc2nc(SCc3ccccc3F)sc2c1 3005277 QJBHHEJFBUPTPE-UHFFFAOYSA-N 320.370 4.636 5 50 DJBA Cc1cc(C(=O)Nc2c(C)cccc2C(C)C)ccc1[N+](=O)[O-] 371127 PIBGPEHELKRWEB-UHFFFAOYSA-N 312.369 4.587 5 50 DJBA COc1ccc(-c2cc3c(ccc4ccccc43)oc2=O)cc1 34975 UZBQTJXZAFYABW-UHFFFAOYSA-N 302.329 4.622 5 50 DJBA biogenic OC1CCN(Cc2ccc3ccc4cccc5ccc2c3c45)CC1 4988859 MJVIHRYPPLKBHV-UHFFFAOYSA-N 315.416 4.541 5 50 DJBA CCCCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 1950542 BVDRXERCSOBFJQ-NTEUORMPSA-N 324.380 4.589 5 50 DJBA C=CSc1sc(Cl)c(N2CCCCC2)c1[N+](=O)[O-] 5012955 WUZHESDNZCZRCA-UHFFFAOYSA-N 304.824 4.536 5 50 DJBA O=[N+]([O-])c1ccc(/C=C/c2ccc(Br)cc2)cc1 39193912 DFAOJKUHONBIMN-OWOJBTEDSA-N 304.143 4.528 5 50 DJBA O=c1oc2cc(OCc3ccccc3F)ccc2c2ccccc12 83596 DFXAILODYUGNJK-UHFFFAOYSA-N 320.319 4.664 5 50 DJBA CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12 3894318 VKQJCUYEEABXNK-UHFFFAOYSA-N 304.798 4.857 5 50 DJBA in-vitro Cc1ccc(NC(=O)Sc2ccccc2C)c([N+](=O)[O-])c1 4799898 AFNHVAUCSXLFED-UHFFFAOYSA-N 302.355 4.536 5 50 DJBA CC(C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl 437556 CLDIIJAOORKAIK-UHFFFAOYSA-N 318.760 4.624 5 50 DJBA Cc1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-] 22016158 NFVWOGRQQQMOTL-UHFFFAOYSA-N 321.336 4.700 5 50 DJBA Cc1cc([N+](=O)[O-])ccc1NCc1cccc(C(F)(F)F)c1 5336894 UKYOXMRZSVESMC-UHFFFAOYSA-N 310.275 4.534 5 50 DJBA C=CSc1sc(Cl)c(N2CCCCCC2)c1[N+](=O)[O-] 4110675 AIDODBGQLUHTFL-UHFFFAOYSA-N 318.851 4.926 5 50 DJBA O=[N+]([O-])c1ccc(Nc2nc(-c3cccs3)cs2)cc1 4123317 NNIKVUBPLQLJGP-UHFFFAOYSA-N 303.368 4.523 5 50 DJBA Nc1cc(Oc2ccc3oc4ccccc4c3c2)cc([N+](=O)[O-])c1 2765563 IMZXRPOKLCZXNZ-UHFFFAOYSA-N 320.304 4.869 5 50 DJBA O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(C2CCCCC2)cc1 4473865 VCFYRBFFLHOIRZ-UHFFFAOYSA-N 324.380 4.895 5 50 DJBA Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)cc1 4981819 JOFKCQAKFYUKOL-UHFFFAOYSA-N 323.308 4.708 5 50 DJBA Ic1cc2ccccc2c2ccccc12 1569646 CBFIPOTVFMLMFQ-UHFFFAOYSA-N 304.130 4.598 5 50 DJBA Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cccc2ccccc12 4827164 RWOFUBDZTZWYJK-UHFFFAOYSA-N 321.336 4.700 5 50 DJBA CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 102913 VFIOZWHDMPRDDJ-GFCCVEGCSA-N 312.369 4.669 5 50 DJBA