smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCS(=O)(=O)NCCCc1nc2cccc([N+](=O)[O-])c2[nH]1 586943763 JSXJKEZCCLVBEZ-UHFFFAOYSA-N 312.351 1.343 5 1 DDBF COc1ccc2cc(Cn3ccnc3[N+](=O)[O-])c(=O)oc2c1 26377363 QBQNAZWUBWMUCR-UHFFFAOYSA-N 301.258 1.955 5 1 DDBF COc1c(O)cc2c(c1O)c(=O)c1ccc(O)c(OC)c1n2C 14639449 XTKDYPFKEUCACS-UHFFFAOYSA-N 317.297 1.826 5 1 DDBF biogenic C[C@@H](CO)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82083056 KGJIFQHSEFEXPT-QMMMGPOBSA-N 307.331 1.829 5 1 DDBF COc1nccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c12 587261493 CAPMQEWMHHZKNU-GUBZILKMSA-N 318.333 1.627 5 1 DDBF COc1cc(-c2nc3cnnc(O)c3[nH]2)c(OC)c([N+](=O)[O-])c1 587261049 QQGZFUAQZXOWDM-UHFFFAOYSA-N 317.261 1.651 5 1 DDBF CCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21 13759221 GOUMIAHOJZZWCT-UHFFFAOYSA-N 315.289 1.194 5 1 DDBF O=c1cc(CP(=O)(O)O)c2ccc(Cl)c([N+](=O)[O-])c2[nH]1 26171044 COHWOLRDKTZTLZ-UHFFFAOYSA-N 318.609 1.767 5 1 DDBF O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=[S@@]2c1ccncc1 73156665 OJWWHZOKDOKVIY-IBGZPJMESA-N 309.328 1.912 5 1 DDBF NC(=O)c1ccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2c1 587274469 WIHWMYGTDLWHJJ-UHFFFAOYSA-N 314.305 1.399 5 1 DDBF CC1=CS[C@](O)(c2ccc([N+](=O)[O-])cc2)c2noc(=O)n21 13475265 JIIYBDWZMPOLGD-GFCCVEGCSA-N 307.287 1.503 5 1 DDBF COc1ccc2nc([C@@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c2n1 587274868 UZGUTTIYTRQWIT-QMMMGPOBSA-N 302.294 1.875 5 1 DDBF COc1c(C(=O)O)oc(=O)c2c(O)c3c(=O)cc(C)oc3cc12 85551243 FLOKGTGYLPRZBH-UHFFFAOYSA-N 318.237 1.620 5 1 DDBF COC(=O)c1ccc2nc(-c3cnc(N)c([N+](=O)[O-])c3)[nH]c2n1 587267672 CVIWLRMKTHQRKV-UHFFFAOYSA-N 314.261 1.297 5 1 DDBF CCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O 28228055 YEMQZAOSWOIXLG-UHFFFAOYSA-N 313.313 1.954 5 1 DDBF C[C@H](c1nc2cncc([N+](=O)[O-])c2[nH]1)n1cc([N+](=O)[O-])cn1 587276046 IGJNHSHZVGOFEK-ZCFIWIBFSA-N 303.238 1.580 5 1 DDBF CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2c(N)ccnc2[nH]1 587268215 OYUAFGUZGYEXMA-UHFFFAOYSA-N 301.310 1.817 5 1 DDBF O=[N+]([O-])c1nccn1C[C@H](O)CN1[C@H]2CCc3ccccc3[C@H]21 253634794 OIIUJWNOPYVMGL-DURMYVLRSA-N 314.345 1.524 5 1 DDBF Cc1ccnc2c([N+](=O)[O-])cc(Cc3cnc(N)nc3N)cc12 29567221 CCUBNVSZBQUGLD-UHFFFAOYSA-N 310.317 1.997 5 1 DDBF O=[N+]([O-])c1cc2nc([C@@H](O)C3CCOCC3)[nH]c2cc1[N+](=O)[O-] 586917678 UNCOKCZGHRPCAX-LBPRGKRZSA-N 322.277 1.839 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587275054 RIVPXXBTCOYNEI-UHFFFAOYSA-N 312.289 1.756 5 1 DDBF NC(=O)c1ccsc1NC(=O)Cc1cccc([N+](=O)[O-])c1 71319196 NGKJMEKANGAGCI-UHFFFAOYSA-N 305.315 1.936 5 1 DDBF Nc1nccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 587266081 YZCMMXNMOJYFAL-UHFFFAOYSA-N 314.261 1.947 5 1 DDBF C[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(N)=O 82083442 JRPPEWFJJDZTDS-ZETCQYMHSA-N 320.330 1.322 5 1 DDBF NS(=O)(=O)c1c(C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12 587645418 UGYBOPDRXPMUHE-UHFFFAOYSA-N 309.225 1.742 5 1 DDBF CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=O 1857568406 PFVBZXVRHWOACI-STQMWFEESA-N 305.334 1.167 5 1 DDBF CCc1cc(C(N)=O)c(NC(=O)c2n[nH]cc2[N+](=O)[O-])s1 95597143 JCMJKBLCNIFGRN-UHFFFAOYSA-N 309.307 1.293 5 1 DDBF O=c1ccc(=O)c2c1c1[nH]c3ccccc3c1c1c(=O)[nH]c(=O)c21 28710880 ARFVIJRLJQKBFU-UHFFFAOYSA-N 316.272 1.272 5 1 DDBF C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCCCC(=O)O 263614587 NTBUXPPQHCFLOM-LLVKDONJSA-O 304.363 1.114 5 1 DDBF in-vitro Nc1cc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2cn1 587158802 JILPQDLVLZWXDH-UHFFFAOYSA-N 303.253 2.166 5 1 DDBF O=c1[nH]c2ccc(NCCN3CCOCC3)nc2c2ccccc12 13523970 GSSQKNYFBLSZQD-UHFFFAOYSA-N 324.384 1.820 5 1 DDBF COc1cc(OC)nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)n1 103181486 MHYNYCYXGYKAHD-UHFFFAOYSA-N 321.245 1.893 5 1 DDBF C[N@@+]1([O-])[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2 261515680 HGWPFSBHDACWNL-DXWTWGPWSA-N 305.374 1.944 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(N)c(N)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587263877 OSTAZVCXWQAVGW-VGMNWLOBSA-N 317.349 1.388 5 1 DDBF COc1nccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c12 587261494 CAPMQEWMHHZKNU-KXUCPTDWSA-N 318.333 1.627 5 1 DDBF C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12 525860 LZCOQTDXKCNBEE-BTDKIVGNSA-N 318.393 1.063 5 1 DDBF O=[N+]([O-])c1cccc(/C=C/c2ncc([N+](=O)[O-])n2CCO)c1 103255991 KIJKMPPIQJDSIU-SNAWJCMRSA-N 304.262 1.862 5 1 DDBF CC1(C)Oc2c(cccc2[N+](=O)[O-])[C@H](N2CCCC2=O)[C@@H]1O 26289778 OZLZNFLFKNUANE-JSGCOSHPSA-N 306.318 1.790 5 1 DDBF NS(=O)(=O)c1c[nH]c(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1 586930737 WQDXNTZHIZHFPW-UHFFFAOYSA-N 307.291 1.114 5 1 DDBF Cc1cnc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)S2(=O)=O 5922408 QFLXXONRCKVUHA-UHFFFAOYSA-N 319.298 1.647 5 1 DDBF COc1ccc2c(c1)c(=O)c1c(NCCCO)ccc3nnn2c31 101321761 PDYNQTGGQXCZHQ-UHFFFAOYSA-N 324.340 1.637 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2ccc(CCO)cc2[nH]1 587274108 MXTIMKKQKDCMBJ-UHFFFAOYSA-N 301.306 1.559 5 1 DDBF CNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)N1 29252766 JDBAYXKBLNLNQI-CQSZACIVSA-N 304.306 1.056 5 1 DDBF C[N@+]1([O-])[C@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2 253928441 HGWPFSBHDACWNL-IQWQSGHPSA-N 305.374 1.944 5 1 DDBF COc1nccc2nc([C@@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c12 587267806 RGKBRXISQWTYKP-MRVPVSSYSA-N 302.294 1.989 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2c(O)nc(S)nc2[nH]1 587268270 ZIOQZGSZPLRADA-YFKPBYRVSA-N 321.322 1.370 5 1 DDBF CNC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)N1 29252759 JDBAYXKBLNLNQI-AWEZNQCLSA-N 304.306 1.056 5 1 DDBF Cc1nc([N+](=O)[O-])cn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 43017830 CEQCASDRWYGBNY-UHFFFAOYSA-N 312.263 1.245 5 1 DDBF COc1cc(-c2nc3c[nH]c(=N)[nH]c-3n2)c(OC)c([N+](=O)[O-])c1 587261026 PZKPLBKYCOCVRR-UHFFFAOYSA-N 316.277 1.309 5 1 DDBF O=[N+]([O-])c1cn2cc(-c3ccccc3)nc(OCCO)c2n1 1857605348 VUOZARGOYDLACM-UHFFFAOYSA-N 300.274 1.676 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2ccc(C(=N)N)cc2[nH]1 587268046 VZOTZGWCANVULP-QMMMGPOBSA-N 313.321 1.869 5 1 DDBF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587273233 GDRDVHDGOUVCPT-ZETCQYMHSA-N 317.265 1.775 5 1 DDBF Cn1nc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c(F)c1O 587155040 IULQWSBZTJYUGO-UHFFFAOYSA-N 322.212 1.625 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)[N+](C)(C)CC[C@@]341 12478058 MLIBORQWQWVNCO-WVVQHKAJSA-N 314.405 1.646 5 1 DDBF O=C(O)c1cc(CO)c2c(=O)c3c(O)cc(O)cc3oc2c1 2356791552 IRTCHYNHHRUBOZ-UHFFFAOYSA-N 302.238 1.548 5 1 DDBF CO[C@@H]1Cc2c(c(O)cc3oc4cc(O)cc(O)c4c(=O)c23)O1 139289803 YXMBYINSSLAJQO-LBPRGKRZSA-N 316.265 1.970 5 1 DDBF O=[N+]([O-])c1c(O)cccc1-c1ccc2c(O)nc(O)nc2n1 587556187 VMFVXXYHJQFPSG-UHFFFAOYSA-N 300.230 1.717 5 1 DDBF NC(=O)c1cccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c12 587273660 NGLKGDPCULJQQN-UHFFFAOYSA-N 314.305 1.399 5 1 DDBF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cnc(Cl)[nH]c-2n1 587277334 TYLFHZRRAPVJEE-LURJTMIESA-N 307.701 1.866 5 1 DDBF Nc1c(-c2cccc(O)c2)cc(C[C@@H](N)C(=O)O)cc1[N+](=O)[O-] 1857755269 XVIQYSQZSSVPPQ-GFCCVEGCSA-N 317.301 1.504 5 1 DDBF COC(=O)c1ccc(O)c2oc3cc(CO)cc(O)c3c(=O)c12 31157059 BFKWUALLEWQMII-UHFFFAOYSA-N 316.265 1.636 5 1 DDBF O=[N+]([O-])c1cccc(-n2cc(-c3nc4cnnc(O)c4[nH]3)nn2)c1 587269172 HTKNZCHEIMWOND-UHFFFAOYSA-N 324.260 1.214 5 1 DDBF Nc1nccc2nc([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)[nH]c12 587265793 XLECTMIGOIKNOU-QMMMGPOBSA-N 314.305 1.396 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@@]341 169692270 MLIBORQWQWVNCO-CAALAKPESA-N 314.405 1.646 5 1 DDBF O=c1cc(N2CCO[C@H](CO)C2)nc2c3ccccc3ccn12 28117679 BHEKOTBPXRJRSP-ZDUSSCGKSA-N 311.341 1.045 5 1 DDBF COc1nccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c12 587261497 CAPMQEWMHHZKNU-UTLUCORTSA-N 318.333 1.627 5 1 DDBF C[C@H](c1nc2[nH]c(=N)[nH]c(Cl)c-2n1)n1cc([N+](=O)[O-])cn1 587276255 JRNGOQMTSBOHGG-SCSAIBSYSA-N 308.689 1.084 5 1 DDBF COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[N@@+](C)([O-])CC[C@]314 257384244 BDLSDHWCOJPHIE-CBFHFCRGSA-N 315.369 1.514 5 1 DDBF endogenous,world O=C1N(c2cccc([N+](=O)[O-])c2)CCN1[C@@H]1CN2CCC1CC2 13765762 IUNCSMWCZTUPAK-OAHLLOKOSA-N 316.361 1.931 5 1 DDBF CC(C)(Cl)C(C)(C)NC[C@@H](O)Cn1ccnc1[N+](=O)[O-] 26577773 QGMKRJCXNANVBZ-SECBINFHSA-N 304.778 1.538 5 1 DDBF O=c1[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc2n(C2CC2)c1=O 26735688 WUYZUWVWHQYECC-UHFFFAOYSA-N 312.285 1.724 5 1 DDBF Cc1nccc2[nH]c(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])nc12 587262790 HZDXESCJGRIVND-INTQDDNPSA-N 302.334 1.927 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(F)cnc3[nH]2)[C@@H]1C[N+](=O)[O-] 587265982 YPAICZXUNJWOAF-SZEHBUNVSA-N 306.297 1.758 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3c(Cl)ncnc3[nH]2)[C@@H]1C[N+](=O)[O-] 587264444 RUAIASMFYIXLPI-GJMOJQLCSA-N 323.740 1.667 5 1 DDBF Cc1nc(N[C@@H]2COC[C@@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-] 28821488 XVQODDSCVHITOF-GZMMTYOYSA-N 318.337 1.634 5 1 DDBF N[C@@H](CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(=O)O 96142499 OFKKEEHBQICORT-QMMMGPOBSA-N 312.282 1.497 5 1 DDBF Cc1cncc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c12 587261941 FDGHKHNLXFWVPK-MIMYLULJSA-N 302.334 1.927 5 1 DDBF Nc1nccc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c12 587268635 AGSHWHCBIRCCLM-UHFFFAOYSA-N 313.273 1.840 5 1 DDBF C[C@H]1c2nnc(-c3ccc([N+](=O)[O-])cc3)nc2[C@@H](C)S1(=O)=O 27556137 YRWZULBVMFLITE-SFYZADRCSA-N 320.330 1.997 5 1 DDBF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cncc([N+](=O)[O-])c2[nH]1 587256935 WCMYTYAUAQWXRC-MRVPVSSYSA-N 321.337 1.468 5 1 DDBF Nc1ncc(-c2nc3c(S)nc(S)nc3[nH]2)cc1[N+](=O)[O-] 587268166 MOKMADMJMSWOHI-UHFFFAOYSA-N 321.347 1.483 5 1 DDBF O=[N+]([O-])c1ccc(Cc2nc3cnnc(O)c3[nH]2)c([N+](=O)[O-])c1 587264518 NCZJLFDGRWWWPH-UHFFFAOYSA-N 316.233 1.466 5 1 DDBF COc1cc2c3c(c1)O[C@@H](c1cc([N+](=O)[O-])nn1C)[C@@H](C2)C3=O 587429608 CICMITHNPGYJGI-BJOHPYRUSA-N 315.285 1.826 5 1 DDBF O=C(NC1CCCC1)[C@H](O)c1cc2c(cc1[N+](=O)[O-])OCO2 2457529 HIHWQNQICHXOQF-CYBMUJFWSA-N 308.290 1.416 5 1 DDBF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(CO)cc2[nH]1 587274805 TUDPETSYDZLZNY-VIFPVBQESA-N 301.306 1.964 5 1 DDBF CO/C(O)=C1/C(C)=Nc2nnnn2[C@@H]1c1ccccc1[N+](=O)[O-] 621474212 WGXIFNYQHJFFCD-JPQYHBGPSA-N 316.277 1.693 5 1 DDBF O=[N+]([O-])c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1O 587553709 HDICFBPMJQVMFL-UHFFFAOYSA-N 300.230 1.717 5 1 DDBF CC1(C)Oc2cc(N)c([N+](=O)[O-])cc2[C@@H](N2CCCC2=O)[C@@H]1O 26281128 GILXEAWMFPDSIC-KGLIPLIRSA-N 321.333 1.372 5 1 DDBF O=c1c2cc([N+](=O)[O-])ccc2n(CCO)n1Cc1ccccc1 653722385 AEWFHOVKMDVDGV-UHFFFAOYSA-N 313.313 1.752 5 1 DDBF O=[N+]([O-])c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966983 QTHFEGWIQWROGQ-UHFFFAOYSA-N 319.302 1.965 5 1 DDBF COc1ccc2nc([C@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c2n1 587267545 MSCOFWXSYBAWEG-QMMMGPOBSA-N 302.294 1.989 5 1 DDBF NCCOCCOCCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587245732 DTBOUHRRZCXDRF-UHFFFAOYSA-N 312.301 1.145 5 1 DDBF C[C@@H](c1nc2cc([N+](=O)[O-])cnc2[nH]1)n1cc([N+](=O)[O-])cn1 587277107 PFEGRFMGKJYTRA-LURJTMIESA-N 303.238 1.580 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2cccc(C(=O)O)c2[nH]1 587272891 BFWSWHYULJDTDD-UHFFFAOYSA-N 301.262 1.723 5 1 DDBF COc1cc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2cn1 587272923 DWNDGKGTMYKIKZ-UHFFFAOYSA-N 302.294 1.704 5 1 DDBF NC(=O)c1cccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nn2)c1 473084143 QOWYEXAXBNVSRH-UHFFFAOYSA-N 309.285 1.941 5 1 DDBF Cn1c2ccccc2c(=O)c2cccc(C(=O)NCC(=O)O)c21 5582336 DPYQHMFACILICN-UHFFFAOYSA-N 310.309 1.506 5 1 DDBF O=[N+]([O-])C[C@@H](O)c1cccc2c1S(=O)(=O)c1ccccc1O2 13779756 TUYRYAKJUCROQY-SNVBAGLBSA-N 321.310 1.935 5 1 DDBF Cc1cc2[nH]c(CCOCCOCCN)nc2cc1[N+](=O)[O-] 587245937 HWIBBZQIEKHJQF-UHFFFAOYSA-N 308.338 1.314 5 1 DDBF Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCSCC2)s1 40845231 KSAULGOCBDUJIU-UHFFFAOYSA-N 312.380 1.400 5 1 DDBF O=C(O)c1ccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2c1 587273170 IOWTVXHBLPVJPU-UHFFFAOYSA-N 315.289 1.999 5 1 DDBF NCc1ccc(CNc2ccc([N+](=O)[O-])cc2C(N)=O)cc1 95920762 HSKWJUIRLWHLHC-UHFFFAOYSA-N 300.318 1.765 5 1 DDBF in-vitro C[C@@H]1CC(=O)[C@@H](Cc2nc3ccnc(O)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587264832 UCBBJHHSNZJNLA-HRDYMLBCSA-N 304.306 1.324 5 1 DDBF CC(C)(C)OC(=O)N[C@H](CO)COc1ccc([N+](=O)[O-])cc1 1857752937 OXGLTFZCYKYCRD-SNVBAGLBSA-N 312.322 1.859 5 1 DDBF O=C(Cn1c(=O)oc2ccccc21)Nc1ncc([N+](=O)[O-])s1 299839483 YGGZHGPPQGULPO-UHFFFAOYSA-N 320.286 1.598 5 1 DDBF N[C@@H](Cc1cc(-c2ccc(O)cc2)cc([N+](=O)[O-])c1)C(=O)O 1857644667 BNCUYDADGIWBPX-AWEZNQCLSA-N 302.286 1.922 5 1 DDBF Cc1ccc([N+](=O)[O-])c(OCCc2nc3cnnc(O)c3[nH]2)c1 587262440 SVRYECYYIRZTTP-UHFFFAOYSA-N 315.289 1.897 5 1 DDBF O=[N+]([O-])c1cc(F)cc(-c2ccc3c(O)nc(O)nc3n2)c1O 587368706 VUDGUPPWDZMVJT-UHFFFAOYSA-N 318.220 1.856 5 1 DDBF N=C(N)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1 13444393 ADHWBQJSZDSPQA-UHFFFAOYSA-N 300.274 1.837 5 1 DDBF O=C([C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1)N1CCSC1 28639968 POAFWZPKEXRZQE-AAEUAGOBSA-N 322.390 1.270 5 1 DDBF CC1(C)Oc2cc([N+](=O)[O-])sc2[C@@H](N2CCCC2=O)[C@@H]1O 3775110 YGQAZEQJVMWVPB-PWSUYJOCSA-N 312.347 1.852 5 1 DDBF CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCOCC2)[C@@H]1O 29347719 JAWRWBOUNIZJSS-KGLIPLIRSA-N 308.334 1.500 5 1 DDBF Cc1[nH]c2cccc([N+](=O)[O-])c2c1Cn1cnc([N+](=O)[O-])n1 587647411 HEXYAGYSHWIGSJ-UHFFFAOYSA-N 302.250 1.933 5 1 DDBF N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cc(F)cnc2[nH]1 587265788 RDBNTHMTRUDRLJ-VIFPVBQESA-N 317.280 1.953 5 1 DDBF NCc1ccn(-c2cc3nc(O)c(O)nc3cc2[N+](=O)[O-])c1 36338523 FZGHHBNFYWQNLS-UHFFFAOYSA-N 301.262 1.199 5 1 DDBF O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3cccnc3[nH]2)cc1 586920476 LDTWRORTSGKFKO-UHFFFAOYSA-N 318.314 1.840 5 1 DDBF O=c1[nH]c2cc(Br)c(F)c([N+](=O)[O-])c2nc1O 13743959 SOAPWDMVSAHZSN-UHFFFAOYSA-N 304.031 1.439 5 1 DDBF C[C@@H]1S[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O 26573096 RHBPTCMSKRVGLF-NFOQIUCISA-N 317.388 1.231 5 1 DDBF Cc1cc(O)c(O)c(=O)cc1C(=O)c1cccc([N+](=O)[O-])c1 1857605052 PWEVEOKTJZEWID-UHFFFAOYSA-N 301.254 1.906 5 1 DDBF C[C@H](c1nc2ccc(C(N)=O)cc2[nH]1)n1cc([N+](=O)[O-])cn1 587277214 QSASHCAQNNMLNG-SSDOTTSWSA-N 300.278 1.376 5 1 DDBF COc1cncc2nc([C@@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c12 587273734 KZYCEONDAASUFU-QMMMGPOBSA-N 302.294 1.875 5 1 DDBF Nc1nc(O)c2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2n1 587159536 QZUZLODJNAQXLC-UHFFFAOYSA-N 320.240 1.267 5 1 DDBF O=[N+]([O-])c1ccn(CCCc2nc3c(Cl)ncnc3[nH]2)n1 587272858 CODNOFSFIQAAJP-UHFFFAOYSA-N 307.701 1.744 5 1 DDBF N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O 1857617201 VIPZHMAYLVPYDZ-UHFFFAOYSA-N 302.290 1.803 5 1 DDBF NC(=O)CNCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 28711467 RHNXUKDDIOAEGX-UHFFFAOYSA-N 315.329 1.749 5 1 DDBF in-vivo Nc1cc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c2cc1N 587270857 SDRUKHFGVJFXOZ-LBPRGKRZSA-N 312.333 1.878 5 1 DDBF N=c1[nH]c2nc(CNc3ncccc3[N+](=O)[O-])nc-2c(Cl)[nH]1 587268530 CGPKOMWIEWWORS-UHFFFAOYSA-N 320.700 1.286 5 1 DDBF CC1(C)Oc2cc([N+](=O)[O-])ccc2[C@@H](N2CCCC2=O)[C@@H]1O 26292392 VGRHXYRYQCVELV-KGLIPLIRSA-N 306.318 1.790 5 1 DDBF CN(C)C[C@@H](CSCCO)C(=O)c1ccc([N+](=O)[O-])cc1 40876253 DLENKCAIDZLVEH-LBPRGKRZSA-N 312.391 1.681 5 1 DDBF NCCC[C@](N)(C(=O)OCc1ccc([N+](=O)[O-])cc1)C(F)F 95556826 BGPFCMVNCMUMBS-CYBMUJFWSA-N 317.292 1.340 5 1 DDBF O=C(O)[C@H](O)[C@H](O)c1nc2cc3nc4ccccc4nc3cc2[nH]1 586888965 KWOYTXRCJXVKRW-UONOGXRCSA-N 324.296 1.138 5 1 DDBF O=C1C[C@@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 66078303 PMNWLKZNANMBTF-JAAXMTQOSA-N 307.394 1.375 5 1 DDBF COc1c(O)ccc2c(=O)oc3cc(CO)cc(O)c3c(=O)c12 13327998 ZFMRGVYMFWBVLX-UHFFFAOYSA-N 316.265 1.219 5 1 DDBF biogenic CC(C)C[C@](O)(C(=O)OCC1=CC[N+]2([O-])CCC[C@@H]12)[C@H](C)O 14718731 NSKPWPHUVJTSRD-VHLHTGHSSA-N 313.394 1.105 5 1 DDBF biogenic,in-vitro CSc1nc2n(C)c3cc(C)c(C)cc3[n+]([O-])c-2c(=O)n1 101162351 XRFIANCLNGWPNL-UHFFFAOYSA-N 302.359 1.405 5 1 DDBF Nc1nc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 33639587 AISUMVRDEXUUBA-UHFFFAOYSA-N 318.314 1.764 5 3 DDBF C[C@@H](c1nc2ccc(CCO)cc2[nH]1)n1cc([N+](=O)[O-])cn1 587277489 WXNAJMASZXXVOC-VIFPVBQESA-N 