smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1 19288313 BATGESBONXXJBN-UHFFFAOYSA-N 311.342 -0.062 5 40 DBBB O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] 1816162 SPJXOLIOUVAJAR-UHFFFAOYSA-N 317.279 -0.926 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 4255709 WVPFNBBQRHGUHM-ZOLYEBIHSA-N 314.294 -0.885 5 40 DBBB Cn1ncc(NC(=O)CCn2ccc([N+](=O)[O-])n2)c1C(N)=O 2776993 GRBMACTTZWZUIU-UHFFFAOYSA-N 307.270 -0.348 5 40 DBBB COc1ccc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 13476122 PFSPYUUVLGJDSF-WHOHXGKFSA-N 300.267 -0.546 5 40 DBBB NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1 36038186 CGDLZTOFJDYXNT-UHFFFAOYSA-N 306.282 -0.262 5 40 DBBB O=c1[nH]cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1 10188264 NZKHOKGEBSZSEB-UHFFFAOYSA-N 312.263 -0.228 5 40 DBBB O=C(O)c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc([N+](=O)[O-])c1 2106755 NTYQLZCIRRRKCF-LNFKQOIKSA-N 314.250 -0.856 5 40 DBBB O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc([N+](=O)[O-])ccc1O 217413966 RSQMIXNESMNVEQ-APPZFPTMSA-N 313.291 -0.004 5 40 DBBB Cc1ccc(NC(=O)C(=O)[C@H]2NC(=S)NC2=O)c([N+](=O)[O-])c1 102987053 PXMHQJUCBBESNA-MRVPVSSYSA-N 322.302 -0.216 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 3999699 WVPFNBBQRHGUHM-BNDIWNMDSA-N 314.294 -0.885 5 40 DBBB biogenic CC(C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@H]12)[C@H](C)O 4982975 DNAWGBOKUFFVMB-ANYFDBNWSA-N 315.366 -0.315 5 40 DBBB CC(C)(C)OC(=O)N[C@H](CC[C@@H](NC(=N)N)[N+](=O)[O-])C(=O)O 64219696 RGUUQPKPCAHONT-RQJHMYQMSA-N 319.318 -0.170 5 40 DBBB Cc1ncc([N+](=O)[O-])n1Cc1nnc(S(C)(=O)=O)n1C 12427677 MYOXRPLOXPQBJT-UHFFFAOYSA-N 300.300 -0.320 5 40 DBBB CNC(=O)CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 25199474 JLMPOXLZMYHPNW-UHFFFAOYSA-N 322.321 -0.093 5 40 DBBB COC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 100823043 BXZOUIOQWPXVRO-BDAKNGLRSA-N 318.245 -0.415 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 4255712 WVPFNBBQRHGUHM-QWQWKMKNSA-N 314.294 -0.885 5 40 DBBB N=C(N)NC[C@H](C[C@H](NCc1ccccc1)C(=O)O)[N+](=O)[O-] 96316333 BYWDHWRLYVYSFJ-QWRGUYRKSA-N 309.326 -0.252 5 40 DBBB biogenic,in-vitro CCOc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1 3878458 MPDNUJOEJNZQAA-UMSGYPCISA-N 314.294 -0.156 5 40 DBBB O=C(O)[C@@H]1CNCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 88663810 RYNFTEIRDQFEQR-JTQLQIEISA-N 315.307 -0.358 5 40 DBBB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(O)c([N+](=O)[O-])c1 45365028 HIYZMSMAHUDEIQ-UHFFFAOYSA-N 306.234 -0.211 5 40 DBBB Cc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 245377166 IESVLKJOAWTJGB-RXGFPQBGSA-N 314.294 -0.885 5 40 DBBB O=C(O)CN([N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1 408822009 