301.306 1.812 5 1 DDBF CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 169719475 LUYGIPQHJVCUDA-NEPJUHHUSA-N 305.290 1.999 5 1 DDBF Cc1cc(=O)n2c3c(c4c(cc13)c(C(=O)O)cc(=O)n4C)OC2 1857594608 XROZLYMBMXXGEF-UHFFFAOYSA-N 312.281 1.210 5 1 DDBF COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@@]314 169313460 MLIBORQWQWVNCO-CGNAIUDPSA-N 314.405 1.646 5 1 DDBF Cc1cc(O)c(O)c(=O)cc1C(=O)c1ccc([N+](=O)[O-])cc1 1857549282 DUMGAOFMGANHKP-UHFFFAOYSA-N 301.254 1.906 5 1 DDBF COc1cc2c(cc1O)[C@@H]1[C@H](O)[C@@H](OC)C=C3CC[N@@+]([O-])(C2)[C@H]31 1857747205 XKLMBTDEBMXOAV-QXDIGNSFSA-N 319.357 1.401 5 1 DDBF O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(NCC1CC1)S2 95581971 NXFDDQMXANJYJH-UHFFFAOYSA-N 313.360 1.745 5 1 DDBF C[C@](O)(Cn1cnc([N+](=O)[O-])n1)c1ccc(-n2ccnc2)cc1 299862629 JZABGYOOVXFCCG-AWEZNQCLSA-N 314.305 1.280 5 1 DDBF CS(=O)(=O)NC(=O)c1cccc2nc3ccccc3nc12 1857629342 KLFYGZSMLNAFKP-UHFFFAOYSA-N 301.327 1.472 5 1 DDBF O=C1CSC[C@@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)N1 587042913 NLZJPFQTSBJEAU-ZETCQYMHSA-N 323.290 1.283 5 1 DDBF Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12 13580759 BZBZJCKGVWMYNE-UHFFFAOYSA-N 322.284 1.524 5 1 DDBF N=c1nc2nc3c4cccnc4c4ncccc4c3nc2c(N)[nH]1 1911577052 XXFKVBZAJZDWND-UHFFFAOYSA-N 314.312 1.664 5 1 DDBF O=[N+]([O-])c1cccc(-n2cc(-c3nc4c(O)ncnc4[nH]3)nn2)c1 587270670 YEWFDKHYHIBGEF-UHFFFAOYSA-N 324.260 1.214 5 1 DDBF COc1ccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2n1 587265713 XLHGIBKYGLUEIW-UTLUCORTSA-N 318.333 1.627 5 1 DDBF COc1ccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c2n1 587265711 XLHGIBKYGLUEIW-LPEHRKFASA-N 318.333 1.627 5 1 DDBF COc1ccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2n1 587268521 BSNYXLJJZRANRM-UHFFFAOYSA-N 300.278 1.882 5 1 DDBF COc1cncc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c12 587263192 KOGCRKRJHQBQQL-LPEHRKFASA-N 318.333 1.627 5 1 DDBF Cc1nnc([S@@](=O)CC(=O)c2ccc([N+](=O)[O-])cc2)s1 169327186 GUSIAEYKXQOKOX-FQEVSTJZSA-N 311.344 1.745 5 1 DDBF O=[N+]([O-])c1cccnc1NCc1nc2c(Cl)ncnc2[nH]1 587268627 HJRRXBUBSNHGTE-UHFFFAOYSA-N 305.685 1.922 5 1 DDBF COC(=O)c1cc(CO)cc2oc3cccc(O)c3c(=O)c12 2356326254 VQOGZZUCGPWKHD-UHFFFAOYSA-N 300.266 1.931 5 1 DDBF Cc1nc(CS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])n1C 40402063 CPJZJVPHFXJYRC-UHFFFAOYSA-N 313.310 1.750 5 1 DDBF CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CCC[C@H]12)C(C)C 14417679 JOPJYQKWCBEYGN-OQPINCBMSA-N 313.394 1.369 5 1 DDBF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587272999 CKPNBJDOCHCUOU-ZETCQYMHSA-N 317.265 1.775 5 1 DDBF Cc1ccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2n1 587264464 SBBXJDXBKINWRV-LSJOCFKGSA-N 302.334 1.927 5 1 DDBF COC(=O)CCCC(=O)NC[C@H]1CCC[N+]2([O-])CCCC[C@@H]12 14616536 FTVHFVJUOLGIFT-RMAOKOMNSA-N 312.410 1.723 5 1 DDBF COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1 195307190 CLINSXWBVGSCLK-NTKGCBCNSA-N 314.297 1.915 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587274583 QDRSZBJCVVOCPC-ZDUSSCGKSA-N 315.293 1.748 5 1 DDBF Nc1ccc(-c2ccc([N+](=O)[O-])cc2)n[n+]1CCCC(=O)O 26501335 DDOXBUYDTIDQIV-UHFFFAOYSA-O 303.298 1.391 5 1 DDBF NC(=O)c1cccc(-c2cn(-c3cccc([N+](=O)[O-])c3)nn2)c1 473081320 CDUSLHRRVGQOGA-UHFFFAOYSA-N 309.285 1.941 5 1 DDBF O=[N+]([O-])c1ccc([S@@](=O)CCCCCCO)c2nonc12 299822347 OHUSMPUFFBLOSA-NRFANRHFSA-N 313.335 1.791 5 1 DDBF COc1nccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c12 587274668 YEVGXZHRBLVJQH-UHFFFAOYSA-N 302.294 1.704 5 1 DDBF O=[N+]([O-])c1ccn(CCCc2nc3nc(Cl)c[nH]c-3n2)n1 587272962 FSPUXDAOESRJRK-UHFFFAOYSA-N 307.701 1.695 5 1 DDBF CNC(=O)[C@H]1C[C@@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587235626 PCNUIGAIBAAZLX-WDSKDSINSA-N 305.250 1.229 5 1 DDBF O=[N+]([O-])c1ccc(-c2nnc(N3CCS(=O)CC3)s2)o1 40980032 QYLWTRHYQBWJBK-UHFFFAOYSA-N 314.348 1.275 5 1 DDBF COc1nccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c12 587269098 PRHXWIWQNITMKW-UHFFFAOYSA-N 300.278 1.882 5 1 DDBF COc1cncc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c12 587268904 MZZVXIKBGNPDOO-UHFFFAOYSA-N 300.278 1.882 5 1 DDBF O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ccccc3)c2[nH]c1=O 27843932 VRZLTEKAUIYVJN-UHFFFAOYSA-N 312.285 1.737 5 1 DDBF Cc1ccccc1-n1c2nc(=O)n(C)c(=O)c-2nc2ccccc21 1619711 GTJWDRBWXVWTEL-UHFFFAOYSA-N 318.336 1.893 5 1 DDBF C=C=C(C(=O)OC)[S@@](=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 6379112 DCOLBCFJIUBFBA-NRFANRHFSA-N 312.259 1.452 5 1 DDBF COc1cc(CCC(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC 96935513 LTMIDMCKWOXCDY-UHFFFAOYSA-N 324.333 1.403 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(F)cnc3[nH]2)[C@@H]1C[N+](=O)[O-] 587265967 YPAICZXUNJWOAF-FKTZTGRPSA-N 306.297 1.758 5 1 DDBF CSC1=N[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(COC2=O)N1 137522292 HTMAPZFSDVTDEX-NSHDSACASA-N 305.315 1.769 5 1 DDBF O=[N+]([O-])c1cnc2[nH]c(CS(=O)(=O)C3CCCC3)nc2c1 586924003 DJEBTGVEGZHQCP-UHFFFAOYSA-N 310.335 1.724 5 1 DDBF Cn1c2nc(-c3ccccc3)nc(=O)c-2[n+]([O-])c2ccccc21 101079818 ZURFBIFBFHPPSJ-UHFFFAOYSA-N 304.309 1.734 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@H](C2)[N+](C)([O-])CC[C@]341 13404930 BDLSDHWCOJPHIE-MCZZJDANSA-N 315.369 1.514 5 1 DDBF in-man Cc1cc(=O)c2c(O)cc3oc(=O)c4c[n+](C)ccc4c3c2o1 14692658 NQIAWVPSCJAAPI-UHFFFAOYSA-O 310.285 1.891 5 1 DDBF N[C@@H](Cc1cc(-c2cccc(O)c2)cc([N+](=O)[O-])c1)C(=O)O 1857753452 HNBGAPHPPYQTNK-AWEZNQCLSA-N 302.286 1.922 5 1 DDBF C[C@@H]1S[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O 26144254 RHBPTCMSKRVGLF-KHIDNNIESA-N 317.388 1.231 5 1 DDBF O=[N+]([O-])c1ccc([S@](=O)CCCCCCO)c2nonc12 299822349 OHUSMPUFFBLOSA-OAQYLSRUSA-N 313.335 1.791 5 1 DDBF CC(C)C[C@@](O)(C(=O)OC[C@H]1CC[N+]2([O-])CCC[C@@H]12)[C@H](C)O 238767955 RADBWKDPINYLDT-ULZXXIEVSA-N 315.410 1.185 5 1 DDBF CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2ccnc(N)c2[nH]1 587268147 LYABWSABJWJMRU-UHFFFAOYSA-N 301.310 1.817 5 1 DDBF COC[C@@H](C)Nc1nc(C)c([N+](=O)[O-])c(-n2ccnc2C)n1 5891230 NXJVFDFZSNZMNU-MRVPVSSYSA-N 306.326 1.634 5 1 DDBF Nc1nc(N)c(CCCNc2cc(F)ccc2[N+](=O)[O-])c(=O)[nH]1 29238791 YZMDGGPDMFEXAB-UHFFFAOYSA-N 322.300 1.026 5 1 DDBF Cc1cc2[nH]c(CCS(=O)(=O)N(C)C)nc2cc1[N+](=O)[O-] 586931952 QHYANOYCDSZIDG-UHFFFAOYSA-N 312.351 1.213 5 1 DDBF COC(=O)Cn1c(=O)c2ccccc2c2nc3ccccn3c21 103232310 APRRYPYSOKZUCN-UHFFFAOYSA-N 307.309 1.975 5 1 DDBF O=c1c2ccc(F)cc2ncn1CCn1cnc([N+](=O)[O-])c1 473113946 HWHNLAMCJHXFAB-UHFFFAOYSA-N 303.253 1.341 5 1 DDBF Nc1ncnc2[nH]c(COc3cc(F)ccc3[N+](=O)[O-])nc12 587158760 IEIZVEZEAAFCHX-UHFFFAOYSA-N 304.241 1.561 5 1 DDBF COCCNc1ccc(-c2nc3cncnc3[nH]2)cc1[N+](=O)[O-] 587266502 ZFNVUHXMCAYQRW-UHFFFAOYSA-N 314.305 1.986 5 1 DDBF COc1c(O)c(OC)c2c(c1O)c(=O)c1cccc(O)c1n2C 238757118 GGFAVDAJPCNMKS-UHFFFAOYSA-N 317.297 1.826 5 1 DDBF COc1cc(-c2nc3c(N)ncnc3[nH]2)c(OC)c([N+](=O)[O-])c1 587260946 MNJCWCIFEUJDSF-UHFFFAOYSA-N 316.277 1.528 5 1 DDBF O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 101164270 KPZMNMSYEODCQH-FIQHERPVSA-N 322.704 1.915 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587275124 VSGCGPGULZNUND-NSHDSACASA-N 301.266 1.595 5 1 DDBF CC(C)[C@@H](C)NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N1 13644000 DZMSMSCEWOYONI-MRVPVSSYSA-N 312.351 1.699 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3c(Cl)ncnc3[nH]2)[C@@H]1C[N+](=O)[O-] 587264442 RUAIASMFYIXLPI-BWZBUEFSSA-N 323.740 1.667 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314 5764762 MLIBORQWQWVNCO-LEPYJNQMSA-N 314.405 1.646 5 1 DDBF in-man O=C(O)COc1cccc2c1[n+](=O)c1cccc(O)c1n2O 1857641361 XWMWNSZZNPFKMK-UHFFFAOYSA-O 303.250 1.115 5 1 DDBF Cc1nc(N[C@@H]2CCO[C@@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-] 28821474 PKAVWHPHQCAOMJ-MWLCHTKSSA-N 318.337 1.777 5 1 DDBF NS(=O)(=O)c1c(C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12 587645312 PHHIKHDQERVPKT-UHFFFAOYSA-N 309.225 1.742 5 1 DDBF CN(c1ccc([N+](=O)[O-])cc1)c1cnc2nc(N)nc(N)c2c1 96269960 CBGWOWSQMCIROE-UHFFFAOYSA-N 311.305 1.865 5 1 DDBF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(N)c(N)cc2[nH]1 587274155 NDMIWDYABINQTC-SSDOTTSWSA-N 301.310 1.636 5 1 DDBF CN1CCc2cn(C)nc2[C@@]1(C)c1ccc(O)c([N+](=O)[O-])c1 963956293 VMZNTWAFDQBXGR-OAHLLOKOSA-N 302.334 1.785 5 1 DDBF COc1ccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2n1 587274709 ZNGGHNFUMVVSII-UHFFFAOYSA-N 302.294 1.704 5 1 DDBF N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2c(O)ncnc2[nH]1 587271030 XKQZBVNQKHCELP-VIFPVBQESA-N 300.278 1.209 5 1 DDBF Cn1c(=O)nc2n(-c3cccc(F)c3)c3ccccc3nc-2c1=O 1619718 GMSZMCYBBBHTRI-UHFFFAOYSA-N 322.299 1.723 5 1 DDBF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cnc(Cl)[nH]c-2n1 587277335 TYLFHZRRAPVJEE-ZCFIWIBFSA-N 307.701 1.866 5 1 DDBF COC(=O)c1cccc2nc(-c3cc([N+](=O)[O-])nn3C)[nH]c12 587273452 AHFOTOZFQZQOAZ-UHFFFAOYSA-N 301.262 1.658 5 1 DDBF O=[N+]([O-])c1cc2nc(C3(O)CCOCC3)[nH]c2cc1[N+](=O)[O-] 586912745 GKSYUBJDPRWFJB-UHFFFAOYSA-N 308.250 1.377 5 1 DDBF O=C1N(c2cccc([N+](=O)[O-])c2)CCN1[C@H]1CN2CCC1CC2 13765765 IUNCSMWCZTUPAK-HNNXBMFYSA-N 316.361 1.931 5 1 DDBF CN(C)CCNC(=O)c1cccc2c1nc1ccccc1[n+]2[O-] 27985434 MYNVUQAKEMGIJT-UHFFFAOYSA-N 310.357 1.313 5 1 DDBF Cc1cncc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c12 587261933 FDGHKHNLXFWVPK-DVVUODLYSA-N 302.334 1.927 5 1 DDBF C[C@H](c1nc2ccc(CCO)cc2[nH]1)n1cc([N+](=O)[O-])cn1 587277488 WXNAJMASZXXVOC-SECBINFHSA-N 301.306 1.812 5 1 DDBF CNC(=O)[C@@H]1C[C@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587235624 PCNUIGAIBAAZLX-PHDIDXHHSA-N 305.250 1.229 5 1 DDBF Nc1ncc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1[N+](=O)[O-] 587268479 ZTMWVZJDBRWUJU-NSHDSACASA-N 313.277 1.839 5 1 DDBF N[C@@H](Cc1ccc([N+](=O)[O-])c(-c2cccc(O)c2)c1)C(=O)O 1857763227 WPQKEQONRQKADM-ZDUSSCGKSA-N 302.286 1.922 5 1 DDBF O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3cnccc3[nH]2)cc1 586920727 PVCQGDAPPCEHIO-UHFFFAOYSA-N 318.314 1.840 5 1 DDBF Nc1nccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c12 587269265 JQFHNXKSQWSMBT-UHFFFAOYSA-N 322.288 1.696 5 1 DDBF NC(=O)NCCC[C@H](N)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587258694 BEUOFFDEXWKINL-ZETCQYMHSA-N 310.289 1.059 5 1 DDBF O=[N+]([O-])c1ccc(OCc2nc3c(O)ncnc3[nH]2)cc1F 587148430 HGOKCVMLALIAMF-UHFFFAOYSA-N 305.225 1.685 5 1 DDBF C[C@H](CO)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82083058 KGJIFQHSEFEXPT-MRVPVSSYSA-N 307.331 1.829 5 1 DDBF OC[C@H](O)[C@@H](O)c1nc2cc3nc4ccccc4nc3cc2[nH]1 586886969 CRJAKEWGUPQBNG-LSDHHAIUSA-N 310.313 1.046 5 1 DDBF COc1cc(OCc2nc3cncnc3[nH]2)ccc1[N+](=O)[O-] 587261696 GSTXRUAGXUPQIZ-UHFFFAOYSA-N 301.262 1.849 5 1 DDBF CNC1=C([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)N=C2N=CNN21 1911571182 VBOQVJKGCBDROB-VIFPVBQESA-N 306.713 1.264 5 1 DDBF CN(C)c1ccc2oc3nc(N)c(-c4nn[nH]n4)cc3c(=O)c2c1 1857766328 ZVBIBRJWIINCLT-UHFFFAOYSA-N 323.316 1.170 5 1 DDBF C[N+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@@H]3[C@@H]1C5 104349220 AMAPEXTUMXQULJ-FCKKGEOLSA-N 301.342 1.211 5 1 DDBF in-man O=[N+]([O-])c1ccccc1OCc1ccc2c(O)nc(O)nc2n1 587552798 CPKYLNSPBQQHFE-UHFFFAOYSA-N 314.257 1.923 5 1 DDBF COc1cncc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c12 587263189 KOGCRKRJHQBQQL-GUBZILKMSA-N 318.333 1.627 5 1 DDBF C[C@@H]1S[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@@H]1O 253898240 RHBPTCMSKRVGLF-FBRIDRNKSA-N 317.388 1.231 5 1 DDBF O=[N+]([O-])c1ccc(S(=O)(=O)N2CCOCC2)c2ccccc12 2500738 OKWYVABDUBNZCT-UHFFFAOYSA-N 322.342 1.769 5 1 DDBF O=C(O)[C@@H](O)[C@H](O)c1nc2c3cccnc3c3ncccc3c2[nH]1 586887115 HFKRBDPKOGWBGU-KBPBESRZSA-N 324.296 1.138 5 1 DDBF COc1nccc2nc([C@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c12 587267807 RGKBRXISQWTYKP-QMMMGPOBSA-N 302.294 1.989 5 1 DDBF Cc1cc(=O)n2[nH]c(SCc3ccccc3[N+](=O)[O-])nc2n1 169728248 FDSSXXWGFSDWOB-UHFFFAOYSA-N 317.330 1.927 5 1 DDBF COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31[C@@H](O)C[N@@+](C)([O-])C2 1857592713 BQNQKXPMIBIREM-MWRXHXJCSA-N 321.373 1.058 5 1 DDBF O=[N+]([O-])c1ncn(CCCCN=c2[nH]cnc3ccccc23)n1 1857747022 XWENOZDPQVGKLN-UHFFFAOYSA-N 313.321 1.444 5 1 DDBF CC(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 72112925 PIZZOWPTFVJZAD-OAHLLOKOSA-N 301.326 1.351 5 1 DDBF O=C(Cn1cnc(N2CCOCC2)c1[N+](=O)[O-])c1ccccc1 40918056 RBWQNQWDWMKJRM-UHFFFAOYSA-N 316.317 1.511 5 1 DDBF CC(C)COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1[N+](=O)[O-] 95561820 YNTTUUBVLJGUKI-UHFFFAOYSA-N 304.306 1.962 5 1 DDBF COC(=O)[C@H]1C(C)=NC(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 169730079 KFXKXJLRYQJOPN-WDEREUQCSA-N 307.331 1.774 5 1 DDBF C[N@+]1([O-])CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 257377882 AMAPEXTUMXQULJ-JBPMWOIXSA-N 301.342 1.211 5 1 DDBF endogenous,in-man Cc1cc(=O)n2[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2n1 1857546923 SEKBRVIHGSJFOQ-UHFFFAOYSA-N 317.330 1.927 5 1 DDBF N[C@H](CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(=O)O 96142500 OFKKEEHBQICORT-MRVPVSSYSA-N 312.282 1.497 5 1 DDBF N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cncnc2[nH]1 587263940 IKLADUNICLZKJG-QMMMGPOBSA-N 300.278 1.209 5 1 DDBF N=c1[nH]cc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc-2[nH]1 587264025 IWZPLECVAVXFJN-UHFFFAOYSA-N 315.249 1.124 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2cccc(C(N)=O)c2[nH]1 587275004 ZETFZJUSEAOWIK-UHFFFAOYSA-N 300.278 1.123 5 1 DDBF C[C@H]1c2nc(-c3ccc([N+](=O)[O-])cc3)nnc2[C@@H](C)S1(=O)=O 27556139 YRWZULBVMFLITE-JGVFFNPUSA-N 320.330 1.997 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cncc([N+](=O)[O-])c2[nH]1 587267486 LATGLDUFFUHTLP-SSDOTTSWSA-N 317.265 1.889 5 1 DDBF O=C(O)c1cccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c12 587273636 NAGUTLVYDMJFHW-UHFFFAOYSA-N 315.289 1.999 5 1 DDBF COc1nccc2nc([C@@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c12 587274230 OHQOFLWKJJWVKE-QMMMGPOBSA-N 302.294 1.875 5 1 DDBF CC1=CS[C@@](O)(c2ccc([N+](=O)[O-])cc2)c2noc(=O)n21 13475264 JIIYBDWZMPOLGD-LBPRGKRZSA-N 307.287 1.503 5 1 DDBF NC(=O)c1cccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c12 587268545 CWFWIQPXXFITCB-UHFFFAOYSA-N 312.289 1.577 5 1 DDBF O=[N+]([O-])c1ccc(S(=O)(=O)NCCCc2c[nH]cn2)cc1 26265381 IYOIMTZORFMANH-UHFFFAOYSA-N 310.335 1.229 5 1 DDBF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 64527003 JADIWNVPNUHPJU-NOOOWODRSA-N 306.274 1.412 5 1 DDBF O=[N+]([O-])c1ccn(CCCc2nc3ccc(CCO)cc3[nH]2)n1 587274020 RIMIDTISNBFGLM-UHFFFAOYSA-N 315.333 1.835 5 1 DDBF COc1ccc([N+](=O)[O-])cc1-c1nc(SCC(=O)O)n[nH]1 205425209 YNUCZAHARNCNLD-UHFFFAOYSA-N 310.291 1.565 5 1 DDBF COc1cc2c3c(c1)O[C@@H](c1cc([N+](=O)[O-])n(C)n1)[C@@H](C2)C3=O 587432018 SVJOGULPBCCYCR-BJOHPYRUSA-N 315.285 1.826 5 1 DDBF COC(=O)c1ccnc2[nH]c([C@H](C)n3cc([N+](=O)[O-])cn3)nc12 587275700 FXNHXKFBBYKJED-ZETCQYMHSA-N 316.277 1.459 5 1 DDBF O=c1[nH]c2cccnc2n1-c1cc2c(cc1[N+](=O)[O-])OCO2 169320890 LTXFHQYOCULWAW-UHFFFAOYSA-N 300.230 1.351 5 1 DDBF Cc1cc2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc2cc1[N+](=O)[O-] 587970518 JGLASZHXYLCCJS-UWVGGRQHSA-N 305.246 1.278 5 1 DDBF C[C@H](c1nc2cccc(C(N)=O)c2[nH]1)n1cc([N+](=O)[O-])cn1 587277466 WOGBVDLUCFXTRR-SSDOTTSWSA-N 300.278 1.376 5 1 DDBF Nc1ccc(Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cn1 587254836 QPABMBPHIDRCLT-UHFFFAOYSA-N 314.261 1.947 5 1 DDBF O=C(O)[C@H]1[C@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@H]1C(=O)O 587970605 LFCGJXLYHURVDK-PSVAKVPMSA-N 309.209 1.109 5 1 DDBF O=[N+]([O-])c1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1 150041513 BLNDAQHJIXLKRU-CYBMUJFWSA-N 301.306 1.789 5 1 DDBF CCN(CC)[N+](=O)NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 377795128 XEDPTCGAZALCKO-UHFFFAOYSA-N 300.251 1.337 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2nc(Cl)c[nH]c-2n1 587267553 MWIJYCGLTXFWLX-LURJTMIESA-N 307.701 1.980 5 1 DDBF CC1CCN(Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])CC1 27844189 WLWGPKJOOWKURA-UHFFFAOYSA-N 318.333 1.357 5 1 DDBF O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCc2c[nH]cn2)cc1 26267387 HVQSECFLCQMRKL-UHFFFAOYSA-N 324.362 1.619 5 1 DDBF COC(=O)c1ncc2c(=O)[nH]c3ccccc3c2c1C(=O)OC 17210176 GKTOKONRTOOZNN-UHFFFAOYSA-N 312.281 1.650 5 1 DDBF COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CSC(=N)NN 1772624924 GJEMYNYFTCBRJO-RMKNXTFCSA-N 310.335 1.282 5 1 DDBF Nc1ncc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1[N+](=O)[O-] 587268423 XCLVYHVWCUESQE-UHFFFAOYSA-N 317.236 1.953 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2cc([N+](=O)[O-])cnc2[nH]1 587274196 OBCHDQXRURUQNR-UHFFFAOYSA-N 303.238 1.328 5 1 DDBF N[C@@H](Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O 72124890 DRCLPFURMHGQPC-VIFPVBQESA-N 316.697 1.220 5 1 DDBF in-vitro Nc1ccnc2[nH]c(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)nc12 587269654 LDYKBTMBYMRJQD-UHFFFAOYSA-N 322.288 1.696 5 1 DDBF COc1cc2c3c(c1)O[C@H](c1cc([N+](=O)[O-])nn1C)[C@@H](C2)C3=O 587429613 CICMITHNPGYJGI-VFZGTOFNSA-N 315.285 1.826 5 1 DDBF O=[N+]([O-])c1cccc2nccc(NCCN3CCOCC3)c12 1630228 VKHMFWMEBRXYIW-UHFFFAOYSA-N 302.334 1.887 5 1 DDBF O=[N+]([O-])c1cnc2[nH]c(CCCn3ccc([N+](=O)[O-])n3)nc2c1 587273070 HHWFVTWIGICNDP-UHFFFAOYSA-N 317.265 1.604 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(O)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587265864 YBEUCMMMRQIGQB-MIMYLULJSA-N 303.318 1.929 5 1 DDBF COC(=O)c1cc2nc(-c3cnc(N)c([N+](=O)[O-])c3)[nH]c2cn1 587267883 HSCBDTUMGVNQDS-UHFFFAOYSA-N 314.261 1.297 5 1 DDBF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cccc(C(N)=O)c2[nH]1 587274262 OTKMQBCHRBXKQE-MRVPVSSYSA-N 314.305 1.570 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(F)cnc3[nH]2)[C@H]1C[N+](=O)[O-] 587265980 YPAICZXUNJWOAF-QNSHHTMESA-N 306.297 1.758 5 1 DDBF COC(=O)c1cccc2nc(-c3cnc(N)c([N+](=O)[O-])c3)[nH]c12 587268447 YKYLQMGXOODGHB-UHFFFAOYSA-N 313.273 1.902 5 1 DDBF CCOC(=O)[C@H]1C(C)=NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 169719474 LUYGIPQHJVCUDA-NWDGAFQWSA-N 305.290 1.999 5 1 DDBF N=C(N)c1cccc(COc2ccc(C(=N)N)cc2[N+](=O)[O-])c1 96910518 MOJFOHWALHJYPK-UHFFFAOYSA-N 313.317 1.742 5 1 DDBF O=C(O)CSc1ccc([N+](=O)[O-])c(SCC(=O)O)n1 84154619 CMEGKBCRGWKKCT-UHFFFAOYSA-N 304.305 1.343 5 1 DDBF biogenic,in-vitro O=c1oc(=O)c2[nH]c3cc4nc5ccccc5nc4cc3[nH]c1=2 299854518 ABDQGCKMLYFGQB-UHFFFAOYSA-N 304.265 1.631 5 1 DDBF COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)C[N+](=O)[O-] 169326002 BVFFJOSEVCEAJJ-RYUDHWBXSA-N 302.371 1.629 5 1 DDBF NC(=O)c1ccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)cc1 473082462 HVZRJVZCAIUMRW-UHFFFAOYSA-N 309.285 1.941 5 1 DDBF COc1cccc(C(N)=O)c1NC(=O)c1ccc([N+](=O)[O-])cc1 27564225 KOWYLYFFSLHFQR-UHFFFAOYSA-N 315.285 1.955 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3ccnc(N)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587263973 PTALMCYOKYEPQB-HRDYMLBCSA-N 303.322 1.201 5 1 DDBF Nc1cc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cn1 587263792 DXRCDIZRJFTIGE-UHFFFAOYSA-N 314.261 1.947 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587273647 FGKFRKDROIRORF-UHFFFAOYSA-N 323.290 1.118 5 1 DDBF COC(=O)c1ccc2nc(-c3cc([N+](=O)[O-])nn3C)[nH]c2n1 587275121 VRCMKIRMZRAZNT-UHFFFAOYSA-N 302.250 1.053 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cnc(Cl)[nH]c-2n1 587267310 IHBHZWWLPROHGI-LURJTMIESA-N 307.701 1.980 5 1 DDBF O=[N+]([O-])c1nccn1C[C@H](O)C[N@]1[C@@H]2CCc3ccccc3[C@H]21 1857536632 OIIUJWNOPYVMGL-DKEWWPDHSA-N 314.345 1.524 5 1 DDBF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(C(=N)N)cc2[nH]1 587274765 SICYRIWTJMLEIK-MRVPVSSYSA-N 313.321 1.755 5 1 DDBF N=C(N)c1ccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2c1 587268957 OQXSVSDBHZPILT-UHFFFAOYSA-N 311.305 1.762 5 1 DDBF O=C(O)c1cc(O)c2cc3c(=O)cc(C(=O)O)oc3cc2n1 29489485 SLSXEEXUHUKTKP-UHFFFAOYSA-N 301.210 1.443 5 1 DDBF C[C@H]1CN(c2nnc(-c3ncc([N+](=O)[O-])n3C)s2)C[C@@H](C)N1 199346572 IANDGHDIENPYAD-OCAPTIKFSA-N 323.382 1.033 5 1 DDBF CCOC(=O)[C@H](Cc1c[nH]c2cccc([N+](=O)[O-])c12)NC(C)=O 14614187 BLYROZODRWPKBT-LBPRGKRZSA-N 319.317 1.686 5 1 DDBF COc1cc2nc([C@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c2cn1 587273571 IUYDCTJTTKLJJV-MRVPVSSYSA-N 302.294 1.875 5 1 DDBF Cc1nn(C)c2c1C(c1ccccc1[N+](=O)[O-])=NCC(=O)N2C 169335513 YTYZBVPWCZUAPH-UHFFFAOYSA-N 313.317 1.451 5 1 DDBF O=[N+]([O-])c1cncc2nc(CS(=O)(=O)C3CCCC3)[nH]c12 586925225 XHZZFFAKPSLTPI-UHFFFAOYSA-N 310.335 1.724 5 1 DDBF NCCOc1ccc2oc3ccc(OCCN)cc3c(=O)c2c1 4392753 ISNKDIPANKRXLQ-UHFFFAOYSA-N 314.341 1.621 5 1 DDBF O=C1c2cccnc2S(=O)(=O)N1c1ccc([N+](=O)[O-])cc1 5922410 ORGKRRLYUOUWIU-UHFFFAOYSA-N 305.271 1.339 5 1 DDBF COC(=O)c1cc2nc([C@H](C)n3cc([N+](=O)[O-])cn3)[nH]c2cn1 587276316 KLBIYUWZNKAPFI-ZETCQYMHSA-N 316.277 1.459 5 1 DDBF O=[N+]([O-])c1cccc(CN2C[C@@]34C=C[C@H](C[C@@H]3S2(=O)=O)O4)c1 103109006 HNNXXPUWRWTCGI-RDBSUJKOSA-N 322.342 1.206 5 1 DDBF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2c(Cl)ncnc2[nH]1 587277319 SQKQODSQPICAPV-ZCFIWIBFSA-N 307.701 1.915 5 1 DDBF O=C(CN1CCOCC1)Nc1nc2cc([N+](=O)[O-])ccc2s1 33295362 BMVJTVGRVOEJIS-UHFFFAOYSA-N 322.346 1.475 5 3 DDBF O=C(NCc1ncc[nH]1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 13685632 UGCDEAQTFYMQCZ-UHFFFAOYSA-N 313.273 1.298 5 1 DDBF C[N+]1([O-])CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 100771636 AMAPEXTUMXQULJ-DEVKEWGXSA-N 301.342 1.211 5 1 DDBF endogenous,in-man CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2cnnc(O)c2[nH]1 587268467 ZDQIQNSFDPNOKK-UHFFFAOYSA-N 303.282 1.335 5 1 DDBF Cc1cc(=O)n2nc(COc3ccccc3[N+](=O)[O-])sc2n1 7334142 USGICLIIMLGFKL-UHFFFAOYSA-N 318.314 1.947 5 1 DDBF Cc1ccc([N+](=O)[O-])c(OCCc2nc3c(N)ncnc3[nH]2)c1 587262672 DRRZJVFRQQJRNU-UHFFFAOYSA-N 314.305 1.773 5 1 DDBF C[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)O 82083054 HFLIQIAEQOGYTN-SSDOTTSWSA-N 321.314 1.921 5 1 DDBF CC(C)[C@H](C)NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N1 13644003 DZMSMSCEWOYONI-QMMMGPOBSA-N 312.351 1.699 5 1 DDBF CNC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 45244926 GKQNZZPRYALOPS-NSHDSACASA-N 306.347 1.134 5 1 DDBF CC1(C)Oc2cc([N+](=O)[O-])sc2[C@@H](n2ccccc2=O)[C@@H]1O 27442395 HSVSADYNNJIXGD-YPMHNXCESA-N 322.342 1.939 5 1 DDBF O=C(NCc1ccco1)[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 8829402 QURNKAMIGXLKCA-CQSZACIVSA-N 315.285 1.997 5 3 DDBF N[C@H](Cc1ccc([N+](=O)[O-])c(-c2cccc(O)c2)c1)C(=O)O 1857763226 WPQKEQONRQKADM-CYBMUJFWSA-N 302.286 1.922 5 1 DDBF O=[N+]([O-])c1cncc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586966540 HWBCOPGKICJRDG-UHFFFAOYSA-N 320.290 1.360 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(CO)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587263223 KULLQHXKCJWVSW-JLLWLGSASA-N 317.345 1.716 5 1 DDBF Cc1cc2[nH]c([C@@H](N)CCCNC(N)=O)nc2cc1[N+](=O)[O-] 587258802 DJZOSRZYFWWUDB-QMMMGPOBSA-N 306.326 1.228 5 1 DDBF O=[N+]([O-])c1ccc(Cc2nc3ncc[nH]c-3n2)c([N+](=O)[O-])c1 587265936 YGWARINPAMLSPD-UHFFFAOYSA-N 300.234 1.712 5 1 DDBF O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2cnnc(O)c2[nH]1 587269370 MBRUSLISZHTDRM-UHFFFAOYSA-N 315.245 1.358 5 1 DDBF COc1ccc(OC)c(S(=O)(=O)n2cc([N+](=O)[O-])cn2)c1 270161 MNESEFYJPVXENZ-UHFFFAOYSA-N 313.291 1.046 5 1 DDBF C[N+]1([O-])CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@@H]3[C@@H]1C5 34914419 AMAPEXTUMXQULJ-PRXMJOTBSA-N 301.342 1.211 5 1 DDBF in-man COc1cncc2nc([C@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c12 587267521 LYYNIHSLSXIVER-QMMMGPOBSA-N 302.294 1.989 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3c(N)ccnc3[nH]2)[C@@H]1C[N+](=O)[O-] 587261433 BOYFJNAMSXOTHN-IWSPIJDZSA-N 303.322 1.201 5 1 DDBF O=C(O)C=Cc1cc(C=CC(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-] 2356834416 NBDUJRHQDFHGFZ-UHFFFAOYSA-N 308.202 1.699 5 1 DDBF O=C(O)c1cc(=O)c2cc3oc(C(=O)O)cc(=O)c3cc2o1 169344946 LYGIIGXPDVVGKN-UHFFFAOYSA-N 302.194 1.296 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2ccc(C(N)=O)cc2[nH]1 587274505 POOAMQJWGQDAQZ-UHFFFAOYSA-N 300.278 1.123 5 1 DDBF Nc1nc(O)c2c(ccc3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)n1 13832408 FCBADSYZJSJWGB-UHFFFAOYSA-N 301.218 1.887 5 1 DDBF O=[N+]([O-])c1ccc(CO[P@](=O)(O)OP(=O)(O)O)cc1 1857586094 RZNBMBYWOGUACV-UHFFFAOYSA-N 313.095 1.321 5 1 DDBF C[C@H](c1nc2cc([N+](=O)[O-])cnc2[nH]1)n1cc([N+](=O)[O-])cn1 587277108 PFEGRFMGKJYTRA-ZCFIWIBFSA-N 303.238 1.580 5 1 DDBF O=c1c2ccccc2n2cnc3ccc(NCCNCCO)c1c32 5594081 MANLMTNAKWDCEC-UHFFFAOYSA-N 322.368 1.433 5 1 DDBF COc1cc2nc([C@@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c2cn1 587267268 HZDHOXCGRJIMAR-MRVPVSSYSA-N 302.294 1.989 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587275123 VSGCGPGULZNUND-LLVKDONJSA-N 301.266 1.595 5 1 DDBF COC(=O)[C@H]1C(C)=NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 169730081 KFXKXJLRYQJOPN-QWRGUYRKSA-N 307.331 1.774 5 1 DDBF CC(=O)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1 28520274 BUMFZBZIQNBPMW-UHFFFAOYSA-N 323.334 1.375 5 1 DDBF COCCNC1=NN=C(c2ccc(C)c([N+](=O)[O-])c2)CS1 7159251 YMFKSFTZKWDEGN-UHFFFAOYSA-N 308.363 1.946 5 3 DDBF COc1cncc2nc([C@@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c12 587267520 LYYNIHSLSXIVER-MRVPVSSYSA-N 302.294 1.989 5 1 DDBF Cc1nc(N)nc(N)c1OCCCOc1cccc([N+](=O)[O-])c1 62611192 KYIVIUPDTCMOIN-UHFFFAOYSA-N 319.321 1.706 5 1 DDBF in-vitro O=C(Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)C(F)(F)F 29321274 OGHYQJOKJUZDKM-UHFFFAOYSA-N 312.225 1.103 5 1 DDBF CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+](=O)[O-] 13726759 AKHBBXPUWYDYHT-UHFFFAOYSA-N 302.294 1.098 5 1 DDBF O=C(c1cc([N+](=O)[O-])n[nH]1)n1ncc2ccc(Cl)cc2c1=O 587652351 CNRNKLITBUAEED-UHFFFAOYSA-N 319.664 1.370 5 1 DDBF Cc1c2nc(C(=O)O)cc(O)c2cc2c(=O)cc(C(=O)O)oc12 29544901 HIFKDZZONTZANX-UHFFFAOYSA-N 315.237 1.752 5 1 DDBF O=C(c1csc(-c2ccccc2[N+](=O)[O-])n1)N1CCNCC1 82086343 IQXNGNTWJCLGPH-UHFFFAOYSA-N 318.358 1.764 5 1 DDBF CCNC(=O)CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587230546 LSCFKKFHKREDJS-UHFFFAOYSA-N 307.266 1.448 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2cc3c(cc2[nH]1)OCO3 587272708 ACEAENQRBCULIX-UHFFFAOYSA-N 301.262 1.753 5 1 DDBF O=[N+]([O-])c1ccc(Nc2ccc(N3C[C@@H]4C[C@H](C3)N4)nn2)cc1 1857748522 XZMLDYZSHWBTJH-TXEJJXNPSA-N 312.333 1.679 5 1 DDBF O=[N+]([O-])C1(CO)COC2(OC1)c1ccccc1-c1ccccc12 1620023 CSGREVUJPNTCHL-UHFFFAOYSA-N 313.309 1.923 5 1 DDBF NC(=O)c1cc([N+](=O)[O-])cc2c1n1c([n+]2[O-])-c2ccccc2CC1 82149589 YZUUZEZGOIMVFI-UHFFFAOYSA-N 324.296 1.505 5 1 DDBF Cc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)oc12 169344935 HAIWFIKIFFDMRL-UHFFFAOYSA-N 316.221 1.604 5 1 DDBF Cc1cc(-c2ccc([N+](=O)[O-])cc2)n[n+](CCCC(=O)O)c1N 26501332 CLLCADAJAIGCCN-UHFFFAOYSA-O 317.325 1.700 5 1 DDBF N=C(N)c1ccc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c2c1 587271021 XCQCFEPOHIQUMI-LBPRGKRZSA-N 324.344 1.998 5 1 DDBF CNC(=O)c1nc(O)c2cc3cc(OC)c(OC)cc3nc2n1 26647866 CZTPRRCWWNWBPR-UHFFFAOYSA-N 314.301 1.260 5 1 DDBF Nc1nc(O)c2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2n1 587148464 IDSQBHLCYGRQJS-UHFFFAOYSA-N 320.240 1.267 5 1 DDBF CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2cc(N)ncc2[nH]1 587267670 CTVGROCYZGJPFN-UHFFFAOYSA-N 301.310 1.817 5 1 DDBF O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 13685603 AIRNJEHUGNISQI-UHFFFAOYSA-N 312.285 1.903 5 1 DDBF C[N+]1([O-])CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 100771632 AMAPEXTUMXQULJ-PCYBADMJSA-N 301.342 1.211 5 1 DDBF endogenous,in-man COc1cc(CO)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12 13328233 WKVDGQDBUCFWBJ-UHFFFAOYSA-N 316.265 1.851 5 1 DDBF biogenic,in-vitro C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12 102739389 LZCOQTDXKCNBEE-SJRVDFGRSA-N 318.393 1.063 5 1 DDBF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2nc(Cl)c[nH]c-2n1 587275311 BTXONWRMMBVYFV-LURJTMIESA-N 307.701 1.866 5 1 DDBF Cc1cnc2[nH]c(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])nc2c1 587265688 XJUHPTZBTMTOHL-VWYCJHECSA-N 302.334 1.927 5 1 DDBF COc1cc(OCc2nc3c(N)ncnc3[nH]2)ccc1[N+](=O)[O-] 587262369 SUEOJINAEYLEBC-UHFFFAOYSA-N 316.277 1.431 5 1 DDBF O=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O)c1cccs1 653850789 ATJNYNAPMCYONE-UHFFFAOYSA-N 316.294 1.965 5 1 DDBF Cc1nc(N[C@@H]2CCO[C@H]2C)nc(-n2ccnc2C)c1[N+](=O)[O-] 28821506 PKAVWHPHQCAOMJ-GXSJLCMTSA-N 318.337 1.777 5 1 DDBF COC(=O)CC[C@H](N)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587260427 WBPGVHSHTAAUIN-LURJTMIESA-N 323.265 1.332 5 1 DDBF CCSCCNC[C@@H](O)COc1ccccc1[N+](=O)[O-] 169346433 GKGPQZXJKFNBKR-LLVKDONJSA-N 300.380 1.677 5 1 DDBF COc1cc(-c2nc3cc(N)ncc3[nH]2)c(OC)c([N+](=O)[O-])c1 587261051 QRQBEVGUPQLEJE-UHFFFAOYSA-N 315.289 2.133 5 1 DDBF CCc1nc(N)nc(N)c1-c1ccc(N(C)C)c([N+](=O)[O-])c1 26494866 WSLMCODFIUHIDI-UHFFFAOYSA-N 302.338 1.845 5 1 DDBF CN(C)CCNC(=O)c1cn(C)c(=O)c2cc3ccccc3nc12 26004185 JJXXVZNPRCOPAN-UHFFFAOYSA-N 324.384 1.378 5 1 DDBF Nc1ncc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1[N+](=O)[O-] 587267763 GBMYAHWHZVFGOK-UHFFFAOYSA-N 317.236 1.953 5 1 DDBF CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 72112926 AYXQJRNDHHHJBN-MRXNPFEDSA-N 315.353 1.743 5 1 DDBF CCC(=O)N[C@H](CO)[C@@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1 2356862655 KUCQFYLCAKMIRM-OCCSQVGLSA-N 310.306 1.086 5 1 DDBF COC(=O)CN(C)c1nc(Nc2ccccc2)ncc1[N+](=O)[O-] 653869274 UJVULXONSXMWHR-UHFFFAOYSA-N 317.305 1.738 5 1 DDBF COC[C@@H](O)Cn1c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc21 28766365 CCSVOSVVNZSRTJ-QMMMGPOBSA-N 319.239 1.971 5 1 DDBF C[N+](C)(C)CCO[P@](=O)(O)OCCOc1ccccc1 27863949 ZDINIBUTXZLOHM-UHFFFAOYSA-O 304.303 1.905 5 1 DDBF CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2ccnc(O)c2[nH]1 587268322 RBOUCOLZVJQEJM-UHFFFAOYSA-N 302.294 1.940 5 1 DDBF Cn1c(=O)c2c(c3cc([N+](=O)[O-])ccc31)O[C@H](C(C)(C)O)C2 28253706 XMZGXJCFVCWZHQ-LBPRGKRZSA-N 304.302 1.521 5 1 DDBF COc1cc(-c2nc3c(O)ncnc3[nH]2)c(OC)c([N+](=O)[O-])c1 587261189 XVORZWPFXCDTSX-UHFFFAOYSA-N 317.261 1.651 5 1 DDBF CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@+]([O-])(C[C@H]2O)[C@H]3C1)OCO5 299815762 WEAASUAQILEOOI-JYPRYTIPSA-N 317.341 1.199 5 1 DDBF N[C@@H](C[C@@H](C/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O 13808441 BULGXLRXTZIIKZ-QNDCKANFSA-N 308.290 1.501 5 1 DDBF NC(=O)c1cccc(-c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)c1 473082623 JLSAFCBWXPMHJQ-UHFFFAOYSA-N 309.285 1.941 5 1 DDBF O=c1[nH]c2cc(F)c(Br)c([N+](=O)[O-])c2nc1O 13743966 WTGUARFAUKKSNH-UHFFFAOYSA-N 304.031 1.439 5 1 DDBF Nc1cnc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)nc1 587252833 PIDSSGBELGTGHV-UHFFFAOYSA-N 301.222 1.419 5 1 DDBF Cc1nnc([S@](=O)CC(=O)c2ccc([N+](=O)[O-])cc2)s1 169327188 GUSIAEYKXQOKOX-HXUWFJFHSA-N 311.344 1.745 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587274784 MEPQINREPUFYKM-UHFFFAOYSA-N 321.318 1.275 5 1 DDBF O=c1ccn(CCCCCOc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1 96906998 ZQGOJBROISVFRC-UHFFFAOYSA-N 319.317 1.694 5 1 DDBF CCOC(=O)c1c[nH]nc1N[N+](=O)c1cc([N+](=O)[O-])ccc1O 377811539 UHTZLKXWPNFCRH-UHFFFAOYSA-O 322.257 1.638 5 1 DDBF COCCCNc1nc(C)c([N+](=O)[O-])c(-n2ccnc2C)n1 28821437 GQWSINYGLJFMBS-UHFFFAOYSA-N 306.326 1.636 5 1 DDBF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cn1cnc([N+](=O)[O-])n1)O2 587390362 PVLITWFNBIILGE-AWEZNQCLSA-N 317.305 1.501 5 1 DDBF O=C(O)c1cc(=O)c2c(ccc3c(=O)cc(C(=O)O)oc32)o1 169344929 CKJXPWAJVLCGAT-UHFFFAOYSA-N 302.194 1.296 5 1 DDBF CCn1c(=O)c2c(nc3c4ccccc4ncn32)n(CC)c1=O 28648575 AAWDLSXRKYGYKU-UHFFFAOYSA-N 309.329 1.399 5 1 DDBF CCOC(=O)c1cc2c3cc([N+](=O)[O-])ccc3nc(O)n2n1 13472575 IDCZDOHULXYPHT-UHFFFAOYSA-N 302.246 1.673 5 1 DDBF NC(=O)c1cc2c(cc1[N+](=O)[O-])[n+]([O-])c1n2CCc2ccccc2-1 84538122 HMHPYXHKXRIWLT-UHFFFAOYSA-N 324.296 1.505 5 1 DDBF C[N+]1([O-])CC[C@@H]2C=C[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 238788419 WSFZMHVGIPFXEE-HXWCOOBDSA-N 315.325 1.941 5 1 DDBF COC(=O)c1ccc2nc(-c3cnc(N)c([N+](=O)[O-])c3)[nH]c2c1 587267602 BGOJJLZNJKLJLQ-UHFFFAOYSA-N 313.273 1.902 5 1 DDBF O=[N+]([O-])c1ccccc1CNS(=O)(=O)c1ccccc1CO 103243896 ZAPFMZUPCJOPKS-UHFFFAOYSA-N 322.342 1.566 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cccc(C(N)=O)c2[nH]1 587266792 ARHIUXZBZJHJEJ-MRVPVSSYSA-N 314.305 1.684 5 1 DDBF COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[N@+](C)([O-])CC[C@]314 257384247 BDLSDHWCOJPHIE-ZXRILFLQSA-N 315.369 1.514 5 1 DDBF endogenous,world COc1cc2c3c(c1)O[C@@H](c1nc[nH]c1[N+](=O)[O-])[C@@H](C2)C3=O 587430387 HKEBAOZBLVDXPL-ISVAXAHUSA-N 301.258 1.815 5 1 DDBF NC(=O)c1cc([N+](=O)[O-])c(Cl)cc1NCc1cnc(N)nc1 95920636 JNHRQRICVGMRKT-UHFFFAOYSA-N 322.712 1.331 5 1 DDBF in-vitro CCNCCNc1ccc2nnn3c4ccc(O)cc4c(=O)c1c23 103222443 FFNQVCSPGWTLKY-UHFFFAOYSA-N 323.356 1.561 5 1 DDBF C[C@@H](c1nc2ccc(C(=O)O)cc2[nH]1)n1cc([N+](=O)[O-])cn1 587275638 FFLYHJDCJSZRNE-ZETCQYMHSA-N 301.262 1.975 5 1 DDBF N=c1c2[nH]c3ccc(O)cc3c3ccnc(c4c1=NCC[C@H]4O)c3=2 2356793805 HNWPOOGSPNOCOW-GFCCVEGCSA-N 318.336 1.402 5 1 DDBF C[N+](C)(C)[C@@H](CCC(=O)O)OC(=O)CCCCCC(=O)O 96094871 AUWRHMAICBSXMC-LLVKDONJSA-O 304.363 1.462 5 1 DDBF in-vitro