CCJCBOMMQGMDQZ-UHFFFAOYSA-N 305.224 -0.138 5 40 DBBB Nc1ccc(NC(=O)C[C@@H](NCCO)C(=O)O)cc1[N+](=O)[O-] 65090392 ADIQKXFBWPAPCU-SECBINFHSA-N 312.282 -0.459 5 40 DBBB C[C@H]1CN(c2nc(NCCO)nc(N)c2[N+](=O)[O-])C[C@H](C)O1 5180493 OPQBRJWKHIXXSO-YUMQZZPRSA-N 312.330 -0.015 5 40 DBBB Nc1ccc(S(=O)(=O)N(CCO)CCO)cc1[N+](=O)[O-] 5158994 PYHQXJQDBWCLLU-UHFFFAOYSA-N 305.312 -0.848 5 40 DBBB O=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] 3886159 HHEFKTMFZXRXIB-VXNVDRBHSA-N 316.291 -0.197 5 40 DBBB CNC(=S)NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 13102378 RCYKFKZJYGPQMJ-UHFFFAOYSA-N 305.341 -0.337 5 40 DBBB CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@@H]12)[C@@H](C)O 247660097 RQCPSSAEPWERKH-VTQNTBAGSA-N 314.402 -0.183 5 40 DBBB CCOc1ccc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 3999712 AMZORTHDRNMFTE-YVECIDJPSA-N 314.294 -0.156 5 40 DBBB biogenic C[C@H]1CN(c2nc(N)c([N+](=O)[O-])c(NCCO)n2)C[C@@H](C)O1 13769770 OYGOAAYTUVCGOC-OCAPTIKFSA-N 312.330 -0.015 5 40 DBBB COC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)cnn1C 2731110 SEKRVQWBXHLEFE-UHFFFAOYSA-N 308.254 -0.050 5 40 DBBB O=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] 12504614 HHEFKTMFZXRXIB-APPZFPTMSA-N 316.291 -0.197 5 40 DBBB NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 3885816 FYXUTXMHJVIGGB-UHFFFAOYSA-N 302.312 -0.099 5 40 DBBB Cn1cnc([N+](=O)[O-])c1N1CCCN(S(C)(=O)=O)CC1 12601699 OPLANXAENGBTOI-UHFFFAOYSA-N 303.344 -0.200 5 40 DBBB CC(C)(CS(=O)(=O)O)NC(=O)CC[N+]12CCN(CC1)CC2 6143660 NMMZQVLRYLZHMN-UHFFFAOYSA-O 320.435 -0.695 5 40 DBBB COC(=O)C1=NN[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 4898898 NYIAXROHKXAYGX-RKDXNWHRSA-N 318.245 -0.415 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O 4358913 VCSKAKIULNIBRN-RXGFPQBGSA-N 314.294 -0.885 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1O 4358919 VCSKAKIULNIBRN-QNWJLWSRSA-N 314.294 -0.885 5 40 DBBB O=[N+]([O-])c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 17044325 IXFOBQXJWRLXMD-GCHJQGSQSA-N 317.319 -0.513 5 40 DBBB in-vitro O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([N+](=O)[O-])cc1O 217414567 XJNWRVZWSSNFJK-VXNVDRBHSA-N 313.291 -0.004 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 4255713 WVPFNBBQRHGUHM-CKIKVBCHSA-N 314.294 -0.885 5 40 DBBB O=[N+]([O-])c1ccccc1S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 4820557 SZAOZNVCHHBUDZ-FRNCOOQWSA-N 317.319 -0.513 5 40 DBBB in-vitro COc1ccc(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1 101103378 PFSPYUUVLGJDSF-FIQHERPVSA-N 300.267 -0.546 5 40 DBBB COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 100823034 BXZOUIOQWPXVRO-DTWKUNHWSA-N 318.245 -0.415 5 40 DBBB CC(=O)OC(OC(C)=O)[C@]1(OC(C)=O)C=C[C@H]([N+](=O)[O-])O1 