COc1cc2c3c(c1)O[C@H](c1nc[nH]c1[N+](=O)[O-])[C@@H](C2)C3=O 587430394 HKEBAOZBLVDXPL-SDBXPKJASA-N 301.258 1.815 5 1 DDBF CCOC(=O)c1nc(O)c2cc3cc(O)c(OC)cc3nc2n1 26653652 RLGPISBVXLTLFT-UHFFFAOYSA-N 315.285 1.775 5 1 DDBF CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N+]([O-])(C[C@H]2O)[C@H]3C1)OCO5 84739203 WEAASUAQILEOOI-KKVFJWACSA-N 317.341 1.199 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@H](C2)[N+](C)(C)CC[C@]341 95753164 MLIBORQWQWVNCO-ZJWNOPSBSA-N 314.405 1.646 5 1 DDBF O=[N+]([O-])c1cncc2nc(CSc3cccc[n+]3[O-])[nH]c12 586968955 KVYUPMARAZTORA-UHFFFAOYSA-N 303.303 1.792 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccnc(N)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587263974 PTALMCYOKYEPQB-IWSPIJDZSA-N 303.322 1.201 5 1 DDBF Cc1cc2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2cc1[N+](=O)[O-] 587970516 JGLASZHXYLCCJS-ILWJIGKKSA-N 305.246 1.278 5 1 DDBF COc1nc([N+](=O)[O-])cn1C[C@@H](O)c1ccc([N+](=O)[O-])cc1 66112196 NSNGSDYVGWOUJZ-SNVBAGLBSA-N 308.250 1.442 5 1 DDBF Cc1ncc([N+](=O)[O-])n1CCOc1cc(N)ccc1C(=O)O 45349327 XIPWQMLCQGCRPH-UHFFFAOYSA-N 306.278 1.459 5 1 DDBF COCCOc1ccc(-c2nc3cnncc3[nH]2)cc1[N+](=O)[O-] 587264098 AETGCBQFKRPTCY-UHFFFAOYSA-N 315.289 1.953 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3cnc(Cl)[nH]c-3n2)[C@@H]1C[N+](=O)[O-] 587265308 VYGVYAKXAJGFAJ-BWZBUEFSSA-N 323.740 1.618 5 1 DDBF COc1cc2nc([C@@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c2cn1 587273579 IUYDCTJTTKLJJV-QMMMGPOBSA-N 302.294 1.875 5 1 DDBF COC[C@H](O)Cn1c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc21 28766367 CCSVOSVVNZSRTJ-MRVPVSSYSA-N 319.239 1.971 5 1 DDBF CC(C)C[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CCC[C@@H]12)[C@H](C)O 238774093 NSKPWPHUVJTSRD-PFRHRBCASA-N 313.394 1.105 5 1 DDBF COc1nccc2nc([C@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c12 587274229 OHQOFLWKJJWVKE-MRVPVSSYSA-N 302.294 1.875 5 1 DDBF OC[C@H](O)[C@H](O)c1nc2cc3nc4ccccc4nc3cc2[nH]1 586886961 CRJAKEWGUPQBNG-GJZGRUSLSA-N 310.313 1.046 5 1 DDBF COc1cc(=O)c2oc(O)c3c(O)cc(=O)c4oc(O)c1c2c34 238788366 ZHILIOYRCNNMOP-UHFFFAOYSA-N 316.221 1.616 5 1 DDBF O=c1cc(O)c2c(O)oc3c(=O)cc(O)c4c(O)oc1c2c43 86860227 RZRQAINJLWHLSC-UHFFFAOYSA-N 302.194 1.313 5 1 DDBF COc1c(O)cc2oc(=O)c3cc(O)cc4oc(=O)c1c2c43 238758745 CVZBFNKPIAWNLX-UHFFFAOYSA-N 300.222 1.910 5 1 DDBF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587235622 PCNUIGAIBAAZLX-NTSWFWBYSA-N 305.250 1.229 5 1 DDBF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](O)CC1 149123175 AQULSWJRPXIJCX-GFCCVEGCSA-N 310.741 1.411 5 1 DDBF O=c1[nH]c2cc(-n3cnc4ccccc43)c([N+](=O)[O-])cc2nc1O 13734403 ZBFBXNUQMBMQOW-UHFFFAOYSA-N 323.268 1.876 5 1 DDBF CCCN(CCC)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 13648905 IABPMOHUUMZUTH-UHFFFAOYSA-N 301.368 1.869 5 1 DDBF NCCOc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 66166266 NDCNDSQXSVWMDL-UHFFFAOYSA-N 308.319 1.641 5 1 DDBF C[C@H]1C[N+]2(CCN([P@@]3(=O)NCCCO3)CC2)C[C@@H](C)O1 40565767 SKDCRDOXBUJLFP-MTJIALIYSA-N 304.351 1.044 5 1 DDBF O=[N+]([O-])c1c(O)ccc(-c2ccc3c(O)nc(O)nc3n2)c1O 587556161 VFIYSKHUSBVBHV-UHFFFAOYSA-N 316.229 1.422 5 1 DDBF CN1CCN(c2cc(-c3ccc([N+](=O)[O-])cc3)nc(N)n2)CC1 103298978 XIIFFEQVZOWLBZ-UHFFFAOYSA-N 314.349 1.386 5 1 DDBF CCOC[C@H]1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1 28713292 KHDNNQOGBMUXCB-CQSZACIVSA-N 316.361 1.958 5 1 DDBF in-vitro O=c1c2ccc(Cl)cc2ncn1CCn1cnc([N+](=O)[O-])c1 473112968 FABVNMSAWMMCFQ-UHFFFAOYSA-N 319.708 1.855 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2cccc([N+](=O)[O-])c2[nH]1 587274998 ZBDZBQXLUIOUFD-UHFFFAOYSA-N 302.250 1.933 5 1 DDBF O=C(O)CNC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82084814 VPESJJVTFPLDGP-UHFFFAOYSA-N 307.287 1.533 5 1 DDBF CO/C(O)=C1/C(C)=Nc2nnnn2[C@H]1c1ccc([N+](=O)[O-])cc1 621474202 XGVVOCVIYXYLHO-NIANNCQZSA-N 316.277 1.693 5 1 DDBF O=[N+]([O-])c1ccc(-c2nnc3nnc(N4CCCC4)n3n2)cc1 1772654568 VJKSGXARXYPGCV-UHFFFAOYSA-N 312.293 1.090 5 1 DDBF O=c1[nH]c2cc(CN3CCCCC3)c([N+](=O)[O-])cc2[nH]c1=O 27769011 MRBDMXRSYCUZIW-UHFFFAOYSA-N 304.306 1.111 5 1 DDBF CSc1nc2nc3c(C)cc(C)cc3[n+]([O-])c2c(=O)n1C 102234676 URDSQPXLBBXPNP-UHFFFAOYSA-N 302.359 1.454 5 1 DDBF CCC(=O)N[C@@H](CO)[C@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1 2356862651 KUCQFYLCAKMIRM-GXTWGEPZSA-N 310.306 1.086 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587273529 DICREGUWQOMGRY-UHFFFAOYSA-N 313.199 1.632 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2cc(F)cc(C(=O)O)c2[nH]1 587275182 YEEYUGLKDFZXKJ-UHFFFAOYSA-N 305.225 1.709 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3nc(Cl)c[nH]c-3n2)[C@H]1C[N+](=O)[O-] 587266274 ZSXVWDPJMXFWQL-CSMHCCOUSA-N 323.740 1.618 5 1 DDBF CCC1CCN(CC(=O)OCCn2c([N+](=O)[O-])cnc2C)CC1 72181481 IAPMMJHMQVRINL-UHFFFAOYSA-N 324.381 1.765 5 1 DDBF CNC1=NC(=O)[C@H]([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)O1 28770390 FAEPPNINLLYTNE-JQWIXIFHSA-N 302.290 1.029 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2ccc(C(=N)N)cc2[nH]1 587268044 VZOTZGWCANVULP-MRVPVSSYSA-N 313.321 1.869 5 1 DDBF C[C@@H]1C[N+]2(CCN([P@@]3(=O)NCCCO3)CC2)C[C@@H](C)O1 169349508 SKDCRDOXBUJLFP-VFGMZZLHSA-N 304.351 1.044 5 1 DDBF COC(=O)[C@@H]1C(C)=NC(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 169730078 KFXKXJLRYQJOPN-GHMZBOCLSA-N 307.331 1.774 5 1 DDBF NC(=O)c1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1 473083741 PKHOECQFYFBYKA-UHFFFAOYSA-N 309.285 1.941 5 1 DDBF COC(=O)c1ccc2nc(-c3cc([N+](=O)[O-])nn3C)[nH]c2c1 587275102 ULHFRTYAMGFMKB-UHFFFAOYSA-N 301.262 1.658 5 1 DDBF NCCCN=c1ccc2c([nH]1)[nH]c(=NCCCN)c1ccccc12 1857618386 WJNRGGQXDIDZAN-UHFFFAOYSA-N 324.432 1.148 5 1 DDBF Cc1nc([N+](=O)[O-])cn1S(=O)(=O)c1ccc(Cl)cc1 43059599 IZQYXMBXCHRCIQ-UHFFFAOYSA-N 301.711 1.990 5 1 DDBF NCCC[C@@](N)(C(=O)OCc1ccc([N+](=O)[O-])cc1)C(F)F 95556827 BGPFCMVNCMUMBS-ZDUSSCGKSA-N 317.292 1.340 5 1 DDBF O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(N3CCNCC3)ccc2c1 29337655 LDLAXAIDSVRAEY-UHFFFAOYSA-N 303.278 1.461 5 1 DDBF in-vivo COc1cc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2cn1 587268662 ILBLTCCHLMIGAT-UHFFFAOYSA-N 300.278 1.882 5 1 DDBF COC[C@H]1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1 28713290 BJHIWGNEPRZKSQ-CYBMUJFWSA-N 302.334 1.568 5 1 DDBF in-vitro CCn1c(C)nc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 64469044 JKJBIFMZIHSIKU-UHFFFAOYSA-N 305.323 1.937 5 1 DDBF Nc1nc(N)c([C@@H](CCc2ccccc2)C[N+](=O)[O-])c(N)n1 299833515 PIEMQSDZGFXSJO-JTQLQIEISA-N 302.338 1.216 5 1 DDBF CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2ccccc2=O)[C@@H]1O 3784713 CXXUQLZSJMMILB-CABCVRRESA-N 316.313 1.878 5 1 DDBF O=[N+]([O-])c1cc2nc(C[C@@H]3COCCO3)[nH]c2cc1[N+](=O)[O-] 586910175 MVNHJLIWZCSIBU-SSDOTTSWSA-N 308.250 1.337 5 1 DDBF N[C@@H]1CCOC2(CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)C1 1857540809 ZDNHHGAGIBURNP-SNVBAGLBSA-N 309.322 1.300 5 1 DDBF NC(=O)c1ccc(-c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1 473084943 UWHCFQUEAGGSGN-UHFFFAOYSA-N 309.285 1.941 5 1 DDBF COC(=O)c1ccc2c(=O)c3c(O)cc(CO)cc3oc2c1O 2356721436 DZMVLCHQYDIVOB-UHFFFAOYSA-N 316.265 1.636 5 1 DDBF O=[N+]([O-])c1cccc(S(=O)(=O)n2ccc3nccnc32)c1 43080660 ZWCBPIZRCZUJFX-UHFFFAOYSA-N 304.287 1.577 5 1 DDBF O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nnc(S)s1 28525573 JMDNMFJKCYVFSL-UHFFFAOYSA-N 318.361 1.536 5 1 DDBF Nc1ncc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1[N+](=O)[O-] 587268478 ZTMWVZJDBRWUJU-LLVKDONJSA-N 313.277 1.839 5 1 DDBF CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCC2=O)[C@@H]1O 26280650 WQVAONLPZUUERM-KGLIPLIRSA-N 306.318 1.790 5 1 DDBF CN(C)CCNC(=O)c1cccc2c(=O)c3cccnc3[nH]c12 27706881 LZFQQQXGXPFTIQ-UHFFFAOYSA-N 310.357 1.368 5 1 DDBF COC(=O)c1ccnc2[nH]c(-c3cc([N+](=O)[O-])nn3C)nc12 587275051 RGXPIJRVGIEUGI-UHFFFAOYSA-N 302.250 1.053 5 1 DDBF O=C(O)[C@H]1C(c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@@H]1C(=O)O 587970604 LFCGJXLYHURVDK-IUCAKERBSA-N 309.209 1.109 5 1 DDBF CCc1cc2[nH]c(=O)c(O)nc2c([N+](=O)[O-])c1Br 13761197 QMDXUPMQMIYWSB-UHFFFAOYSA-N 314.095 1.862 5 1 DDBF CC1(C)Oc2cc([N+](=O)[O-])c(N)cc2[C@H](N2CCCC2=O)[C@@H]1O 26278300 PIJBRNSNVTVJMN-KBPBESRZSA-N 321.333 1.372 5 1 DDBF N[C@@H](C(=O)NC1CCCCC1)[C@@H](O)c1ccc([N+](=O)[O-])cc1 40424314 AWBXQISPGBFRQY-KGLIPLIRSA-N 307.350 1.404 5 1 DDBF O=[N+]([O-])c1nccn1C[C@H](O)C[N@]1[C@H]2CCc3ccccc3[C@@H]21 1857536635 OIIUJWNOPYVMGL-VFSPDHHESA-N 314.345 1.524 5 1 DDBF CC(C)(CO)[C@@H](O)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 586901112 PFBQUOQASLDUMJ-JTQLQIEISA-N 310.266 1.431 5 1 DDBF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cccc(C(N)=O)c2[nH]1 587274263 OTKMQBCHRBXKQE-QMMMGPOBSA-N 314.305 1.570 5 1 DDBF CCCN1CCO[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O 4269504 SYNMIUSOESQORS-CYBMUJFWSA-N 321.333 1.561 5 3 DDBF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1-n1cc([N+](=O)[O-])cn1 587650717 RUKWKOBJCHJKLS-UHFFFAOYSA-N 320.330 1.974 5 1 DDBF CS(=O)(=O)c1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 103206195 HAMFDFAUINMNPS-UHFFFAOYSA-N 303.683 1.702 5 1 DDBF O=c1ccc(O)c2c3nc4ccccc4c3c3c(=O)[nH]c(=O)c3c12 169720199 PQUYMHIJHFQGOS-UHFFFAOYSA-N 316.272 1.684 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@H](C2)[N+](C)(C)CC[C@@]341 101158189 MLIBORQWQWVNCO-DCVCJNGCSA-N 314.405 1.646 5 1 DDBF C[C@H](c1nc2c(S)nc(S)nc2[nH]1)n1cc([N+](=O)[O-])cn1 587276822 NOTPIOYMIBQZTO-SCSAIBSYSA-N 323.363 1.644 5 1 DDBF COc1ccc(/C=C/C(=O)N2CCC=CC2=O)cc1[N+](=O)[O-] 1857767319 DQXFCMKFUVUKFR-SOFGYWHQSA-N 302.286 1.932 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@H](C2)[N+](C)([O-])CC[C@@]341 100053074 BDLSDHWCOJPHIE-HOHNRNBJSA-N 315.369 1.514 5 1 DDBF endogenous,world CCCCOc1ccc(/C=C2\NC(=O)NC2=O)cc1[N+](=O)[O-] 66259555 YXHLZNGVHAELAK-YFHOEESVSA-N 305.290 1.954 5 1 DDBF CC(=O)CCN1C[C@H]2CN(Cc3ccc([N+](=O)[O-])o3)C[C@H]2C1 1857756817 GHUCYIDAVZUGHJ-BETUJISGSA-N 307.350 1.531 5 1 DDBF Cc1cc([N+](=O)[O-])ccc1C(=O)OC[C@@H](O)CNC(C)(C)C 25972038 UFDVHWZYCKEZLH-LBPRGKRZSA-N 310.350 1.809 5 1 DDBF COCCOc1ccc(-c2nc3ncc[nH]c-3n2)cc1[N+](=O)[O-] 587264160 BOQOXGVGJQEWQV-UHFFFAOYSA-N 315.289 1.905 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587267820 RNEXOUKRHGLVDH-RXMQYKEDSA-N 322.716 1.393 5 1 DDBF C[S@](=O)c1cc(=O)n2c3cc(O)ccc3c3c(O)cnc1c32 13335373 CLXJXUMJTHVKDG-JOCHJYFZSA-N 314.322 1.587 5 1 DDBF biogenic C[C@H]1S[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@H]1O 36351275 RHBPTCMSKRVGLF-JJDXKYNWSA-N 317.388 1.231 5 1 DDBF CNc1c(C(=O)OC)c2nc3c(CO)cccc3oc-2cc1=O 13397168 WHMZRHSVZZBDJP-UHFFFAOYSA-N 314.297 1.613 5 1 DDBF biogenic C[C@@H](c1nc2ccc(C(N)=O)cc2[nH]1)n1cc([N+](=O)[O-])cn1 587277215 QSASHCAQNNMLNG-ZETCQYMHSA-N 300.278 1.376 5 1 DDBF O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2c(O)ncnc2[nH]1 587269043 IIDFMJUMPNWNIZ-UHFFFAOYSA-N 315.245 1.358 5 1 DDBF CN(C)S(=O)(=O)CCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 586931395 BOHGFQJHBGLCOP-UHFFFAOYSA-N 316.314 1.044 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2ccc([C@H](N)N=O)cc2[nH]1 587274579 QDRSZBJCVVOCPC-CYBMUJFWSA-N 315.293 1.748 5 1 DDBF O=[N+]([O-])c1cccc(-n2cc(-c3nc4cncnc4[nH]3)nn2)c1 587270328 VNIATQSWMSKVKN-UHFFFAOYSA-N 308.261 1.509 5 1 DDBF O=[N+]([O-])c1cccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586966234 BSEPZYFIYGKBAO-UHFFFAOYSA-N 319.302 1.965 5 1 DDBF CCn1c(SC)nc2nc3c(C)cc(C)cc3[n+]([O-])c2c1=O 101155481 FJWYZCLLIOOLJB-UHFFFAOYSA-N 316.386 1.937 5 1 DDBF CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@+]([O-])(C[C@H]2O)[C@H]3C1)OCO5 299815763 WEAASUAQILEOOI-KCJPUCIUSA-N 317.341 1.199 5 1 DDBF Nc1c(-c2cccc(O)c2)cc(C[C@H](N)C(=O)O)cc1[N+](=O)[O-] 1857755270 XVIQYSQZSSVPPQ-LBPRGKRZSA-N 317.301 1.504 5 1 DDBF Nc1cc(C(=O)O)ccc1Cc1nc2cncc([N+](=O)[O-])c2[nH]1 587249303 GCMGTAMSNAXFFF-UHFFFAOYSA-N 313.273 1.737 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(N)ncc3[nH]2)[C@H]1C[N+](=O)[O-] 587263067 JZSMFSONXXSIAQ-VGMNWLOBSA-N 303.322 1.201 5 1 DDBF O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2c(O)nc(O)nc2n1 587556525 XLYKURJEGQDKFI-UHFFFAOYSA-N 312.241 1.575 5 1 DDBF Cn1c(=O)nc2n(-c3ccc(O)cc3)c3ccccc3nc-2c1=O 1619724 MKNALTBDBSYVSP-UHFFFAOYSA-N 320.308 1.290 5 1 DDBF NC(=O)c1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nn2)cc1 473082641 JYGUYPBUEIFENQ-UHFFFAOYSA-N 309.285 1.941 5 1 DDBF [O-][n+]1c2ccc(C3OCCO3)cc2[n+]([O-])c2ccc(O)cc21 101005745 VSOMVAGURCRXFI-UHFFFAOYSA-N 300.270 1.011 5 1 DDBF CNCc1ccc(CSCCNC(=C[N+](=O)[O-])NC)o1 2356875830 WZLBVRXZNDXPPW-UHFFFAOYSA-N 300.384 1.117 5 1 DDBF O=C(CCCCC(=O)NCc1ccc2ccccc2n1)NO 473089752 LSQMQBJWCBTWQA-UHFFFAOYSA-N 301.346 1.917 5 1 DDBF COC[C@H](O)Cn1c(C(F)(F)F)nc2cc([N+](=O)[O-])ccc21 28765651 XNOCOFZWPUNOIN-MRVPVSSYSA-N 319.239 1.971 5 1 DDBF CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O 28256944 CQEIHZMCJGGOEX-JTQLQIEISA-N 323.349 1.523 5 1 DDBF C[C@@H](c1nc2[nH]c(=N)[nH]c(Cl)c-2n1)n1cc([N+](=O)[O-])cn1 587276254 JRNGOQMTSBOHGG-BYPYZUCNSA-N 308.689 1.084 5 1 DDBF O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3ncc[nH]c-3n2)cc1 586920329 IORDBMCPBMPERQ-UHFFFAOYSA-N 319.302 1.187 5 1 DDBF CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@@H]2/C=C/[N+](=O)[O-] 1613607 PDOCTJUENKPCLN-LBSUSVDOSA-N 301.295 1.173 5 1 DDBF COc1cncc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c12 587263193 KOGCRKRJHQBQQL-UTLUCORTSA-N 318.333 1.627 5 1 DDBF Cc1ccc(S(=O)(=O)n2nnc3c([N+](=O)[O-])cccc32)cc1 1772597316 CQXZBUPBRPBBPM-UHFFFAOYSA-N 318.314 1.885 5 1 DDBF Cc1ccc2nc3ccc(N4CCN(C)CC4)nn3c(=O)c2c1 3958135 YYRKWRJDRXDEEE-UHFFFAOYSA-N 309.373 1.303 5 3 DDBF O=[N+]([O-])c1cccc(CN2[C@@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)c1 101668950 OPJXLDWSRVBHJS-LJJLULSFSA-N 310.353 1.855 5 1 DDBF C[C@H]1CC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H]1O 58559709 YGOWZTFXHHQUBR-XPTSAGLGSA-N 324.768 1.657 5 1 DDBF CNC(=O)[C@H]1C[C@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587235625 PCNUIGAIBAAZLX-RITPCOANSA-N 305.250 1.229 5 1 DDBF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587273231 GDRDVHDGOUVCPT-SSDOTTSWSA-N 317.265 1.775 5 1 DDBF O=[N+]([O-])c1ccccc1OC1CCN(c2nccnn2)CC1 199822051 MELJVOAVLZLNLL-UHFFFAOYSA-N 301.306 1.828 5 1 DDBF COc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1 84724920 WHXDMJZCMZLHDM-UHFFFAOYSA-N 306.281 1.861 5 1 DDBF COc1nccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c12 587261495 CAPMQEWMHHZKNU-LPEHRKFASA-N 318.333 1.627 5 1 DDBF Nc1ccnc2[nH]c([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)nc12 587266109 ZXAFKJLCXABBIL-VIFPVBQESA-N 314.305 1.396 5 1 DDBF Cc1nccc2[nH]c(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])nc12 587262791 HZDXESCJGRIVND-LSJOCFKGSA-N 302.334 1.927 5 1 DDBF O=[N+]([O-])C[C@H](O)c1cccc2c1S(=O)(=O)c1ccccc1O2 13779755 TUYRYAKJUCROQY-JTQLQIEISA-N 321.310 1.935 5 1 DDBF NC(=O)c1nc([N+](=O)[O-])cn1Cc1ccc(C(F)(F)F)cc1 1857578493 YJELDCWAFCZBCM-UHFFFAOYSA-N 314.223 1.957 5 1 DDBF O=[N+]([O-])c1cccc(CN2C[C@@]34C=C[C@@H](C[C@@H]3S2(=O)=O)O4)c1 15937309 HNNXXPUWRWTCGI-IHRRRGAJSA-N 322.342 1.206 5 3 DDBF CN1C(=O)CN(CCN2CCCCC2)c2ccc([N+](=O)[O-])cc21 473136757 USVPSSPESRDADK-UHFFFAOYSA-N 318.377 1.864 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cnc(Cl)[nH]c-3n2)[C@@H]1C[N+](=O)[O-] 587265310 VYGVYAKXAJGFAJ-GJMOJQLCSA-N 323.740 1.618 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3nc(Cl)c[nH]c-3n2)[C@@H]1C[N+](=O)[O-] 587266272 ZSXVWDPJMXFWQL-BWZBUEFSSA-N 323.740 1.618 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587267821 RNEXOUKRHGLVDH-YFKPBYRVSA-N 322.716 1.393 5 1 DDBF OC[C@@H](O)[C@H](O)c1nc2cc3nc4ccccc4nc3cc2[nH]1 586886943 CRJAKEWGUPQBNG-CABCVRRESA-N 310.313 1.046 5 1 DDBF Cc1cccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)c1 29485057 OQHRLSKQBKPHLL-UHFFFAOYSA-N 318.336 1.893 5 1 DDBF COc1cncc2nc([C@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c12 587273733 KZYCEONDAASUFU-MRVPVSSYSA-N 302.294 1.875 5 1 DDBF O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1C[C@@H]2CNC[C@@H](C2)C1 103257398 ITGKWSFDJKVKBW-TWRSITDPSA-N 301.346 1.676 5 1 DDBF Cc1ccc(S(=O)(=O)Cc2nc(C)n(C)c2[N+](=O)[O-])cc1 35075781 LVSLEFSNXYMVGA-UHFFFAOYSA-N 309.347 1.919 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(N)c(N)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587263874 OSTAZVCXWQAVGW-HLTSFMKQSA-N 317.349 1.388 5 1 DDBF NNc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1 98084325 VEJLSHOTLMPWOI-UHFFFAOYSA-N 311.301 1.639 5 1 DDBF Cc1ccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c2n1 587264463 SBBXJDXBKINWRV-INTQDDNPSA-N 302.334 1.927 5 1 DDBF O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3cnncc3[nH]2)cc1 586920440 KGCFHXJZTHLZCU-UHFFFAOYSA-N 319.302 1.235 5 1 DDBF Cc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 13553636 GQAIWWLWALKPID-UHFFFAOYSA-N 315.245 1.436 5 1 DDBF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(CO)cc2[nH]1 587274803 TUDPETSYDZLZNY-SECBINFHSA-N 301.306 1.964 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cnc(Cl)[nH]c-2n1 587267311 IHBHZWWLPROHGI-ZCFIWIBFSA-N 307.701 1.980 5 1 DDBF O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(F)cc1F 1857601346 GQKLEPAFRXYLBY-UHFFFAOYSA-N 306.228 1.731 5 1 DDBF O=C(O)[C@H](O)[C@@H](O)c1nc2cc3nc4ccccc4nc3cc2[nH]1 586888968 KWOYTXRCJXVKRW-ZIAGYGMSSA-N 324.296 1.138 5 1 DDBF COC(=O)c1cc2nc(-c3cc([N+](=O)[O-])nn3C)[nH]c2cn1 587275201 ZBEIAHRCFOAIQV-UHFFFAOYSA-N 302.250 1.053 5 1 DDBF C[C@@H](c1nc2cccc(C(N)=O)c2[nH]1)n1cc([N+](=O)[O-])cn1 587277467 WOGBVDLUCFXTRR-ZETCQYMHSA-N 300.278 1.376 5 1 DDBF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(C(N)=O)cc2[nH]1 587273756 LJWUAUZSERKIQV-QMMMGPOBSA-N 314.305 1.570 5 1 DDBF CS(=O)(=O)/C=C\c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 586925356 HGCHVDPBCCNNTG-IHWYPQMZSA-N 312.263 1.395 5 1 DDBF COc1cc(-c2nc3ccnc(N)c3[nH]2)c(OC)c([N+](=O)[O-])c1 587260761 CNWWKRLERSIBRY-UHFFFAOYSA-N 315.289 2.133 5 1 DDBF Nc1ncnc2[nH]c(COc3ccc([N+](=O)[O-])cc3C=O)nc12 587268784 FOCGXZBQPIPWQP-UHFFFAOYSA-N 314.261 1.235 5 1 DDBF COCCNc1ccc(-c2nc3cnncc3[nH]2)cc1[N+](=O)[O-] 587265710 QLDDTMOKDAKVLR-UHFFFAOYSA-N 314.305 1.986 5 1 DDBF N=C(N)c1ccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2c1 587273859 PLSYHWCQBIQVGO-UHFFFAOYSA-N 313.321 1.584 5 1 DDBF CCOC[C@@H]1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1 28713291 KHDNNQOGBMUXCB-AWEZNQCLSA-N 316.361 1.958 5 1 DDBF in-vitro C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(N)c(N)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587263875 OSTAZVCXWQAVGW-HRDYMLBCSA-N 317.349 1.388 5 1 DDBF NS(=O)(=O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1 28260625 VOSSEBHHIKXCAL-UHFFFAOYSA-N 319.294 1.292 5 1 DDBF COc1cc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2cn1 587262200 GCJHCQZQHDMOJX-GUBZILKMSA-N 318.333 1.627 5 1 DDBF N[C@H](Cc1ccc([N+](=O)[O-])c(-c2ccc(O)cc2)c1)C(=O)O 1857646546 CWUJKIFTEFAKLX-CYBMUJFWSA-N 302.286 1.922 5 1 DDBF O=[N+]([O-])c1cccnc1NCc1nc2cnc(Cl)[nH]c-2n1 587269148 QXZUVQLMNZDZCB-UHFFFAOYSA-N 305.685 1.873 5 1 DDBF Cc1cnc2[nH]c(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])nc2c1 587265682 XJUHPTZBTMTOHL-GARJFASQSA-N 302.334 1.927 5 1 DDBF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc([N+](=O)[O-])n(C)n1)O2 587391767 YOBQXYAXXCNECD-GFCCVEGCSA-N 302.290 1.925 5 1 DDBF Nc1nccc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c12 587158751 HMRVSORWUUHVIB-UHFFFAOYSA-N 303.253 2.166 5 1 DDBF O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3cncnc3[nH]2)cc1 586920002 CKYZGNBBOMSBGI-UHFFFAOYSA-N 319.302 1.235 5 1 DDBF CNC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 45244927 GKQNZZPRYALOPS-LLVKDONJSA-N 306.347 1.134 5 1 DDBF COc1cncc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c12 587263191 KOGCRKRJHQBQQL-KXUCPTDWSA-N 318.333 1.627 5 1 DDBF CCN(C)C(=S)SC[C@@H](O)Cn1c([N+](=O)[O-])cnc1C 1772621168 UOFUXITZFZWYQL-VIFPVBQESA-N 318.424 1.430 5 1 DDBF O=C(CCCCCCOC(=O)c1cccc2c1no[n+]2[O-])NO 473093451 UDDXJIKTWQNXPC-UHFFFAOYSA-N 323.305 1.074 5 1 DDBF N=c1[nH]cc2nc(COc3ccc([N+](=O)[O-])c(F)c3)nc-2[nH]1 587148190 DWQQHKKRBRLKIR-UHFFFAOYSA-N 304.241 1.343 5 1 DDBF COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)C[N+](=O)[O-] 169326001 BVFFJOSEVCEAJJ-NEPJUHHUSA-N 302.371 1.629 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3c(N)ccnc3[nH]2)[C@H]1C[N+](=O)[O-] 587261434 BOYFJNAMSXOTHN-VGMNWLOBSA-N 303.322 1.201 5 1 DDBF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC=CS1(=O)=O 1772658080 QMVZFEXUPOMTCD-VMPITWQZSA-N 308.315 1.684 5 1 DDBF CC(C)NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2S1 95581914 YFZMDKOTODLDLA-UHFFFAOYSA-N 301.349 1.743 5 1 DDBF CCOC(=O)c1nc2c(=O)oc3ccccc3c2n(CC)c1=O 6825112 GWQZVDDXAOBDDL-UHFFFAOYSA-N 314.297 1.700 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 587274815 MWUHSFUQRUSZCV-UHFFFAOYSA-N 305.225 1.709 5 1 DDBF O=C(NCc1nc2cc([N+](=O)[O-])cnc2[nH]1)c1cscn1 587028193 MBYQSHHKBUZHIF-UHFFFAOYSA-N 304.291 1.253 5 1 DDBF O=C(O)/C(=C/c1ccc([N+](=O)[O-])cc1)CCP(=O)(O)O 1772626947 VHKLGBUECKNTCM-VQHVLOKHSA-N 301.191 1.631 5 1 DDBF N[C@@H](C(=O)NCc1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1 84923887 QVVCMMPOMRGEAV-CABCVRRESA-N 315.329 1.272 5 1 DDBF Cc1nccc2[nH]c(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])nc12 587262789 HZDXESCJGRIVND-DVVUODLYSA-N 302.334 1.927 5 1 DDBF C[N+]1(C)[C@H]2C[C@@H](OC(=O)[C@H](O)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 103242113 ZNPMCGHXFROVLA-GTDBDLECSA-N 304.366 1.020 5 1 DDBF O=C(OCc1ccc([N+](=O)[O-])cc1)C1=CS[C@@H]2CC(=O)N12 27518499 HQSALZXYECZTSC-GFCCVEGCSA-N 306.299 1.785 5 1 DDBF O=[N+]([O-])c1ccc(-n2cc(Cn3ccc4cncnc43)nn2)cc1 1857601219 HXPVVQJARIUCAL-UHFFFAOYSA-N 321.300 1.969 5 1 DDBF C[C@H](c1nc2cc3nc(O)[nH]c3cc2[nH]1)n1cc([N+](=O)[O-])cn1 587277399 VHEHGFMTSYYVMJ-ZCFIWIBFSA-N 313.277 1.859 5 1 DDBF C[C@@H]1C[N+]2(CCN([P@]3(=O)NCCCO3)CC2)C[C@@H](C)O1 58558921 SKDCRDOXBUJLFP-IZDJOXEWSA-N 304.351 1.044 5 1 DDBF O=C(Cn1cnc2ccccc21)N[C@@H](O)c1ccc([N+](=O)[O-])o1 40859959 KFKIIAOVJGRNFB-AWEZNQCLSA-N 316.273 1.345 5 1 DDBF C[C@@H]1S[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O 253898234 RHBPTCMSKRVGLF-CZDOKNLBSA-N 317.388 1.231 5 1 DDBF O=[N+]([O-])c1cccc(-n2cc(-c3nc4cnncc4[nH]3)nn2)c1 587269750 NZUWANMHVHOABQ-UHFFFAOYSA-N 308.261 1.509 5 1 DDBF N=c1ccc(-c2ccc([N+](=O)[O-])cc2)nn1CCCC(=O)O 377805992 DDOXBUYDTIDQIV-UHFFFAOYSA-N 302.290 1.803 5 1 DDBF Cc1ccc([N+](=O)[O-])c(OCCc2nc3c(O)ncnc3[nH]2)c1 587262951 JOCCSTXPDNLIOL-UHFFFAOYSA-N 315.289 1.897 5 1 DDBF O=Cc1cccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)c1 95590201 OBUCIDFMWYJREV-LBPRGKRZSA-N 303.274 1.582 5 1 DDBF CCn1c2nc(N(C)CCO)nc(=O)c-2cc2cc(C)ccc21 28651822 DEDZEENJJCQJHG-UHFFFAOYSA-N 312.373 1.653 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2c(O)nc(S)nc2[nH]1 587268269 ZIOQZGSZPLRADA-RXMQYKEDSA-N 321.322 1.370 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3c(N)ccnc3[nH]2)[C@@H]1C[N+](=O)[O-] 587261432 BOYFJNAMSXOTHN-HRDYMLBCSA-N 303.322 1.201 5 1 DDBF O=[N+]([O-])c1ccn(CCCc2nc3ccc(CO)cc3[nH]2)n1 587273852 PJMLSTOWEGQZIV-UHFFFAOYSA-N 301.306 1.793 5 1 DDBF Cc1cccn2c(=O)c3cc(C(=O)O)c(=N)n(C(C)C)c3nc12 1857560189 ONUPHCLDXJZGON-UHFFFAOYSA-N 312.329 1.716 5 1 DDBF O=C(NCc1ccccn1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 13685590 OLVCWDUPJMIOLG-UHFFFAOYSA-N 324.296 1.970 5 1 DDBF CC(=O)CCN1C[C@H]2CN(Cc3ccc([N+](=O)[O-])o3)C[C@@H]2C1 1857756819 GHUCYIDAVZUGHJ-STQMWFEESA-N 307.350 1.531 5 1 DDBF Nc1ncc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1[N+](=O)[O-] 587267942 JHJQOWIBPXYVCM-UHFFFAOYSA-N 301.222 1.419 5 1 DDBF COc1cncc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c12 587273972 QVCAMDLGLLKZFV-UHFFFAOYSA-N 302.294 1.704 5 1 DDBF O=C(c1cc([N+](=O)[O-])c2cccnc2c1O)N1CCOCC1 1857759587 MLFMGRMGBALMCE-UHFFFAOYSA-N 303.274 1.321 5 1 DDBF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(C(N)=O)cc2[nH]1 587273755 LJWUAUZSERKIQV-MRVPVSSYSA-N 314.305 1.570 5 1 DDBF C[N+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 14610133 AMAPEXTUMXQULJ-SJJOOPTKSA-N 301.342 1.211 5 1 DDBF endogenous,in-man CNC1=NC(=O)[C@H]([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)O1 28770395 FAEPPNINLLYTNE-PWSUYJOCSA-N 302.290 1.029 5 1 DDBF CCOC(=O)c1c(O)[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2c1=O 13895908 MUGSGTZIFGCVEV-UHFFFAOYSA-N 323.217 1.227 5 1 DDBF Cc1nc(NC[C@@H]2CCCO2)nc(-n2ccnc2C)c1[N+](=O)[O-] 28821498 SFRSLHLVANFTHO-NSHDSACASA-N 318.337 1.778 5 1 DDBF Nc1cc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2cc1N 587272915 DRMWZYHFPDZSMT-UHFFFAOYSA-N 301.310 1.465 5 1 DDBF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587970603 LFCGJXLYHURVDK-AYMMMOKOSA-N 309.209 1.109 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@]341 169313461 MLIBORQWQWVNCO-GMYLRJOYSA-N 314.405 1.646 5 1 DDBF C[C@@H](c1nc2c(O)nc(S)nc2[nH]1)n1cc([N+](=O)[O-])cn1 587277330 SZYWJUUEPHFJTJ-BYPYZUCNSA-N 307.295 1.061 5 1 DDBF COc1cc(-c2nc3ncc[nH]c-3n2)c(OC)c([N+](=O)[O-])c1 587260854 JBHKLYDILOXCFI-UHFFFAOYSA-N 301.262 1.897 5 1 DDBF Cn1c(-c2nnc(N)s2)nc(Br)c1[N+](=O)[O-] 100914537 PWXSVFBECRGKDB-UHFFFAOYSA-N 305.117 1.192 5 1 DDBF O=[N+]([O-])c1ccc(Cc2nc3cncnc3[nH]2)c([N+](=O)[O-])c1 587264389 MUQFYEPMNHGLMI-UHFFFAOYSA-N 300.234 1.760 5 1 DDBF CCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCC 38791426 VHRPZARDSAYZNS-GFCCVEGCSA-O 314.339 1.268 5 1 DDBF O=C(O)[C@H](O)[C@@H](O)c1nc2c3cccnc3c3ncccc3c2[nH]1 586887118 HFKRBDPKOGWBGU-ZIAGYGMSSA-N 324.296 1.138 5 1 DDBF COc1ccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c2n1 587265707 XLHGIBKYGLUEIW-KXUCPTDWSA-N 318.333 1.627 5 1 DDBF CN(C)CCNC(=O)c1cccc2c(=O)c3cnccc3[nH]c12 27703736 VFESNWCDXXMSFR-UHFFFAOYSA-N 310.357 1.368 5 1 DDBF O=C(CCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCOCC1 96935516 RHZPKSLJHSRZFA-UHFFFAOYSA-N 308.290 1.115 5 1 DDBF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc([N+](=O)[O-])nn1C)O2 587391286 UEMBQOWGKLGRCY-LBPRGKRZSA-N 302.290 1.925 5 1 DDBF Cn1cc2c(nc(N)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1 49113546 SAAANUYWBMKBFR-UHFFFAOYSA-N 310.277 1.168 5 1 DDBF COc1cc(-c2nc3cnncc3[nH]2)c(OC)c([N+](=O)[O-])c1 587261129 VMHJTBQUBDCTOZ-UHFFFAOYSA-N 301.262 1.945 5 1 DDBF Cc1nc[nH]c1Cn1ccc2c(=O)n(C)c3ccccc3c2c1=O 26993830 TYRLDDLJLMTYJB-UHFFFAOYSA-N 320.352 1.933 5 1 DDBF O=[N+]([O-])c1ccc(OCc2nc3cnnc(O)c3[nH]2)cc1F 587148135 BNFQDXVKMUHFOI-UHFFFAOYSA-N 305.225 1.685 5 1 DDBF Cc1cnc2[nH]c(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])nc2c1 587265679 XJUHPTZBTMTOHL-DCAQKATOSA-N 302.334 1.927 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2nc(Br)c[nH]c-2n1 587275119 VKDHCFMCVSJWEJ-UHFFFAOYSA-N 324.098 1.376 5 1 DDBF CCn1c2nc(NCC(C)C)nc(=O)c-2[n+]([O-])c2ccccc21 102211211 HJUUEBRWCIHECP-UHFFFAOYSA-N 313.361 1.618 5 1 DDBF O=[N+]([O-])c1cccc(CN2[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@H]([C@@H]3[C@@H]7[C@]52O)[C@H]64)c1 261149455 OPJXLDWSRVBHJS-FTBTZSRISA-N 310.353 1.855 5 1 DDBF C[C@H](c1nc2cccc(C(=O)O)c2[nH]1)n1cc([N+](=O)[O-])cn1 587275735 GDWSIDMMHLVEBO-SSDOTTSWSA-N 301.262 1.975 5 1 DDBF COc1c(Br)cc2nc(O)c(=O)[nH]c2c1[N+](=O)[O-] 13761196 CTOJJFQYXFHGLH-UHFFFAOYSA-N 316.067 1.308 5 1 DDBF Nc1nc(O)c2nc(SCc3ccccc3[N+](=O)[O-])[nH]c2n1 653861095 VJHKMBXOBQUXRH-UHFFFAOYSA-N 318.318 1.841 5 1 DDBF N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ncc[nH]c-2n1 587265995 YVEPFSBYOGWBKB-QMMMGPOBSA-N 300.278 1.161 5 1 DDBF Nc1ncc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1[N+](=O)[O-] 587267906 ICEWRWQSIHKCNW-UHFFFAOYSA-N 323.276 1.091 5 1 DDBF C[N+]1(C)[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12 2034193 LZCOQTDXKCNBEE-CTBOZYAPSA-N 318.393 1.063 5 1 DDBF CN1C[C@]2([N+](=O)[O-])CC=C(Oc3ccccc3)[C@@]([N+](=O)[O-])(C1)C2 169300325 BEASEFJNKGANKI-GJZGRUSLSA-N 319.317 1.720 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccnc(O)c3[nH]2)[C@H]1C[N+](=O)[O-] 587264831 UCBBJHHSNZJNLA-HLTSFMKQSA-N 304.306 1.324 5 1 DDBF Cc1cncc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c12 587261939 FDGHKHNLXFWVPK-LSJOCFKGSA-N 302.334 1.927 5 1 DDBF CC(C)(C)CC(=O)N[C@H](CO)COc1ccc([N+](=O)[O-])cc1 2178319978 RRSNLQGGJCORHM-LLVKDONJSA-N 310.350 1.887 5 1 DDBF CC(=O)/N=c1\sccn1C[C@H](O)c1ccc([N+](=O)[O-])cc1 169314194 JQPIYDOSMFRXCK-JOLOJFPGSA-N 307.331 1.639 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3nc(Cl)c[nH]c-3n2)[C@@H]1C[N+](=O)[O-] 587266275 ZSXVWDPJMXFWQL-GJMOJQLCSA-N 323.740 1.618 5 1 DDBF O=[N+]([O-])c1cnc2[nH]c(CSc3cccc[n+]3[O-])nc2c1 586969562 VDWBPDRBOAZYMP-UHFFFAOYSA-N 303.303 1.792 5 1 DDBF O=[N+]([O-])c1ccc(Cc2nc3cnncc3[nH]2)c([N+](=O)[O-])c1 587263846 GMXJCEKPUHRKNK-UHFFFAOYSA-N 300.234 1.760 5 1 DDBF C[N+]1(C)[C@H]2C[C@@H](OC(=O)[C@@H](O)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 103242115 ZNPMCGHXFROVLA-OHQCYIMMSA-N 304.366 1.020 5 1 DDBF CC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 72112927 YLASALOLJZLYAO-MRXNPFEDSA-N 315.353 1.599 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(CO)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587263224 KULLQHXKCJWVSW-USWWRNFRSA-N 317.345 1.716 5 1 DDBF O=[N+]([O-])c1cccc(CCc2nc3c(O)nc(O)nc3[nH]2)c1 587269343 BHESEYKVAJFDJA-UHFFFAOYSA-N 301.262 1.458 5 1 DDBF CCc1nccn1-c1cc2[nH]c(=O)c(O)nc2cc1[N+](=O)[O-] 13734388 RCKRTMMBJNXVQC-UHFFFAOYSA-N 301.262 1.285 5 1 DDBF Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cnc2ccccc21 1772592541 VYQOWSBYLIMNKC-NSHDSACASA-N 301.306 1.511 5 1 DDBF CC1=CS[C@@](O)(c2cccc([N+](=O)[O-])c2)c2noc(=O)n21 13475272 SOHAZNKQDQAEMA-LBPRGKRZSA-N 307.287 1.503 5 1 DDBF CN1CCC(CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1 13730955 SAWAJOAVUYQBDZ-UHFFFAOYSA-N 317.345 1.923 5 1 DDBF O=C(O)[C@H](O)[C@H](O)c1nc2c3cccnc3c3ncccc3c2[nH]1 586887117 HFKRBDPKOGWBGU-UONOGXRCSA-N 324.296 1.138 5 1 DDBF Nc1nc(NCCCCc2ccccc2)c([N+](=O)[O-])c(=O)[nH]1 29547966 DQSDPYPOIYKMRA-UHFFFAOYSA-N 303.322 1.695 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(N)c(N)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587263876 OSTAZVCXWQAVGW-IWSPIJDZSA-N 317.349 1.388 5 1 DDBF Cc1nnc2c(O)nc3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12 13763198 QQKXZRLNQQVLRZ-UHFFFAOYSA-N 311.261 1.385 5 1 DDBF Cc1cc([N+](=O)[O-])ccc1C(=O)OC[C@H](O)CNC(C)(C)C 25972044 UFDVHWZYCKEZLH-GFCCVEGCSA-N 310.350 1.809 5 1 DDBF Nc1ccnc2[nH]c(COc3ccc([N+](=O)[O-])cc3C=O)nc12 587270451 YIDMBBKEDZGSAA-UHFFFAOYSA-N 313.273 1.840 5 1 DDBF Cc1cc2nc(-c3cc(S(N)(=O)=O)c[nH]3)[nH]c2cc1[N+](=O)[O-] 586929090 BBTPZJOKHVDJEP-UHFFFAOYSA-N 321.318 1.422 5 1 DDBF C[C@@H]1S[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@H]1O 36351277 RHBPTCMSKRVGLF-VFZHNTCFSA-N 317.388 1.231 5 1 DDBF Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[N+](C)([O-])C[C@H]3O)c2o1 14687839 SNNBQKIGAIBNCY-WDLMNCOISA-N 321.329 1.305 5 1 DDBF O=[N+]([O-])c1nccn1C[C@H](O)CN1[C@H]2c3ccccc3CC[C@H]21 13885735 OIIUJWNOPYVMGL-XXVLCFFRSA-N 314.345 1.524 5 1 DDBF COc1ccc([N+](=O)[O-])cc1N1C[C@H](CNC(C)=O)OC1=O 40640921 BLKWKRCSEYMUIL-JTQLQIEISA-N 309.278 1.065 5 1 DDBF COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1 13154588 CLINSXWBVGSCLK-LPQAMYBRSA-N 314.297 1.915 5 1 DDBF CC(C)(Cl)C(C)(C)NC[C@H](O)Cn1ccnc1[N+](=O)[O-] 26577774 QGMKRJCXNANVBZ-VIFPVBQESA-N 304.778 1.538 5 1 DDBF COc1cc(OCc2nc3c(O)ncnc3[nH]2)ccc1[N+](=O)[O-] 587261761 ICBGFEADELKTEM-UHFFFAOYSA-N 317.261 1.554 5 1 DDBF Nc1cc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2cn1 587150000 XVCJSXLMZMORTN-UHFFFAOYSA-N 303.253 2.166 5 1 DDBF O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)NCN2CC(F)(F)F 45364292 BVRVJWYAAXVBJD-UHFFFAOYSA-N 311.241 1.213 5 1 DDBF Cc1ccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c2n1 587264462 SBBXJDXBKINWRV-DVVUODLYSA-N 302.334 1.927 5 1 DDBF CC(=O)CC(=O)c1c(O)c2c(=O)oc3ccccc3c2oc1=O 1857584303 NUIYQQLCPIINTN-UHFFFAOYSA-N 314.249 1.767 5 1 DDBF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 64527002 JADIWNVPNUHPJU-WRWGMCAJSA-N 306.274 1.412 5 1 DDBF COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@H](C2)[N+](C)([O-])CC[C@@]341 100053080 BDLSDHWCOJPHIE-JPYJPOHASA-N 315.369 1.514 5 1 DDBF endogenous,world C[C@@H]1CCCN(Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])C1 27746666 MNJTUSHZJNIGFC-SECBINFHSA-N 318.333 1.357 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2ccc(C(N)=O)cc2[nH]1 587267381 JPBLWURVBTZKJN-QMMMGPOBSA-N 314.305 1.684 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3cnc(Cl)[nH]c-3n2)[C@H]1C[N+](=O)[O-] 587265312 VYGVYAKXAJGFAJ-PRJMDXOYSA-N 323.740 1.618 5 1 DDBF NCc1cccc(CNc2ccc([N+](=O)[O-])cc2C(N)=O)c1 36387462 OHNNECRLTZNITR-UHFFFAOYSA-N 300.318 1.765 5 3 DDBF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cncc([N+](=O)[O-])c2[nH]1 587094048 IXDIERVPBTVVAQ-RXMQYKEDSA-N 317.227 1.996 5 1 DDBF N[C@H](Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O 72124967 DRCLPFURMHGQPC-SECBINFHSA-N 316.697 1.220 5 1 DDBF COc1cc([N+](=O)[O-])ccc1N1C[C@H](CNC(C)=O)OC1=O 40639558 LTKJPQLGJNINOU-JTQLQIEISA-N 309.278 1.065 5 1 DDBF