5161091 OQQARHHKPBGAGA-KOLCDFICSA-N 303.223 -0.113 5 40 DBBB in-vitro COC1=CC[C@@]2([N+](=O)[O-])CN(CC(=O)O)C[C@@]1([N+](=O)[O-])C2 100083727 DUXWLOKOPWPSLE-QWRGUYRKSA-N 301.255 -0.258 5 40 DBBB O=C(O)CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 2697416 VFAMVSYUKUIFGL-ZWNOBZJWSA-N 312.278 -0.030 5 40 DBBB Cn1ncc(NC(=O)CCn2cc([N+](=O)[O-])cn2)c1C(N)=O 2776778 CSMKDUNMSKBPGY-UHFFFAOYSA-N 307.270 -0.348 5 40 DBBB O=C(O)[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN1 21983351 GLNRBIKEUMLHLH-SNVBAGLBSA-N 315.307 -0.358 5 40 DBBB COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 100835350 NYIAXROHKXAYGX-IUCAKERBSA-N 318.245 -0.415 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O 3999196 VCSKAKIULNIBRN-SYLRKERUSA-N 314.294 -0.885 5 40 DBBB biogenic O=C(Cn1nccc1[N+](=O)[O-])N1CCN(C(=O)C2CC2)CC1 57508764 NYKZGRLOBPSPRK-UHFFFAOYSA-N 307.310 -0.128 5 40 DBBB O=C(O)c1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])c1 3999016 NTYQLZCIRRRKCF-VLEAKVRGSA-N 314.250 -0.856 5 40 DBBB Cn1nnnc1Sc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 12634969 KYRSKRWGXFDQHN-UHFFFAOYSA-N 316.324 -0.083 5 40 DBBB Cc1nn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-] 6876265 LWAFDOMRHAFLCG-VIFPVBQESA-N 316.339 -0.289 5 40 DBBB O=C(Cn1cc([N+](=O)[O-])cn1)NCCNC(=O)c1cccnc1 32365047 BTTBNOCWJCCZMZ-UHFFFAOYSA-N 318.293 -0.268 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O 4358910 VCSKAKIULNIBRN-FHUSYTEZSA-N 314.294 -0.885 5 40 DBBB CS(=O)(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] 20275218 FBHBVRZYHZUKMP-UHFFFAOYSA-N 323.352 -0.578 5 40 DBBB O=C(NCCNCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 1555440 QDMAJKMGVSIULD-UHFFFAOYSA-N 314.254 -0.480 5 40 DBBB O=[N+]([O-])c1ccc(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 2575515 IXFOBQXJWRLXMD-MTVMDMGHSA-N 317.319 -0.513 5 40 DBBB CNC(=O)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1 26483572 MFDSFNUSVHRKKI-UHFFFAOYSA-N 322.325 -0.433 5 40 DBBB COC(=O)[C@H](O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] 89396159 AVMYPYGQJIKRSX-MRVPVSSYSA-N 304.280 -0.593 5 40 DBBB O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([N+](=O)[O-])cc1O 217414403 XJNWRVZWSSNFJK-IONNQARKSA-N 313.291 -0.004 5 40 DBBB CC(C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@H]12)[C@@H](C)O 4982974 DNAWGBOKUFFVMB-PGVWKBKJSA-N 315.366 -0.315 5 40 DBBB CN(CC(=O)NC1CC1)C(=O)Cn1cc([N+](=O)[O-])ccc1=O 26496144 FCJJPHNDJXAIMC-UHFFFAOYSA-N 308.294 -0.507 5 40 DBBB CCOC(=O)[C@@](C)(O)CNc1ncc([N+](=O)[O-])cc1C(N)=O 95941797 LCOZZLXSKZWLON-LBPRGKRZSA-N 312.282 -0.185 5 40 DBBB O=C1OCC(CO)(CO)N=C1NNc1ccccc1[N+](=O)[O-] 13146884 HRFUJFXTUJVSIE-UHFFFAOYSA-N 310.266 -0.810 5 40 DBBB Cc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 