OC[C@H](O)[C@H](O)c1nc2c3cccnc3c3ncccc3c2[nH]1 586893729 ZEOGQFNFRGEKQZ-BONVTDFDSA-N 310.313 1.046 5 1 DDBF Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CSC(=S)N(C)C 1772646369 BTAVQVMHJNEUGV-MRVPVSSYSA-N 304.397 1.040 5 1 DDBF Cc1nn(Cc2ccc3c(O)nc(O)nc3n2)c(C)c1[N+](=O)[O-] 587555129 OCJUNPPXTSNAQU-UHFFFAOYSA-N 316.277 1.206 5 1 DDBF C[N+](C)(C)[C@H](CCC(=O)O)OC(=O)CCCCCC(=O)O 85589987 AUWRHMAICBSXMC-NSHDSACASA-O 304.363 1.462 5 1 DDBF endogenous,in-man C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(F)cnc3[nH]2)[C@H]1C[N+](=O)[O-] 587265975 YPAICZXUNJWOAF-JEZHCXPESA-N 306.297 1.758 5 1 DDBF Cc1cc2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2cc1[N+](=O)[O-] 587970517 JGLASZHXYLCCJS-OWUUHHOZSA-N 305.246 1.278 5 1 DDBF NCCNC(=O)c1ccc(NCCN)c2cc3ccccc3nc12 27551139 IXEPFZQKTVZFCC-UHFFFAOYSA-N 323.400 1.447 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cccc(C(N)=O)c2[nH]1 587266794 ARHIUXZBZJHJEJ-QMMMGPOBSA-N 314.305 1.684 5 1 DDBF Cc1cc(=O)n2nc(COc3cccc([N+](=O)[O-])c3)sc2n1 66259013 UISRLICYJAUHRH-UHFFFAOYSA-N 318.314 1.947 5 1 DDBF CCCn1c(=N)c(C(=O)O)cc2c(=O)n3cccc(C)c3nc21 1857571045 CHNHRJUUSDMNTF-UHFFFAOYSA-N 312.329 1.545 5 1 DDBF COc1cc(OCc2nc3cnncc3[nH]2)ccc1[N+](=O)[O-] 587261976 KNHXTOXKNSUDPT-UHFFFAOYSA-N 301.262 1.849 5 1 DDBF COC(=O)c1c2nc3cc(CO)ccc3oc-2cc(=O)c1N 95583640 GDIUIESEBJVCEK-UHFFFAOYSA-N 300.270 1.154 5 1 DDBF O=[N+]([O-])c1cccnc1NCc1nc2cncc([N+](=O)[O-])c2[nH]1 587268668 ISGQFRMNLMJGSF-UHFFFAOYSA-N 315.249 1.781 5 1 DDBF COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@@]314 169313462 MLIBORQWQWVNCO-DLVLVSHXSA-N 314.405 1.646 5 1 DDBF CO/C(O)=C1/C(C)=Nc2nnnn2[C@H]1c1ccccc1[N+](=O)[O-] 621474213 WGXIFNYQHJFFCD-NIANNCQZSA-N 316.277 1.693 5 1 DDBF O=C(NCc1ccco1)[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 8829401 QURNKAMIGXLKCA-AWEZNQCLSA-N 315.285 1.997 5 3 DDBF O=C1NCCc2c1c1ccccc1n1c(=O)c3ccccc3n21 1911576295 KEXOYDSNOOKBLF-UHFFFAOYSA-N 303.321 1.991 5 1 DDBF C[C@@H]1CN(c2nnc(-c3ncc([N+](=O)[O-])n3C)s2)C[C@@H](C)N1 199346606 IANDGHDIENPYAD-HTQZYQBOSA-N 323.382 1.033 5 1 DDBF O=[N+]([O-])c1ccc(OCc2nc3c(O)nc(O)nc3[nH]2)cc1F 587149057 OUSOXOGUHLYPSL-UHFFFAOYSA-N 321.224 1.390 5 1 DDBF CN1CCN(c2nnc(-c3ccc([N+](=O)[O-])s3)s2)CC1 28523807 LJVYLHQMVQWTPX-UHFFFAOYSA-N 311.392 1.927 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587267489 LBHKEGPTFZFMNY-ZETCQYMHSA-N 317.265 1.889 5 1 DDBF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc3nc4ccccc4nc3cc2[nH]1 586888962 KWOYTXRCJXVKRW-KGLIPLIRSA-N 324.296 1.138 5 1 DDBF COc1nc([N+](=O)[O-])cn1C[C@H](O)c1ccc([N+](=O)[O-])cc1 66112195 NSNGSDYVGWOUJZ-JTQLQIEISA-N 308.250 1.442 5 1 DDBF Nc1ncc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1[N+](=O)[O-] 587267582 AHJXSJPWTIMLIP-UHFFFAOYSA-N 313.273 1.887 5 1 DDBF N[C@H](Cc1cc(-c2cccc(O)c2)cc([N+](=O)[O-])c1)C(=O)O 1857753453 HNBGAPHPPYQTNK-CQSZACIVSA-N 302.286 1.922 5 1 DDBF O=[n+]1c2ccc(C3OCCO3)cc2n(O)c2ccc(O)cc21 377768137 VFPOOMCRSSZJFC-UHFFFAOYSA-O 301.278 1.697 5 1 DDBF CC(=O)CCNC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] 26976444 HNTXEEJYGFCEPA-UHFFFAOYSA-N 322.277 1.032 5 1 DDBF C[N+](C)=c1ccc2nc3ccc(N4CCNCC4)cc3oc-2c1 28643180 YYUNHRULNNZKGL-UHFFFAOYSA-N 309.393 1.374 5 1 DDBF NC(=O)c1cc([N+](=O)[O-])c(Cl)cc1NCc1cncnc1 95920637 LHAHDJVJZXCZNC-UHFFFAOYSA-N 307.697 1.749 5 1 DDBF in-vitro Cc1[nH]c2c(C(=O)O)cccc2c1Cn1cnc([N+](=O)[O-])n1 587638005 JUIVRLLRFGKCBR-UHFFFAOYSA-N 301.262 1.723 5 1 DDBF CC[C@H](C)[C@@](O)(C(=O)OC[C@H]1CC[N+]2([O-])CCC[C@H]12)[C@H](C)O 238758917 IOELOYWUEMCABZ-VVODIQHNSA-N 315.410 1.185 5 1 DDBF Cc1nccc2[nH]c(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])nc12 587262793 HZDXESCJGRIVND-MIMYLULJSA-N 302.334 1.927 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2ccc(C(=O)O)cc2[nH]1 587275000 ZBYVKMWDNBJDJU-UHFFFAOYSA-N 301.262 1.723 5 1 DDBF C[N+](C)([BH2-]C#N)CCCCCCCCCC[N+](C)(C)[BH2-]C#N 195328192 QYVRJXDQEJIMLP-UHFFFAOYSA-N 306.116 1.390 5 1 DDBF O=C1CSC[C@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)N1 587042912 NLZJPFQTSBJEAU-SSDOTTSWSA-N 323.290 1.283 5 1 DDBF CCNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)N1 29309244 YIPKXUBXEYCUBH-OAHLLOKOSA-N 318.333 1.447 5 1 DDBF C[N+](C)([O-])CCNc1ccc2nnn3c4ccccc4c(=O)c1c23 101321770 DRRKWTDLCSUFQB-UHFFFAOYSA-N 323.356 1.820 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2cc3c(cc2[nH]1)OCCO3 587273605 DWQKRITUZWDMJZ-UHFFFAOYSA-N 301.262 1.643 5 1 DDBF O=C(O)C(=O)CC(=O)c1ccc2c(c1)[nH]c(=O)c1ccccc12 28645788 MEYJNJQWKBYQOS-UHFFFAOYSA-N 309.277 1.908 5 1 DDBF C[N+](C)(C)[C@H](CCC(=O)O)OC(=O)/C=C/CCCCC(=O)O 96094873 XRUHWUXLQZMBGC-CRALRDPISA-O 316.374 1.628 5 1 DDBF in-vitro COc1cc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2cn1 587262203 GCJHCQZQHDMOJX-UTLUCORTSA-N 318.333 1.627 5 1 DDBF C[N+]1(C)[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12 104368919 LZCOQTDXKCNBEE-FAZLRTIUSA-N 318.393 1.063 5 1 DDBF Cn1c(=O)nc2n(-c3ccc(F)cc3)c3ccccc3nc-2c1=O 1619719 RFTCBTJXJMOHSW-UHFFFAOYSA-N 322.299 1.723 5 1 DDBF Cc1nc(NC[C@H]2CCCO2)nc(-n2ccnc2C)c1[N+](=O)[O-] 28821499 SFRSLHLVANFTHO-LLVKDONJSA-N 318.337 1.778 5 1 DDBF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2c(Cl)ncnc2[nH]1 587277318 SQKQODSQPICAPV-LURJTMIESA-N 307.701 1.915 5 1 DDBF O=C(c1n[nH]cc1[N+](=O)[O-])n1ncc2ccc(Cl)cc2c1=O 587653419 VTLHUVPCPKXYAH-UHFFFAOYSA-N 319.664 1.370 5 1 DDBF Cc1oc(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)cc1[N+](=O)[O-] 587268999 PGEBRIHLXKTKQE-UHFFFAOYSA-N 322.302 1.687 5 1 DDBF Cn1nc([N+](=O)[O-])cc1[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962914092 RNVIKFGBJYEREJ-GXFFZTMASA-N 320.280 1.156 5 1 DDBF CN(CC(=O)O)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82089362 BQAGTGPHJXXNEZ-UHFFFAOYSA-N 321.314 1.875 5 1 DDBF Nc1ncnc2[nH]c(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12 587263863 HDQKLDRBOCJULS-UHFFFAOYSA-N 315.249 1.342 5 1 DDBF O=[N+]([O-])c1cc(-c2nc3cncnc3[nH]2)nn1CC(F)(F)F 587091446 LGBOZEJWPWSQBN-UHFFFAOYSA-N 313.199 1.687 5 1 DDBF O=[N+]([O-])c1ccn(CCCc2nc3c(O)nc(S)nc3[nH]2)n1 587274642 XNNUZVZVPLZCPI-UHFFFAOYSA-N 321.322 1.085 5 1 DDBF Cc1ccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2n1 587264465 SBBXJDXBKINWRV-MIMYLULJSA-N 302.334 1.927 5 1 DDBF N[C@@H](CCNc1ncccc1[N+](=O)[O-])C(=O)N1CCCCC1 13561252 YITLXTODFKLRMW-NSHDSACASA-N 307.354 1.132 5 1 DDBF C[C@@](O)(Cn1cnc([N+](=O)[O-])n1)c1ccc(-n2ccnc2)cc1 299862631 JZABGYOOVXFCCG-CQSZACIVSA-N 314.305 1.280 5 1 DDBF C[N+](C)(C)[C@@H](CCC(=O)O)OC(=O)/C=C/CCCCC(=O)O 96094872 XRUHWUXLQZMBGC-YPUOHESYSA-O 316.374 1.628 5 1 DDBF in-vitro O=[N+]([O-])c1cccc(CN2[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)c1 169295638 OPJXLDWSRVBHJS-RJIOYQHPSA-N 310.353 1.855 5 1 DDBF Nc1cc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c2cn1 587270325 VNALYSUHVVYVFC-UHFFFAOYSA-N 322.288 1.696 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2nc(Cl)c[nH]c-2n1 587267554 MWIJYCGLTXFWLX-ZCFIWIBFSA-N 307.701 1.980 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2c(S)nc(S)nc2[nH]1 587274638 RDEKAUSVXHONSB-UHFFFAOYSA-N 323.363 1.392 5 1 DDBF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc([N+](=O)[O-])n(C)n1)O2 587391768 YOBQXYAXXCNECD-LBPRGKRZSA-N 302.290 1.925 5 1 DDBF O=[N+]([O-])c1ccc([C@@H](Nc2ncccn2)P(=O)(O)O)cc1 1857775046 OTXKJLBPKXWBJT-JTQLQIEISA-N 310.206 1.673 5 1 DDBF C[S@@](=O)c1cc(=O)n2c3cc(O)ccc3c3c(O)cnc1c32 13335372 CLXJXUMJTHVKDG-QFIPXVFZSA-N 314.322 1.587 5 1 DDBF biogenic O=C(NCc1ccc[nH]1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 13685556 IJTUQWVQOVDSGY-UHFFFAOYSA-N 312.285 1.903 5 1 DDBF O=C(O)c1ccc2oc3ccc(S(=O)(=O)O)cc3c(=O)c2c1 28258660 XVXGWSHNJMDDCT-UHFFFAOYSA-N 320.278 1.891 5 1 DDBF C[C@@H]1S[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O 26144241 RHBPTCMSKRVGLF-UHUARQJVSA-N 317.388 1.231 5 1 DDBF CCS(=O)(=O)NCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1 586944444 VWIPLFPHIPFFFB-UHFFFAOYSA-N 312.351 1.343 5 1 DDBF CNC(=O)c1ccc2oc3ccc(C(=O)NC)cc3c(=O)c2c1 169315473 QNNKPFLHVGRNBF-UHFFFAOYSA-N 310.309 1.665 5 1 DDBF O=C(O)c1nc2cc(-n3ccnc3)c([N+](=O)[O-])cc2nc1O 13553635 HSNHSINMVKFVRQ-UHFFFAOYSA-N 301.218 1.128 5 1 DDBF C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21 100524227 LZCOQTDXKCNBEE-AUZZZSLMSA-N 318.393 1.063 5 1 DDBF COC(=O)c1cc(O)cc2oc3cc(CO)cc(O)c3c(=O)c12 139121860 WFTDDFMBSKTHNX-UHFFFAOYSA-N 316.265 1.636 5 1 DDBF CC1(C)O[C@@H]2O[C@H](/C=C/[N+](=O)[O-])[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 5808696 PDOCTJUENKPCLN-QRVQJMCQSA-N 301.295 1.173 5 1 DDBF O=[N+]([O-])c1cnc2[nH]c(CNc3ncccc3[N+](=O)[O-])nc2c1 587269588 VDEZQRNHRCQJEY-UHFFFAOYSA-N 315.249 1.781 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(O)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587265855 YBEUCMMMRQIGQB-DVVUODLYSA-N 303.318 1.929 5 1 DDBF C[N@+]1([O-])CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5 257377881 AMAPEXTUMXQULJ-FJZPQPJFSA-N 301.342 1.211 5 1 DDBF endogenous,in-man C[N+]1(C)[C@H]2C[C@H](OC(=O)C(=O)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21 473235326 XEEZXIVKXCCLHC-OTDFPYDRSA-N 308.379 1.231 5 1 DDBF O=C1Cc2cc(C(=O)c3cccc([N+](=O)[O-])c3)ccc2C(=O)N1 653711552 RVIDHPWIRKHEET-UHFFFAOYSA-N 310.265 1.638 5 1 DDBF N=c1nc(-c2ccccc2)nc2n(O)c3ccccc3[n+]([O-])c1-2 6575917 DZTUCHPGJAYYEZ-UHFFFAOYSA-N 305.297 1.553 5 1 DDBF in-vivo C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(CO)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587263222 KULLQHXKCJWVSW-ADEWGFFLSA-N 317.345 1.716 5 1 DDBF C[N+]1(C)[C@H]2C[C@@H](OC(=O)[C@@H](O)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21 103242120 IEQDEQYQPBOGRZ-LIHSWJCHSA-N 310.395 1.082 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3nc(Cl)c[nH]c-3n2)[C@H]1C[N+](=O)[O-] 587266277 ZSXVWDPJMXFWQL-PRJMDXOYSA-N 323.740 1.618 5 1 DDBF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc([N+](=O)[O-])nn1C)O2 587391281 UEMBQOWGKLGRCY-GFCCVEGCSA-N 302.290 1.925 5 1 DDBF O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=[S@]2c1ccncc1 73156671 OJWWHZOKDOKVIY-LJQANCHMSA-N 309.328 1.912 5 1 DDBF O=C(Cn1cnc([N+](=O)[O-])n1)Nc1nc2cc(Cl)ccc2o1 84687723 MPDZGDLIDQRHMZ-UHFFFAOYSA-N 322.668 1.620 5 1 DDBF c1ccc2c(c1)c1nc3nonc3nc1n2CCCc1nn[nH]n1 474603450 CAPHWJMWBJQIEN-UHFFFAOYSA-N 321.304 1.267 5 1 DDBF O=[N+]([O-])c1nccn1C[C@@H](O)CN1[C@H]2c3ccccc3CC[C@H]21 13885734 OIIUJWNOPYVMGL-ZWRWATNASA-N 314.345 1.524 5 1 DDBF O=c1c2ccccc2oc2cc(OC[C@@H](O)CO)cc(O)c12 169238552 XLTRNNWGFWONSX-VIFPVBQESA-N 302.282 1.384 5 1 DDBF C[C@@H]1S[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@H]1O 58617434 RHBPTCMSKRVGLF-JYKCKQTKSA-N 317.388 1.231 5 1 DDBF COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@H](C2)[N+](C)([O-])CC[C@@]341 100053072 BDLSDHWCOJPHIE-NDYGKUFPSA-N 315.369 1.514 5 1 DDBF endogenous,world CCN1C(=O)N[C@@H]2C(=C1C)C(=O)Nc1c2cccc1[N+](=O)[O-] 66066107 HGZVFTLDYVJYTF-LBPRGKRZSA-N 302.290 1.907 5 1 DDBF CCSCCNC[C@H](O)COc1ccccc1[N+](=O)[O-] 169346434 GKGPQZXJKFNBKR-NSHDSACASA-N 300.380 1.677 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(N)ncc3[nH]2)[C@@H]1C[N+](=O)[O-] 587263066 JZSMFSONXXSIAQ-IWSPIJDZSA-N 303.322 1.201 5 1 DDBF Cc1cc(=O)n2nc(COc3ccc([N+](=O)[O-])cc3)sc2n1 7334144 ODPNALZZDLDRKI-UHFFFAOYSA-N 318.314 1.947 5 1 DDBF O=C(O)c1cc(=O)c2cc3c(=O)cc(C(=O)O)oc3cc2o1 169344942 WOGKNDGETLDNIZ-UHFFFAOYSA-N 302.194 1.296 5 1 DDBF C[C@H]1S[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O 26573094 RHBPTCMSKRVGLF-KNCYVLRWSA-N 317.388 1.231 5 1 DDBF CC1(C)Oc2c(cccc2[N+](=O)[O-])[C@@H](N2CCCC2=O)[C@@H]1O 26289774 OZLZNFLFKNUANE-OCCSQVGLSA-N 306.318 1.790 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3ccnc(O)c3[nH]2)[C@H]1C[N+](=O)[O-] 587264835 UCBBJHHSNZJNLA-VGMNWLOBSA-N 304.306 1.324 5 1 DDBF C[C@@H](c1nc2cccc(C(=O)O)c2[nH]1)n1cc([N+](=O)[O-])cn1 587275736 GDWSIDMMHLVEBO-ZETCQYMHSA-N 301.262 1.975 5 1 DDBF O=C(NCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)c1cscn1 587028121 LCMUCFBFLSTVLV-UHFFFAOYSA-N 321.293 1.997 5 1 DDBF COc1cccc2c(=O)oc3cc(CO)cc(O)c3c(=O)c12 13328000 SBMXVFLOHBSCJO-UHFFFAOYSA-N 300.266 1.513 5 1 DDBF biogenic O=Cc1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 95588915 FCUVCDKWEBNPHD-LBPRGKRZSA-N 303.274 1.582 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587274879 OEXJNZYQRWTLRB-UHFFFAOYSA-N 306.213 1.919 5 1 DDBF COc1cc2nc([C@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c2cn1 587267270 HZDHOXCGRJIMAR-QMMMGPOBSA-N 302.294 1.989 5 1 DDBF COC(=O)c1cc2nc(Cn3c([N+](=O)[O-])cnc3C)[nH]c2cn1 587274556 PZWNWSTZZZVKID-UHFFFAOYSA-N 316.277 1.206 5 1 DDBF O=[N+]([O-])c1cccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@@H]2[C@H]6[C@@H]5[C@@H]32)c1 261149457 OPJXLDWSRVBHJS-WHWCGYEVSA-N 310.353 1.855 5 1 DDBF C[N+](C)(C)[C@H](CCC(=O)O)OC(=O)CCCCCCC(=O)O 96094879 OMXXOMUNJWASGK-LBPRGKRZSA-O 318.390 1.852 5 1 DDBF in-vitro O=[N+]([O-])c1ccc(ON[N+](=O)N2CCCCC2)c([N+](=O)[O-])c1 377803796 NAZZQUKHTUQWFX-UHFFFAOYSA-N 312.262 1.481 5 1 DDBF Cn1nc2ccc([N+](=O)[O-])c(Cn3nnc4ccccc43)c2n1 1650160 BGXKBBIXBGDHDI-UHFFFAOYSA-N 309.289 1.670 5 1 DDBF C[C@H]1S[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O 26573099 RHBPTCMSKRVGLF-BMXDXVATSA-N 317.388 1.231 5 1 DDBF COc1c(O)cc2oc3cc(O)c(OC)c(O)c3c(=O)c2c1O 14438338 LYCMTRLSGDVTRF-UHFFFAOYSA-N 320.253 1.786 5 1 DDBF biogenic C[C@@H]1CC(=O)[C@H](Cc2nc3cccc(O)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587262830 IFGIYGCJMPHONJ-OPRDCNLKSA-N 303.318 1.929 5 1 DDBF O=[N+]([O-])c1cnc2[nH]c(CSc3nc(O)cc(O)n3)nc2c1 586967330 XULGQCWRZPYYNB-UHFFFAOYSA-N 320.290 1.360 5 1 DDBF O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12 13580733 WUITWLXZVHPCHU-UHFFFAOYSA-N 323.268 1.235 5 1 DDBF OC[C@@H](O)[C@H](O)c1nc2c3cccnc3c3ncccc3c2[nH]1 586893728 ZEOGQFNFRGEKQZ-BMIGLBTASA-N 310.313 1.046 5 1 DDBF C[C@H](c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc[n+]1[O-] 27524775 KBMMZAMFHUCSIK-SNVBAGLBSA-N 308.315 1.763 5 1 DDBF O=C(NCCNCCO)c1cccc2cc3ccccc3nc12 5162865 VWBPEMXYJAQGBF-UHFFFAOYSA-N 309.369 1.700 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3c(N)ccnc3[nH]2)[C@H]1C[N+](=O)[O-] 587261428 BOYFJNAMSXOTHN-HLTSFMKQSA-N 303.322 1.201 5 1 DDBF O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3nccs3)c2[nH]c1=O 27858679 PHSLAJGKHCATDI-UHFFFAOYSA-N 319.302 1.193 5 1 DDBF CN(C)CCNc1ccc2nnn3c4ccccc4c(=O)c1c23 5732905 VCUAYSCBVGFEMN-UHFFFAOYSA-N 307.357 1.807 5 1 DDBF CC(=O)/N=c1\sccn1C[C@@H](O)c1ccc([N+](=O)[O-])cc1 169314193 JQPIYDOSMFRXCK-HUTFPVNGSA-N 307.331 1.639 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 587274259 OSWPOCYUTLQTDQ-UHFFFAOYSA-N 313.277 1.606 5 1 DDBF O=C(NCc1ccncc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 13685596 IOYHQWSKAOVDSM-UHFFFAOYSA-N 324.296 1.970 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccnc(O)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587264834 UCBBJHHSNZJNLA-IWSPIJDZSA-N 304.306 1.324 5 1 DDBF Cc1cc2[nH]c(C3=C(N)C(C)(C)OC3=O)nc2cc1[N+](=O)[O-] 587255208 IOYZKPXUKCRNLW-UHFFFAOYSA-N 302.290 1.785 5 1 DDBF Nc1nc(O)c2nc(SCc3cccc([N+](=O)[O-])c3)[nH]c2n1 653915603 CEBOIGNZJHDQJV-UHFFFAOYSA-N 318.318 1.841 5 1 DDBF O=[N+]([O-])c1cccnc1NCc1nc2c(O)nc(S)nc2[nH]1 587268692 JGBMZCHQCNKVHJ-UHFFFAOYSA-N 319.306 1.263 5 1 DDBF COc1cc2nc(-c3cc([N+](=O)[O-])nn3C)[nH]c2cc1OC 587274266 ICWKCPXOCSUNDD-UHFFFAOYSA-N 303.278 1.889 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@]341 169313463 MLIBORQWQWVNCO-IFDPXEGKSA-N 314.405 1.646 5 1 DDBF CC(=O)NC1COP(=O)(Oc2ccc([N+](=O)[O-])cc2)OC1 29323357 RNJBQFXJWNZBOL-UHFFFAOYSA-N 316.206 1.633 5 1 DDBF CC(=O)Oc1ccccc1C(=O)OCc1cnc([N+](=O)[O-])n1C 28256788 YJYFDCPXMUJMGA-UHFFFAOYSA-N 319.273 1.611 5 1 DDBF Nc1ccc2c(c1)[n+](=O)c1ccc(C3OCCO3)cc1n2O 377815001 RLEAIZJCVOCHPJ-UHFFFAOYSA-N 300.294 1.574 5 1 DDBF O=C(NCCCn1cnc([N+](=O)[O-])n1)c1ccnc(Cl)c1 299839627 STBSZGLFOMLIMJ-UHFFFAOYSA-N 310.701 1.055 5 1 DDBF O=c1c2ccccc2oc2cc(OC[C@H](O)CO)cc(O)c12 169238474 XLTRNNWGFWONSX-SECBINFHSA-N 302.282 1.384 5 1 DDBF Cc1cs/c(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1C 14944844 GQMJRENIXQIZEV-QXMHVHEDSA-N 313.360 1.593 5 1 DDBF O=[N+]([O-])c1nccn1C[C@H](O)CN1[C@@H]2CCc3ccccc3[C@H]21 145040993 OIIUJWNOPYVMGL-FCMTXFOISA-N 314.345 1.524 5 1 DDBF O=C1c2cccc([N+](=O)[O-])c2C(=O)N1n1c(O)csc1=S 169688883 AVTLFZBHHOUKCS-UHFFFAOYSA-N 323.311 1.825 5 1 DDBF COC[C@H](C)Nc1nc(C)c([N+](=O)[O-])c(-n2ccnc2C)n1 5891200 NXJVFDFZSNZMNU-QMMMGPOBSA-N 306.326 1.634 5 1 DDBF C[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(N)=O 82083447 JRPPEWFJJDZTDS-SSDOTTSWSA-N 320.330 1.322 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cccc(O)c3[nH]2)[C@H]1C[N+](=O)[O-] 587262831 IFGIYGCJMPHONJ-UTLUCORTSA-N 303.318 1.929 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cncc([N+](=O)[O-])c2[nH]1 587267487 LATGLDUFFUHTLP-ZETCQYMHSA-N 317.265 1.889 5 1 DDBF CCOC(=O)c1nc(O)c2cc3cc(OC)c(O)cc3nc2n1 26652676 CGIGZGGQRWOFED-UHFFFAOYSA-N 315.285 1.775 5 1 DDBF O=C(NCc1nc2cncc([N+](=O)[O-])c2[nH]1)c1cscn1 587028823 ZCVMIVIAOXDTRL-UHFFFAOYSA-N 304.291 1.253 5 1 DDBF N=c1[nH]c2nc(CCCn3ccc([N+](=O)[O-])n3)nc-2c(Cl)[nH]1 587273071 HLKDQQNBDFEKBS-UHFFFAOYSA-N 322.716 1.108 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cc(N)c(N)cc2[nH]1 587266826 BDNSKVLJOSPZDM-SSDOTTSWSA-N 301.310 1.750 5 1 DDBF O=C1N=c2ccc([N+](=O)[O-])cc2=C1c1[nH]c2ccccc2c1O 169722497 WJQHAKDWPOMFOO-UHFFFAOYSA-N 307.265 1.141 5 1 DDBF Nc1ncnc2[nH]c(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)nc12 587270187 RSPJZFQTRPNMNW-UHFFFAOYSA-N 323.276 1.091 5 1 DDBF O=[N+]([O-])c1cc(-c2nc3cnncc3[nH]2)nn1CC(F)(F)F 587091073 AFWULTIJRCZCGF-UHFFFAOYSA-N 313.199 1.687 5 1 DDBF CC[C@@H](C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1 13743359 FWZMAZYRTWFAAA-MRVPVSSYSA-N 318.333 1.281 5 1 DDBF COc1nn(CCOCCN(C)C)c2ccc([N+](=O)[O-])cc12 40939831 VACYULGTAAVLDV-UHFFFAOYSA-N 308.338 1.531 5 1 DDBF Nc1ncc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1[N+](=O)[O-] 587267868 HLIGOWDJYWYOGK-UHFFFAOYSA-N 311.261 1.697 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccnc(N)c3[nH]2)[C@H]1C[N+](=O)[O-] 587263972 PTALMCYOKYEPQB-HLTSFMKQSA-N 303.322 1.201 5 1 DDBF COC[C@@H]1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1 28713289 BJHIWGNEPRZKSQ-ZDUSSCGKSA-N 302.334 1.568 5 1 DDBF in-vitro O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2ccnc(O)c2[nH]1 587269057 JCVAZEGQGNVKOG-UHFFFAOYSA-N 314.257 1.963 5 1 DDBF CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2c(N)ncnc2[nH]1 587267809 GDYKNXBTPXQLOT-UHFFFAOYSA-N 302.298 1.212 5 1 DDBF COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31[C@@H](O)C[N@+](C)([O-])C2 1857592714 BQNQKXPMIBIREM-TUEPYVCHSA-N 321.373 1.058 5 1 DDBF CN(C)C(=O)c1ccc2nc(-c3cc([N+](=O)[O-])nn3C)[nH]c2c1 587275111 UTHNOHYMIXJGHD-UHFFFAOYSA-N 314.305 1.573 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587274850 NXLRXOYFYCBJJW-UHFFFAOYSA-N 314.261 1.203 5 1 DDBF CCOC(=O)c1nc(O)c2cc3cc4c(cc3nc2n1)OCO4 26645305 BYZBPNUEDURGTG-UHFFFAOYSA-N 313.269 1.789 5 1 DDBF Cc1cc(=O)c2c(cc(O)c3c4c(O)cccc4c(=O)c32)c1=O 20082 ISHOMJGAOPXCEF-UHFFFAOYSA-N 306.273 1.822 5 1 DDBF biogenic N=c1[nH]cc2nc(COc3ccc([N+](=O)[O-])cc3C=O)nc-2[nH]1 587269448 NSWOBRUHQUFUGW-UHFFFAOYSA-N 314.261 1.017 5 1 DDBF COc1cc(OCc2nc3cc(N)ncc3[nH]2)ccc1[N+](=O)[O-] 587262697 ZMHKRWUULVHGST-UHFFFAOYSA-N 315.289 2.036 5 1 DDBF COc1c(O)cc2oc3c(OC)c(O)cc(O)c3c(=O)c2c1O 95486209 LKGCCRQDSNMXSX-UHFFFAOYSA-N 320.253 1.786 5 1 DDBF biogenic,in-vitro C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587272996 CKPNBJDOCHCUOU-SSDOTTSWSA-N 317.265 1.775 5 1 DDBF CN1CCc2cn(C)nc2[C@]1(C)c1ccc(O)c([N+](=O)[O-])c1 963956292 VMZNTWAFDQBXGR-HNNXBMFYSA-N 302.334 1.785 5 1 DDBF COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CCP(=O)(O)O 1772598466 IPKLQKVMHMQXPG-CSKARUKUSA-N 315.218 1.719 5 1 DDBF CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CCC[C@@H]12)C(C)C 136855063 JOPJYQKWCBEYGN-NOCHINKJSA-N 313.394 1.369 5 1 DDBF C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CCCCCC(=O)O 263614588 NTBUXPPQHCFLOM-NSHDSACASA-O 304.363 1.114 5 1 DDBF in-vitro CN(C)c1ccc(-c2nc(SCC(=O)O)n[nH]2)c([N+](=O)[O-])c1 205450438 GVWIIHVTUWPBMV-UHFFFAOYSA-N 323.334 1.623 5 1 DDBF CSc1nc2n(C)c3ccc(Cl)cc3[n+]([O-])c-2c(=O)n1 101161627 JXUPYJWGKUOVRL-UHFFFAOYSA-N 308.750 1.442 5 1 DDBF Cc1ccnc2[nH]c(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])nc12 587265736 XNHJVNFBIBVGRQ-GARJFASQSA-N 302.334 1.927 5 1 DDBF C[N@+]1([O-])CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5 257377883 AMAPEXTUMXQULJ-MVSVMAFDSA-N 301.342 1.211 5 1 DDBF endogenous,in-man COc1cc(OCc2nc3cnnc(O)c3[nH]2)ccc1[N+](=O)[O-] 587263163 NPLPQMZDTRHJOT-UHFFFAOYSA-N 317.261 1.554 5 1 DDBF Cc1ccnc2[nH]c(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])nc12 587265739 XNHJVNFBIBVGRQ-OUAUKWLOSA-N 302.334 1.927 5 1 DDBF C[C@H]1Cn2c(=O)[nH]c3cc([N+](=O)[O-])cc(c32)CN1CC1CC1 6495320 SIUKSGPRWJQEGA-VIFPVBQESA-N 302.334 1.852 5 1 DDBF COC(=O)c1ccnc2[nH]c([C@@H](C)n3cc([N+](=O)[O-])cn3)nc12 587275697 FXNHXKFBBYKJED-SSDOTTSWSA-N 316.277 1.459 5 1 DDBF CCN1CCC[C@H]1CNC(=O)c1cc([N+](=O)[O-])cc(O)c1OC 64453451 YFBWUDLPVMDGDF-JTQLQIEISA-N 323.349 1.523 5 1 DDBF O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 101164275 KPZMNMSYEODCQH-KKOKHZNYSA-N 322.704 1.915 5 1 DDBF C[C@H]1S[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O 26144260 RHBPTCMSKRVGLF-OVBJLEGISA-N 317.388 1.231 5 1 DDBF COc1cc(NCc2cccnc2)c(C(N)=O)cc1[N+](=O)[O-] 95921308 FWSRAPWAIHFJQW-UHFFFAOYSA-N 302.290 1.709 5 1 DDBF in-vitro CC1(C)Oc2cc([N+](=O)[O-])c(N)c(N3CCCC3)c2C[C@@H]1O 40466196 OYKCLYUSXLPJAW-LBPRGKRZSA-N 307.350 1.852 5 1 DDBF O=c1n(-c2ccccc2)nc2c(O)nc3c([N+](=O)[O-])cccc3n12 13858400 WOXCFKPEYUJDGB-UHFFFAOYSA-N 323.268 1.647 5 1 DDBF O=c1[nH]c2cc(Br)c(Cl)c([N+](=O)[O-])c2nc1O 13743955 DQKMWWRESVLPIX-UHFFFAOYSA-N 320.486 1.953 5 1 DDBF O=C(Cn1cnc2ccccc21)N[C@H](O)c1ccc([N+](=O)[O-])o1 40859957 KFKIIAOVJGRNFB-CQSZACIVSA-N 316.273 1.345 5 1 DDBF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc([N+](=O)[O-])cnc2[nH]1 587256092 BBKBNGYVMLIUTQ-SECBINFHSA-N 321.337 1.468 5 1 DDBF Cc1nccn1-c1cc2nc(C(=O)O)c(O)nc2cc1[N+](=O)[O-] 13553637 ZNOMPVOEAIEXPK-UHFFFAOYSA-N 315.245 1.436 5 1 DDBF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587093487 FJDNXDFMZHKZSZ-YFKPBYRVSA-N 317.227 1.996 5 1 DDBF O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 29127115 KPZMNMSYEODCQH-BKUVIOGVSA-N 322.704 1.915 5 1 DDBF O=C(O)c1cc(=O)c2c(cc(O)c3c(=O)cc(C(=O)O)oc32)o1 169344926 NQBUBJJOUSFAKS-UHFFFAOYSA-N 318.193 1.001 5 1 DDBF O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 29127116 KPZMNMSYEODCQH-IWDIQUIJSA-N 322.704 1.915 5 1 DDBF COc1cc(O)c2c(=O)oc3c(O)c(OC)cc(CO)c3c2c1 14761033 DNRCSMHAWXCWNA-UHFFFAOYSA-N 318.281 1.867 5 1 DDBF biogenic O=[N+]([O-])c1c(O)oc2ccccc2/c1=N/CCN1CCOCC1 104005943 KXWKLXATBLSXPR-SSZFMOIBSA-N 319.317 1.280 5 1 DDBF CN1CCN(c2nc3n(C)c4ccccc4cc-3c(=O)n2)CC1 28651841 IUMYKKISXGVWOH-UHFFFAOYSA-N 309.373 1.185 5 1 DDBF O=[N+]([O-])c1nccn1C[C@H](O)CN1[C@H]2CCc3ccccc3[C@@H]21 253634795 OIIUJWNOPYVMGL-FYJDTYRHSA-N 314.345 1.524 5 1 DDBF CC1(C)Oc2cc(N)c([N+](=O)[O-])cc2[C@H](N2CCCC2=O)[C@@H]1O 26281134 GILXEAWMFPDSIC-KBPBESRZSA-N 321.333 1.372 5 1 DDBF Nc1nc(N)c([C@H](CCc2ccccc2)C[N+](=O)[O-])c(N)n1 299833516 PIEMQSDZGFXSJO-SNVBAGLBSA-N 302.338 1.216 5 1 DDBF C[C@H]1CCCN(Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])C1 27746675 MNJTUSHZJNIGFC-VIFPVBQESA-N 318.333 1.357 5 1 DDBF O=[N+]([O-])c1nccn1C[C@H](O)C[N@]1[C@H]2CCc3ccccc3[C@H]21 1857536633 OIIUJWNOPYVMGL-JLMZAJLHSA-N 314.345 1.524 5 1 DDBF COC(=O)CNC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82084977 PUSGADYHUYBVOA-UHFFFAOYSA-N 321.314 1.621 5 1 DDBF O=C(O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1 3913733 MXGSPDRIGSPTDJ-UHFFFAOYSA-N 309.322 1.427 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2cncc([N+](=O)[O-])c2[nH]1 587274178 NUJDQROJDBEEHS-UHFFFAOYSA-N 303.238 1.328 5 1 DDBF C[C@@H](c1nc2cc3nc(O)[nH]c3cc2[nH]1)n1cc([N+](=O)[O-])cn1 587277398 VHEHGFMTSYYVMJ-LURJTMIESA-N 313.277 1.859 5 1 DDBF COc1nn(CCN2CCOCC2)c2ccc([N+](=O)[O-])cc12 45348771 MBEVHAFKFYXBSP-UHFFFAOYSA-N 306.322 1.285 5 1 DDBF CC[C@H](C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1 13743360 FWZMAZYRTWFAAA-QMMMGPOBSA-N 318.333 1.281 5 1 DDBF O=[N+]([O-])c1ccc(F)cc1OCc1nc2cnnc(O)c2[nH]1 587158334 COHJEFYMLDPFBU-UHFFFAOYSA-N 305.225 1.685 5 1 DDBF CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 169719473 LUYGIPQHJVCUDA-VXGBXAGGSA-N 305.290 1.999 5 1 DDBF O=c1cc(N2CCO[C@@H](CO)C2)nc2c3ccccc3ccn12 28117684 BHEKOTBPXRJRSP-CYBMUJFWSA-N 311.341 1.045 5 1 DDBF O=C(OCc1ccc([N+](=O)[O-])cc1)C1=CS[C@H]2CC(=O)N12 18165 HQSALZXYECZTSC-LBPRGKRZSA-N 306.299 1.785 5 1 DDBF COC(=O)c1cc(=O)c(O)c2oc3cc(N(C)C)ccc3nc1-2 34064899 OCGCKCMLKFDIRO-UHFFFAOYSA-N 314.297 1.851 5 1 DDBF O=C(O)CNC(=O)CCCC(=O)OCc1ccc([N+](=O)[O-])cc1 87528637 FZUOVOYKVXSJJG-UHFFFAOYSA-N 324.289 1.009 5 1 DDBF in-vitro CN(C)C[C@H](CSCCO)C(=O)c1ccc([N+](=O)[O-])cc1 40876256 DLENKCAIDZLVEH-GFCCVEGCSA-N 312.391 1.681 5 1 DDBF Cn1nc([N+](=O)[O-])cc1-c1nc2c(S)nc(S)nc2[nH]1 587275196 YVRSMBNDIDKKTF-UHFFFAOYSA-N 309.336 1.239 5 1 DDBF O=[N+]([O-])c1nccn1C[C@H](O)C[N@@]1[C@H]2c3ccccc3CC[C@H]21 1857536634 OIIUJWNOPYVMGL-OUFKLWKOSA-N 314.345 1.524 5 1 DDBF Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)cc1 1619712 CMWYEHWVMFIHLR-UHFFFAOYSA-N 318.336 1.893 5 1 DDBF O=[N+]([O-])c1ccn(CCCc2nc3cncc([N+](=O)[O-])c3[nH]2)n1 587274717 ZSVWFFGJDVDCGG-UHFFFAOYSA-N 317.265 1.604 5 1 DDBF Cc1nc(NC2CCOCC2)nc(-n2ccnc2C)c1[N+](=O)[O-] 28821468 KKGMAJGKGNUDQP-UHFFFAOYSA-N 318.337 1.778 5 1 DDBF C=C=C(C(=O)OC)[S@](=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5813110 DCOLBCFJIUBFBA-OAQYLSRUSA-N 312.259 1.452 5 1 DDBF O=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O)c1ccccc1 653850830 PAXKDHLVRGPDFL-UHFFFAOYSA-N 310.265 1.904 5 1 DDBF NC(=O)N1CCC(n2c(=O)cnc3cnc4ccccc4c32)CC1 1772612652 AFUJIHBSJZYZAP-UHFFFAOYSA-N 323.356 1.660 5 1 DDBF CC1(C)Oc2cc([N+](=O)[O-])ccc2[C@H](N2CCCC2=O)[C@@H]1O 26292397 VGRHXYRYQCVELV-KBPBESRZSA-N 306.318 1.790 5 1 DDBF C[C@H]1C[N+]2(CCN([P@]3(=O)NCCCO3)CC2)C[C@@H](C)O1 102103438 SKDCRDOXBUJLFP-RDXCRGQUSA-N 304.351 1.044 5 1 DDBF O=C1CN(CCN2CCCCC2)c2ccc([N+](=O)[O-])cc2N1 473135300 HFLQDCFIQHXXRK-UHFFFAOYSA-N 304.350 1.839 5 1 DDBF CNC1=C([N+](=O)[O-])[C@@H](c2ccccc2Cl)N=C2N=CNN21 1911574588 GRRAAOWCOYSHON-SECBINFHSA-N 306.713 1.264 5 1 DDBF Nc1nc(O)c2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2n1 587139052 CYFWKLXRSBPXHQ-UHFFFAOYSA-N 324.659 2.008 5 1 DDBF COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H](C2)[N@@+](C)([O-])CC[C@]314 257384246 BDLSDHWCOJPHIE-JEPMLHIKSA-N 315.369 1.514 5 1 DDBF endogenous,world O=[N+]([O-])c1ccc(CNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1 150550703 NUSRCXOMPFCYCG-UHFFFAOYSA-N 313.273 1.022 5 1 DDBF O=c1c2nc([N+](=O)[O-])cn2cc(-c2ccccc2)n1CCO 1857598838 SRVORQYVVJUWAF-UHFFFAOYSA-N 300.274 1.064 5 1 DDBF O=[N+]([O-])c1cccnc1NCc1nc2nc(Cl)c[nH]c-2n1 587268660 IISRHDYBPMIZGW-UHFFFAOYSA-N 305.685 1.873 5 1 DDBF N=c1cc[nH]cc1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587249137 HPTQOLAPGKIJQJ-UHFFFAOYSA-N 300.234 1.854 5 1 DDBF OCCNc1nc2c(-c3nc[nH]n3)cccc2c2cnccc12 73157697 PKEFFRGRYXIQIF-UHFFFAOYSA-N 306.329 1.972 5 1 DDBF Cn1cnc(CS(=O)(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-] 35075780 ZTFLTBYZJNRQIW-UHFFFAOYSA-N 315.738 1.956 5 1 DDBF CC1(C)OC(=O)C(c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)=C1N 587255847 ZPDJQNBLHLRNKP-UHFFFAOYSA-N 306.253 1.615 5 1 DDBF O=C(c1cc([N+](=O)[O-])c[nH]1)n1ncc2ccc(Cl)cc2c1=O 587652855 LDLKVFJOVOOUJV-UHFFFAOYSA-N 318.676 1.975 5 1 DDBF Nc1nc(-c2ccccc2)nc2c1n(O)c1ccccc1[n+]2=O 377836314 ZDPAXAMCVSZWPG-UHFFFAOYSA-N 306.305 1.986 5 1 DDBF Nc1nc(-n2ncc3ccc(Cl)cc3c2=O)ncc1[N+](=O)[O-] 587653538 XZCSMRFJRQSKIQ-UHFFFAOYSA-N 318.680 1.320 5 1 DDBF CN(CCO)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82085668 MOTBQWFCDBQYEM-UHFFFAOYSA-N 307.331 1.783 5 1 DDBF COc1ccc2nc([C@@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c2n1 587267544 MSCOFWXSYBAWEG-MRVPVSSYSA-N 302.294 1.989 5 1 DDBF Cc1ncc([N+](=O)[O-])n1CCn1cc(C2(O)CCCCC2)nn1 40845889 WAXODYKDYYDGRO-UHFFFAOYSA-N 320.353 1.543 5 1 DDBF COc1cc(OCc2nc3ncc[nH]c-3n2)ccc1[N+](=O)[O-] 587261673 FPPZNJPQEVVCAX-UHFFFAOYSA-N 301.262 1.800 5 1 DDBF Cc1cc(=O)n2[nH]c(SCc3cccc([N+](=O)[O-])c3)nc2n1 1857606885 XZGHBUBWVBSIGX-UHFFFAOYSA-N 317.330 1.927 5 1 DDBF Cn1c(=O)c2c(c3cc([N+](=O)[O-])ccc31)O[C@@H](C(C)(C)O)C2 28253712 XMZGXJCFVCWZHQ-GFCCVEGCSA-N 304.302 1.521 5 1 DDBF CC(C)(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 72112469 RVIJXNKAJYKMCS-MRXNPFEDSA-N 315.353 1.741 5 1 DDBF O=[N+]([O-])c1ccc(Cc2nc3c(O)ncnc3[nH]2)c([N+](=O)[O-])c1 587263493 AMPPHVFXLQUAGO-UHFFFAOYSA-N 316.233 1.466 5 1 DDBF Nc1cc(C(=O)O)ccc1Cc1nc2cc([N+](=O)[O-])cnc2[nH]1 587249900 PQMXGPOVTMYKTB-UHFFFAOYSA-N 313.273 1.737 5 1 DDBF CCCN1CCO[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O 4269506 SYNMIUSOESQORS-ZDUSSCGKSA-N 321.333 1.561 5 3 DDBF CCN1C(=O)N[C@H]2C(=C1C)C(=O)Nc1c2cccc1[N+](=O)[O-] 66066106 HGZVFTLDYVJYTF-GFCCVEGCSA-N 302.290 1.907 5 1 DDBF NS(=O)(=O)c1c[nH]c(-c2nc3c([N+](=O)[O-])cccc3[nH]2)c1 586930335 QNZVJCZRLORXSH-UHFFFAOYSA-N 307.291 1.114 5 1 DDBF CN(C)CCNC(=O)c1cccc2c(=O)c3ccncc3[nH]c12 27706899 PMBVLHRCXMSWHC-UHFFFAOYSA-N 310.357 1.368 5 1 DDBF COC(=O)c1cccc2oc3cc(CCO)cc(O)c3c(=O)c12 238785893 VBMFCOCJUDNSSN-UHFFFAOYSA-N 314.293 1.973 5 1 DDBF O=C(O)[C@@H](O)[C@@H](O)c1nc2c3cccnc3c3ncccc3c2[nH]1 586887116 HFKRBDPKOGWBGU-KGLIPLIRSA-N 324.296 1.138 5 1 DDBF COc1ccc(C(=O)[C@@H]2C(=O)C[C@H]3C[C@H]3C2=O)c([N+](=O)[O-])c1 103153737 WGUAYQGBMWUTRO-OHILOLKFSA-N 303.270 1.580 5 1 DDBF CS(=O)(=O)/C=C/c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 586925358 HGCHVDPBCCNNTG-NSCUHMNNSA-N 312.263 1.395 5 1 DDBF CCn1c2nc(SC)nc(=O)c-2[n+]([O-])c2cc(C)ccc21 102180282 WUHYVPLFTHZPHP-UHFFFAOYSA-N 302.359 1.580 5 1 DDBF COc1cc(-c2nc3cncnc3[nH]2)c(OC)c([N+](=O)[O-])c1 587260762 CZYHAMJPBHIIJB-UHFFFAOYSA-N 301.262 1.945 5 1 DDBF CCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 169719476 LUYGIPQHJVCUDA-RYUDHWBXSA-N 305.290 1.999 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cnc(Cl)[nH]c-3n2)[C@H]1C[N+](=O)[O-] 587265309 VYGVYAKXAJGFAJ-CSMHCCOUSA-N 323.740 1.618 5 1 DDBF C[N+]1([O-])CCN(c2ccc3[nH]c(=O)c4ccccc4c3n2)CC1 13524010 NDQYUPQGHMVWNT-UHFFFAOYSA-N 310.357 1.841 5 1 DDBF COc1cc(OC)c2[nH]c(-c3cc([N+](=O)[O-])nn3C)nc2c1 587274379 KDLRAXVWNNVODO-UHFFFAOYSA-N 303.278 1.889 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3ccnc(N)c3[nH]2)[C@H]1C[N+](=O)[O-] 587263976 PTALMCYOKYEPQB-VGMNWLOBSA-N 303.322 1.201 5 1 DDBF O=[N+]([O-])c1cc([N+](=O)[O-])/c(=N/c2ccc(O)cc2)c2no[nH]c1-2 169689837 OXKXEDYTKJIDBF-RAXLEYEMSA-N 317.217 1.862 5 1 DDBF O=C1c2nccnc2C(=O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 98083404 QDGILLWDPXFBGZ-UHFFFAOYSA-N 315.201 1.094 5 1 DDBF O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3cccnc3)c2[nH]c1=O 27855331 INZGYLKYWSCLAC-UHFFFAOYSA-N 313.273 1.132 5 1 DDBF CS(=O)(=O)c1cccc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c1 400226438 KHNHLQDUXZIWAL-UHFFFAOYSA-N 318.314 1.937 5 1 DDBF O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCCC2)c([N+](=O)[O-])c1 82149142 RCCDWVNIZPLVRF-UHFFFAOYSA-N 315.307 1.678 5 1 DDBF N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2cnnc(O)c2[nH]1 587270539 MNCFDUHANPCCDI-VIFPVBQESA-N 300.278 1.209 5 1 DDBF O=[N+]([O-])c1ccc(F)cc1OCc1nc2c(O)ncnc2[nH]1 587159529 QLCFUBAVMCEWKX-UHFFFAOYSA-N 305.225 1.685 5 1 DDBF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)n1[nH][n+](=O)c2ncccc21 1772627333 HMUOCQBYFSLSLW-VMPITWQZSA-N 312.265 1.541 5 1 DDBF Nc1ncccc1Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587253413 HKADDMPWVVUUJX-UHFFFAOYSA-N 314.261 1.947 5 1 DDBF O=C1Cc2ccc(C(=O)c3cccc([N+](=O)[O-])c3)cc2C(=O)N1 653723623 QCUZBSAXEKBYQL-UHFFFAOYSA-N 310.265 1.638 5 1 DDBF O=C1N=c2ccc([N+](=O)[O-])cc2=C1c1[nH]c2ccccc2c1NO 140416557 CJJHTXLGQFLXQK-UHFFFAOYSA-N 322.280 1.236 5 1 DDBF in-vivo C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2c(O)nc(S)nc2[nH]1 587273731 KXLWBIDQINMRAO-YFKPBYRVSA-N 321.322 1.256 5 1 DDBF COC(=O)c1ccc2nc(Cn3c([N+](=O)[O-])cnc3C)[nH]c2n1 587273383 HVEDWQIULJVYQZ-UHFFFAOYSA-N 316.277 1.206 5 1 DDBF N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccnc(O)c2[nH]1 587264991 QZQACAQWIAUJAY-QMMMGPOBSA-N 315.289 1.520 5 1 DDBF N[C@H]1CCOC2(CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)C1 1857540808 ZDNHHGAGIBURNP-JTQLQIEISA-N 309.322 1.300 5 1 DDBF Cn1nc([N+](=O)[O-])cc1[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962913964 RNVIKFGBJYEREJ-GWCFXTLKSA-N 320.280 1.156 5 1 DDBF COc1ccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2n1 587265705 XLHGIBKYGLUEIW-GUBZILKMSA-N 318.333 1.627 5 1 DDBF CC(=O)Nc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1 43017057 PENOFEXKFAWIFY-UHFFFAOYSA-N 324.318 1.295 5 1 DDBF Nc1ccnc2[nH]c(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12 587266096 ZJNYVYKIQQAJEQ-UHFFFAOYSA-N 314.261 1.947 5 1 DDBF C[C@@H]1S[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O 299812764 RHBPTCMSKRVGLF-ZXEZZVQBSA-N 317.388 1.231 5 1 DDBF Cc1cncc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c12 587261938 FDGHKHNLXFWVPK-INTQDDNPSA-N 302.334 1.927 5 1 DDBF O=C(NCCNCCO)c1cccc2nc3ccccc3nc12 27895035 ZBTFOAMZHXEBGO-UHFFFAOYSA-N 310.357 1.095 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3cccc(O)c3[nH]2)[C@H]1C[N+](=O)[O-] 587262828 IFGIYGCJMPHONJ-BBBLOLIVSA-N 303.318 1.929 5 1 DDBF CCOCCOCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587778522 LMRNHFDBHCZHEW-UHFFFAOYSA-N 310.266 1.932 5 1 DDBF COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H](C2)[N@+](C)([O-])CC[C@]314 257384245 BDLSDHWCOJPHIE-GAMGJQGCSA-N 315.369 1.514 5 1 DDBF endogenous,world Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 26484806 XKAJNIFBNKKPPS-UHFFFAOYSA-N 323.286 1.918 5 1 DDBF Nc1nc(O)c2nc(CCc3cccc([N+](=O)[O-])c3)[nH]c2n1 587270843 VBIPFSXVQKZHIG-UHFFFAOYSA-N 300.278 1.334 5 1 DDBF N[C@@H](Cc1ccc([N+](=O)[O-])c(-c2ccc(O)cc2)c1)C(=O)O 1857646547 CWUJKIFTEFAKLX-ZDUSSCGKSA-N 302.286 1.922 5 1 DDBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cccc(O)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587262829 IFGIYGCJMPHONJ-KXUCPTDWSA-N 303.318 1.929 5 1 DDBF O=[N+]([O-])c1cc(-c2nnnn2-c2ccccn2)cc([N+](=O)[O-])c1 1857557148 IFRUBEPIIVMUTA-UHFFFAOYSA-N 313.233 1.541 5 1 DDBF C[C@H]1c2nnc(-c3ccc([N+](=O)[O-])cc3)nc2[C@H](C)S1(=O)=O 27556141 YRWZULBVMFLITE-YUMQZZPRSA-N 320.330 1.997 5 1 DDBF Nc1ccccc1CNC(=O)COc1ccc([N+](=O)[O-])cc1 64479800 PWOONCPZIFXEDJ-UHFFFAOYSA-N 301.302 1.872 5 1 DDBF CC(C)(C)NNc1c([N+](=O)[O-])cnn(-c2ccccc2)c1=O 5809893 BKTPFPYSXRTFDI-UHFFFAOYSA-N 303.322 1.856 5 1 DDBF CN(CC(N)=O)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82085734 XQFKRQZWEIDVQB-UHFFFAOYSA-N 320.330 1.276 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587267488 LBHKEGPTFZFMNY-SSDOTTSWSA-N 317.265 1.889 5 1 DDBF C[C@H](c1nc2ccc(C(=O)O)cc2[nH]1)n1cc([N+](=O)[O-])cn1 587275637 FFLYHJDCJSZRNE-SSDOTTSWSA-N 301.262 1.975 5 1 DDBF O=[P@@]1(N2CC[N+]3(CCc4ccccc4C3)CC2)NCCCO1 40762785 UAYGVRUESRORCN-QFIPXVFZSA-N 322.369 1.993 5 1 DDBF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(C(=N)N)cc2[nH]1 587274766 SICYRIWTJMLEIK-QMMMGPOBSA-N 313.321 1.755 5 1 DDBF O=[N+]([O-])c1cc(-c2nc3ncc[nH]c-3n2)nn1CC(F)(F)F 587091017 FOIZUNXWXITSIS-UHFFFAOYSA-N 313.199 1.639 5 1 DDBF CC1=CS[C@](O)(c2cccc([N+](=O)[O-])c2)c2noc(=O)n21 13475273 SOHAZNKQDQAEMA-GFCCVEGCSA-N 307.287 1.503 5 1 DDBF C[C@@H]1S[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O 299812763 RHBPTCMSKRVGLF-MWAPLWLCSA-N 317.388 1.231 5 1 DDBF [O-][n+]1c2ccc(Br)cc2[n+]([O-])c2ccc(O)cc21 100999425 IZJJYXYHGLLIPW-UHFFFAOYSA-N 307.103 1.728 5 1 DDBF C[N+]1(C)[C@H]2C[C@@H](OC(=O)[C@H](O)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21 103242117 IEQDEQYQPBOGRZ-GOQSKOGNSA-N 310.395 1.082 5 1 DDBF Nc1cc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)ccc1CC(=O)O 587249321 HKCPLIQRRTUENE-UHFFFAOYSA-N 313.273 1.742 5 1 DDBF COc1ccc(C(=O)[C@H]2C(=O)C[C@H]3C[C@H]3C2=O)c([N+](=O)[O-])c1 103153741 WGUAYQGBMWUTRO-XBURVNOZSA-N 303.270 1.580 5 1 DDBF COc1cc2c3c(c1)O[C@H](c1cc([N+](=O)[O-])n(C)n1)[C@@H](C2)C3=O 587432019 SVJOGULPBCCYCR-VFZGTOFNSA-N 315.285 1.826 5 1 DDBF CC(C)(CCS(=O)(=O)CC[N+](C)(C)C)N(Cl)Cl 71341125 CGZSIIKJWMYQRI-UHFFFAOYSA-N 306.279 1.886 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(O)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587265860 YBEUCMMMRQIGQB-IEBDPFPHSA-N 303.318 1.929 5 1 DDBF O=C(O)COC(=O)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1 206495922 UHPKJNVFUBDAEQ-UHFFFAOYSA-N 324.274 1.106 5 3 DDBF O=C1C[C@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 66078306 PMNWLKZNANMBTF-SGPHBRAGSA-N 307.394 1.375 5 1 DDBF CC[N+](C)(C)CCNC(=O)c1cc(Cl)c(N)cc1OC 13600159 YEQFZLOVJHLIDQ-UHFFFAOYSA-O 300.810 1.757 5 1 DDBF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cn1cnc([N+](=O)[O-])n1)O2 587390373 PVLITWFNBIILGE-CQSZACIVSA-N 317.305 1.501 5 1 DDBF CN(C)CCNC(=O)c1cccn2c(=O)c3ccccc3nc12 5957882 HKOLFXDCHCCSCT-UHFFFAOYSA-N 310.357 1.139 5 1 DDBF COc1c(OC)c(O)c2c(c1O)c(=O)c1cccc(O)c1n2C 205766685 SDJDTBSCSLJXJL-UHFFFAOYSA-N 317.297 1.826 5 1 DDBF COc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])cn2)cc1OC 270179 ULJKCHVRTUQTFE-UHFFFAOYSA-N 313.291 1.046 5 1 DDBF O=C(Nc1ccccc1N1CCNCC1)c1ccc([N+](=O)[O-])o1 28959995 KEDMDDATTCMNLU-UHFFFAOYSA-N 316.317 1.850 5 1 DDBF Nc1ccc2c(c1)cc1c(=O)n3c(cc4cc(N)ccc43)c(=O)n12 25977205 IVAYMBIXJSASOB-UHFFFAOYSA-N 316.320 1.821 5 1 DDBF CC(C)CNC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2S1 95583641 VXXUBCJOERZLBD-UHFFFAOYSA-N 315.376 1.991 5 1 DDBF COC(=O)c1cc2nc([C@@H](C)n3cc([N+](=O)[O-])cn3)[nH]c2cn1 587276315 KLBIYUWZNKAPFI-SSDOTTSWSA-N 316.277 1.459 5 1 DDBF Nc1ccc(S(=O)(=O)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 5933205 HLIRSRUFQBURJT-UHFFFAOYSA-N 321.314 1.296 5 1 DDBF Nc1ncnc2[nH]c(COc3ccc([N+](=O)[O-])c(F)c3)nc12 587150096 ZAIINNGNVIDBID-UHFFFAOYSA-N 304.241 1.561 5 1 DDBF O=[N+]([O-])c1cnc(O)c(-c2ccc3c(O)nc(O)nc3n2)c1 587555110 NWMKKSGWVOKRCN-UHFFFAOYSA-N 301.218 1.112 5 1 DDBF COc1cc(O)c2c(=O)c3cc(N)c(OC)cc3n(C)c2c1 40951780 SDQANWDUEICHBQ-UHFFFAOYSA-N 300.314 1.997 5 1 DDBF COc1cc(OCc2nc3c[nH]c(=N)[nH]c-3n2)ccc1[N+](=O)[O-] 587262704 ZSKHUQMTBLEUOM-UHFFFAOYSA-N 316.277 1.213 5 1 DDBF O=[N+]([O-])c1ccc([C@H](Nc2ncccn2)P(=O)(O)O)cc1 1857775047 OTXKJLBPKXWBJT-SNVBAGLBSA-N 310.206 1.673 5 1 DDBF N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cnncc2[nH]1 587265390 SZUOEXJDIHOVQE-QMMMGPOBSA-N 300.278 1.209 5 1 DDBF Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCOCC1 49035157 SEFUCCJXEGREQT-UHFFFAOYSA-N 316.408 1.450 5 1 DDBF N=c1[nH]cc2nc(COc3cc(F)ccc3[N+](=O)[O-])nc-2[nH]1 587159749 WUDFTBNRSMNKIX-UHFFFAOYSA-N 304.241 1.343 5 1 DDBF OC[C@@H](O)[C@@H](O)c1nc2cc3nc4ccccc4nc3cc2[nH]1 586886966 CRJAKEWGUPQBNG-HUUCEWRRSA-N 310.313 1.046 5 1 DDBF CCCCS(=O)(=O)CCOC(=O)c1ccc([N+](=O)[O-])cc1 45506556 QEOZNPLDGRQRPQ-UHFFFAOYSA-N 315.347 1.967 5 1 DDBF Cc1[nH]c2cc([N+](=O)[O-])ccc2c1Cn1cnc([N+](=O)[O-])n1 587647922 TVNMKMZVXCNEKK-UHFFFAOYSA-N 302.250 1.933 5 1 DDBF C[C@@H]1S[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O 26573091 RHBPTCMSKRVGLF-SQKFTNEHSA-N 317.388 1.231 5 1 DDBF NC(=O)c1ccc(-c2cn(-c3cccc([N+](=O)[O-])c3)nn2)cc1 473081782 DIYPRCNBLOAARK-UHFFFAOYSA-N 309.285 1.941 5 1 DDBF C[N+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)C=C[C@@H]3[C@@H]1C5 100153660 AMAPEXTUMXQULJ-DSJLVECKSA-N 301.342 1.211 5 1 DDBF in-man Nc1ncc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1[N+](=O)[O-] 587267595 ASNBNCCMWSGRGN-UHFFFAOYSA-N 301.222 1.419 5 1 DDBF CCNC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)N1 29309239 YIPKXUBXEYCUBH-HNNXBMFYSA-N 318.333 1.447 5 1 DDBF Cc1ccc([N+](=O)[O-])c(OCCc2nc3c[nH]c(=N)[nH]c-3n2)c1 587262133 NLLLHRGQZOJWDG-UHFFFAOYSA-N 314.305 1.555 5 1 DDBF CS(=O)(=O)NC(=O)c1cccc2nc3cccc(F)c3nc12 1857748400 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O=[N+]([O-])c1ccc(/C=C/c2ncc([N+](=O)[O-])n2CCO)cc1 103255967 FJGAFQLZSDCMSS-ZZXKWVIFSA-N 304.262 1.862 5 1 DDBF NCCOCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587244590 GQOMCVABBMHLOA-UHFFFAOYSA-N 315.127 1.709 5 1 DDBF O=[N+]([O-])c1cccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@H]2[C@H]6[C@@H]5[C@@H]32)c1 261149458 OPJXLDWSRVBHJS-YJCHWGAMSA-N 310.353 1.855 5 1 DDBF C[C@H]1CCC[C@@H](NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)[C@@H]1C 6120205 MPQYKYFTJHPPKZ-DMDPSCGWSA-N 307.350 1.697 5 1 DDBF O=c1[nH]c2cc(CN3CCCCCC3)c([N+](=O)[O-])cc2[nH]c1=O 27755520 VYCUZXYANNGQGC-UHFFFAOYSA-N 318.333 1.501 5 1 DDBF Cc1cc(N2CCOCC2)[n+]2[nH]c3nc4ccccc4cc3c2n1 377853423 OKMPTYLJKGIZFG-UHFFFAOYSA-O 320.376 1.995 5 1 DDBF O=[N+]([O-])c1cccc(CN2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)c1 101668946 OPJXLDWSRVBHJS-PXWPQYHUSA-N 310.353 1.855 5 1 DDBF O=[N+]([O-])c1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1O 587554674 MVLMRJVZKJPPBH-UHFFFAOYSA-N 300.230 1.717 5 1 DDBF COc1c(OC)c2c3c(cc(=O)n2C)c2ccccc2n3c1=O 299863844 LRGPXNZKVXGPEY-UHFFFAOYSA-N 310.309 1.760 5 1 DDBF Nc1ncc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c(O)n1 587253301 GLEDARXJZQNXKR-UHFFFAOYSA-N 306.669 1.869 5 1 DDBF CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N2CCCC2=O)[C@@H]1O 26280654 WQVAONLPZUUERM-KBPBESRZSA-N 306.318 1.790 5 1 DDBF CS(=O)(=O)c1cccc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)c1 586927580 VOFHYXMJZASIQP-UHFFFAOYSA-N 318.314 1.937 5 1 DDBF O=[N+]([O-])c1cc2c(O)c(-c3nn[nH]n3)c(O)nc2cc1Cl 36185262 BUZBBKVXZUMPFB-UHFFFAOYSA-N 308.641 1.388 5 1 DDBF O=[N+]([O-])c1cccc(-n2cc(-c3nc4ncc[nH]c-4n3)nn2)c1 587268965 FQMDQHFWNBPSPC-UHFFFAOYSA-N 308.261 1.460 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(O)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587265857 YBEUCMMMRQIGQB-FBIMIBRVSA-N 303.318 1.929 5 1 DDBF Nc1nc2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12 13580761 UDJSVEUUYOFHLW-UHFFFAOYSA-N 322.284 1.524 5 1 DDBF Cc1[nH]cnc1Cn1ccc2c(=O)[nH]c3ccccc3c2c1=O 26995815 NHAAPHFJWDKZCR-UHFFFAOYSA-N 306.325 1.923 5 1 DDBF O=C(N[C@H](CO)COc1ccc([N+](=O)[O-])cc1)c1ccccc1 2178319938 MXGNBLIBHLVRQZ-CYBMUJFWSA-N 316.313 1.765 5 1 DDBF CCN(C)C(=S)SC[C@H](O)Cn1c([N+](=O)[O-])cnc1C 1772621167 UOFUXITZFZWYQL-SECBINFHSA-N 318.424 1.430 5 1 DDBF COC(=O)[C@@H]1C(C)=NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 169730080 KFXKXJLRYQJOPN-MNOVXSKESA-N 307.331 1.774 5 1 DDBF COC(=O)c1ccnc2[nH]c(-c3cnc(N)c([N+](=O)[O-])c3)nc12 587267596 ASPQBELZPSHZLD-UHFFFAOYSA-N 314.261 1.297 5 1 DDBF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(N)ncc3[nH]2)[C@H]1C[N+](=O)[O-] 587263064 JZSMFSONXXSIAQ-HLTSFMKQSA-N 303.322 1.201 5 1 DDBF O=[N+]([O-])c1cccc(CN2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]7[C@@H]5[C@@H]3[C@@H]7[C@@]2(O)[C@H]64)c1 261149456 OPJXLDWSRVBHJS-UYXRRPAWSA-N 310.353 1.855 5 1 DDBF CN(C)CC[C@@H]1CN(C)C(=S)c2cc([N+](=O)[O-])ccc2O1 26282872 UJTTYJRGIWJTMQ-LLVKDONJSA-N 309.391 1.915 5 1 DDBF Cn1c(N)c2ccccc2nc2c(=O)c3ccccc3c(=O)c1=2 101830640 HMWJSZLLGGZKNO-UHFFFAOYSA-N 303.321 1.754 5 1 DDBF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587093484 FJDNXDFMZHKZSZ-RXMQYKEDSA-N 317.227 1.996 5 1 DDBF O=c1[nH]c2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 8381862 QKXVZBMABYGLJY-UHFFFAOYSA-N 319.298 1.475 5 1 DDBF O=C(CN1CCNCC1)Nc1nc2cc([N+](=O)[O-])ccc2s1 73155955 BOOUZPPSRNFCNR-UHFFFAOYSA-N 321.362 1.048 5 1 DDBF Cc1ncc([N+](=O)[O-])n1Cc1nc2cc(F)cc(C(=O)O)c2[nH]1 587274990 YTPRREZLPVWSEL-UHFFFAOYSA-N 319.252 1.862 5 1 DDBF C[N@@+]1([O-])[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2 254042532 HGWPFSBHDACWNL-ULQWZQFMSA-N 305.374 1.944 5 1 DDBF Cn1c(-c2nnc(N)s2)nc(N2CCCCC2)c1[N+](=O)[O-] 27518444 ZGAATAJUKCCHDM-UHFFFAOYSA-N 309.355 1.419 5 1 DDBF O=[N+]([O-])c1ccc(O)c(-c2ccc3c(O)nc(O)nc3n2)c1 587552672 CDTWWBYBSUNCHU-UHFFFAOYSA-N 300.230 1.717 5 1 DDBF O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ccccn3)c2[nH]c1=O 27855339 DXDGUKWVHBRSER-UHFFFAOYSA-N 313.273 1.132 5 1 DDBF Cc1ncc([N+](=O)[O-])n1C[C@H](O)CSC(=S)N(C)C 1772646370 BTAVQVMHJNEUGV-QMMMGPOBSA-N 304.397 1.040 5 1 DDBF C[C@H]1CCC[C@H](NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)[C@@H]1C 6120197 MPQYKYFTJHPPKZ-LOWVWBTDSA-N 307.350 1.697 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@H](C2)[N+](C)([O-])CC[C@@]341 100053083 BDLSDHWCOJPHIE-XSWDIKCTSA-N 315.369 1.514 5 1 DDBF endogenous,world CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21 26730941 XWALWTHHUZJBPS-UHFFFAOYSA-N 300.274 1.409 5 1 DDBF N=c1c2[nH]c3ccc(O)cc3c3ccnc(c4c1=NCC[C@@H]4O)c3=2 2356793806 HNWPOOGSPNOCOW-LBPRGKRZSA-N 318.336 1.402 5 1 DDBF O=[N+]([O-])c1cc2nc([C@H](O)C3CCOCC3)[nH]c2cc1[N+](=O)[O-] 586917677 UNCOKCZGHRPCAX-GFCCVEGCSA-N 322.277 1.839 5 1 DDBF COc1cc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c2cn1 587262202 GCJHCQZQHDMOJX-LPEHRKFASA-N 318.333 1.627 5 1 DDBF COc1ccccc1NCC(=O)Cn1cc([N+](=O)[O-])nc1C 98083072 YQXSDFOSHMTXON-UHFFFAOYSA-N 304.306 1.790 5 1 DDBF C[C@@H](c1nc2c(S)nc(S)nc2[nH]1)n1cc([N+](=O)[O-])cn1 587276815 NOTPIOYMIBQZTO-BYPYZUCNSA-N 323.363 1.644 5 1 DDBF C[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12 101640676 LZCOQTDXKCNBEE-NOVYPJJOSA-N 318.393 1.063 5 1 DDBF COc1cc2nc3ccc(-c4nnn[nH]4)cn3c(=O)c2cc1OC 27560670 LUYJMARHLXEUGT-UHFFFAOYSA-N 324.300 1.045 5 1 DDBF NCCOCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587244707 JABKFVMWKRUGNL-UHFFFAOYSA-N 315.127 1.709 5 1 DDBF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cc(N)c(N)cc2[nH]1 587266827 BDNSKVLJOSPZDM-ZETCQYMHSA-N 301.310 1.750 5 1 DDBF O=[P@]1(N2CC[N+]3(CCc4ccccc4C3)CC2)NCCCO1 40762783 UAYGVRUESRORCN-JOCHJYFZSA-N 322.369 1.993 5 1 DDBF C[C@H](NC(=O)CC(F)(F)F)c1nc2cncc([N+](=O)[O-])c2[nH]1 587094049 IXDIERVPBTVVAQ-YFKPBYRVSA-N 317.227 1.996 5 1 DDBF C[C@H](c1nc2c(O)nc(S)nc2[nH]1)n1cc([N+](=O)[O-])cn1 587277331 SZYWJUUEPHFJTJ-SCSAIBSYSA-N 307.295 1.061 5 1 DDBF COC(=O)c1ccnc2[nH]c(Cn3c([N+](=O)[O-])cnc3C)nc12 587274794 SVUHKDDLVHEUKP-UHFFFAOYSA-N 316.277 1.206 5 1 DDBF COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@@]341 12478065 MLIBORQWQWVNCO-QQJUHFMZSA-N 314.405 1.646 5 1 DDBF CN1C[C@H]2C[C@@H]1CN2c1ccc2[nH]c(=O)c3ccccc3c2n1 26941647 JHMMKZPBWFIZNP-VXGBXAGGSA-N 306.369 1.969 5 1 DDBF COC(=O)c1cc(CO)cc2oc3cc(O)cc(O)c3c(=O)c12 2356478955 YTFKWSDHRIAMBY-UHFFFAOYSA-N 316.265 1.636 5 1 DDBF O=[N+]([O-])c1ccn(CCCc2nc3cnc(Cl)[nH]c-3n2)n1 587273856 PJZQVDKTMCALLM-UHFFFAOYSA-N 307.701 1.695 5 1 DDBF COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@H](C2)[N+](C)([O-])CC[C@]341 13404926 BDLSDHWCOJPHIE-WXKBYGKVSA-N 315.369 1.514 5 1 DDBF in-man CCCn1c(=O)c(=O)[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc21 13759250 QPXPIROHAGBZNU-UHFFFAOYSA-N 315.289 1.194 5 1 DDBF COC(=O)c1ccc2nc([C@@H](C)n3cc([N+](=O)[O-])cn3)[nH]c2n1 587276400 LCMUWHNOXHJALF-SSDOTTSWSA-N 316.277 1.459 5 1 DDBF CC1(C)Oc2cc([N+](=O)[O-])sc2[C@@H](N2CCNC2=O)[C@@H]1O 27518298 SOEMNRVSYVJZLI-SCZZXKLOSA-N 313.335 1.255 5 1 DDBF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(N)c(N)cc2[nH]1 587274156 NDMIWDYABINQTC-ZETCQYMHSA-N 301.310 1.636 5 1 DDBF COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c([N+](=O)[O-])c1 195307199 CLINSXWBVGSCLK-ZHMYYEFOSA-N 314.297 1.915 5 1 DDBF CC[N+](CC)(CCO)CCCCC[N+](CC)(CC)CCO 27108213 HAVCPEYVENBTCW-UHFFFAOYSA-N 304.519 1.855 5 1 DDBF C[C@H]1S[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O 26144247 RHBPTCMSKRVGLF-FDMIMSKNSA-N 317.388 1.231 5 1 DDBF COc1cc(OCc2nc3ccnc(N)c3[nH]2)ccc1[N+](=O)[O-] 587262375 SYUYXYJTWHPOCE-UHFFFAOYSA-N 315.289 2.036 5 1 DDBF N[C@@H](CP(=O)(O)O)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 586921364 DJZZDPZVVJQFAO-YFKPBYRVSA-N 320.629 1.302 5 1 DDBF O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1[N+](=O)[O-] 28818125 MMSSTKJVONRGPX-UHFFFAOYSA-N 300.226 1.807 5 1 DDBF O=C(NCc1nc2cccc([N+](=O)[O-])c2[nH]1)c1cscn1 587027382 CEDLPWFRTBLGOC-UHFFFAOYSA-N 303.303 1.858 5 1 DDBF C[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)O 82083053 HFLIQIAEQOGYTN-ZETCQYMHSA-N 321.314 1.921 5 1 DDBF C[N+](C)(C)[C@@H](CCC(=O)O)OC(=O)CCCCCCC(=O)O 96094878 OMXXOMUNJWASGK-GFCCVEGCSA-O 318.390 1.852 5 1 DDBF in-vitro Nc1cc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)ccc1CC(=O)O 587249899 PNMAEEWCXHFPGL-UHFFFAOYSA-N 313.273 1.742 5 1 DDBF C[N@+]1([O-])CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)C=C[C@@H]3[C@H]1C5 257377884 AMAPEXTUMXQULJ-MZJPJOTDSA-N 301.342 1.211 5 1 DDBF endogenous,in-man Nc1nccc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c12 587149953 WXLOTLMRCASTPV-UHFFFAOYSA-N 303.253 2.166 5 1 DDBF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587277288 SDMJZRYCIZXFFM-RXMQYKEDSA-N 322.716 1.279 5 1 DDBF OC[C@H](O)[C@@H](O)c1nc2c3cccnc3c3ncccc3c2[nH]1 586893732 ZEOGQFNFRGEKQZ-ZUZCIYMTSA-N 310.313 1.046 5 1 DDBF O=C1CCN(CCSc2ccc([N+](=O)[O-])c3nonc23)CC1 299825115 WOUWWOVYUHXLPN-UHFFFAOYSA-N 322.346 1.888 5 1 DDBF C[N+]1([O-])[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2 100379432 HGWPFSBHDACWNL-LLQUAZHZSA-N 305.374 1.944 5 1 DDBF O=C(O)c1cc2c3cc([N+](=O)[O-])c(Cl)cc3nc(O)n2n1 13472578 VKBISNSTFKKQIT-UHFFFAOYSA-N 308.637 1.848 5 1 DDBF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1-n1ccc([N+](=O)[O-])n1 587650155 GCVKCWCIBWHUCK-UHFFFAOYSA-N 320.330 1.974 5 1 DDBF O=[N+]([O-])c1cc2nc(C[C@H]3COCCO3)[nH]c2cc1[N+](=O)[O-] 586910176 MVNHJLIWZCSIBU-ZETCQYMHSA-N 308.250 1.337 5 1 DDBF