245377163 IESVLKJOAWTJGB-KSSYENDESA-N 314.294 -0.885 5 40 DBBB Cc1ccc([N+](=O)[O-])cc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 3897424 ZRDULDSITSDCQB-QWQWKMKNSA-N 314.294 -0.885 5 40 DBBB O=[N+]([O-])c1ccccc1S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 4820558 SZAOZNVCHHBUDZ-ZOUWBMGKSA-N 317.319 -0.513 5 40 DBBB O=[N+]([O-])c1ccccc1OC[C@@H](O)CN(CCO)CCO 2679904 WIYGZWZZBPLJAA-NSHDSACASA-N 300.311 -0.379 5 40 DBBB CCOC(=O)C1=C(Cn2cc([N+](=O)[O-])ccc2=O)NC(=O)NC1 31672165 OXVSJNIJCXOXDA-UHFFFAOYSA-N 322.277 -0.114 5 40 DBBB O=[N+]([O-])c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1Br 4877260 AGAWDJDKUVWDJI-MXSWDONDSA-N 324.087 -0.835 5 40 DBBB C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)c1cc(=O)[nH]c(O)n1 45201922 VOTPLFCPIRIALF-SSDOTTSWSA-O 300.291 -0.818 5 40 DBBB O=c1c2cc3c(=O)n(-c4ncn[nH]4)ccc3nc2ccn1CCO 40372868 PVORKVWTMQBRQE-UHFFFAOYSA-N 324.300 -0.189 5 40 DBBB COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 4380280 BXZOUIOQWPXVRO-RKDXNWHRSA-N 318.245 -0.415 5 40 DBBB Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 3897423 ZRDULDSITSDCQB-ZOLYEBIHSA-N 314.294 -0.885 5 40 DBBB Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 3897425 ZRDULDSITSDCQB-CKIKVBCHSA-N 314.294 -0.885 5 40 DBBB O=C(O)c1cc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc([N+](=O)[O-])c1 96220801 NTYQLZCIRRRKCF-GWOFURMSSA-N 314.250 -0.856 5 40 DBBB biogenic Cc1c([N+](=O)[O-])cnn1CCC(=O)NCCN1CCOCC1 20608535 ZMFKZDMTAXDEPO-UHFFFAOYSA-N 311.342 -0.062 5 40 DBBB COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 100835355 NYIAXROHKXAYGX-BDAKNGLRSA-N 318.245 -0.415 5 40 DBBB O=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCOCC1 1084953 VGRPSDHHWMJSMX-UHFFFAOYSA-N 320.103 -0.192 5 40 DBBB Cn1cc(NC(=O)CCn2ccc([N+](=O)[O-])n2)c(C(N)=O)n1 2776901 DGEVHLXPTKEORW-UHFFFAOYSA-N 307.270 -0.348 5 40 DBBB Cc1ccc(NC(=O)C(=O)[C@@H]2NC(=S)NC2=O)c([N+](=O)[O-])c1 102987055 PXMHQJUCBBESNA-QMMMGPOBSA-N 322.302 -0.216 5 40 DBBB COC(=O)CCn1nc([N+](=O)[O-])nc1-n1cnc(Cl)n1 997147 HHWWVPWIWSLLGO-UHFFFAOYSA-N 301.650 -0.017 5 40 DBBB O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1 19805492 RNYAOMARGHUJPJ-UHFFFAOYSA-N 315.351 -0.107 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H]([C@@H](O)CO)[C@H](O)[C@H]1O 12657494 VCSKAKIULNIBRN-ZOLYEBIHSA-N 314.294 -0.885 5 40 DBBB biogenic Cc1nn(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-] 3459012 LWAFDOMRHAFLCG-SECBINFHSA-N 316.339 -0.289 5 40 DBBB CCOc1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1 3898649 AMZORTHDRNMFTE-FDYHWXHSSA-N 314.294 -0.156 5 40 DBBB Cc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1 245377165 IESVLKJOAWTJGB-QNWJLWSRSA-N 314.294 -0.885 5 40 DBBB O=C(O)[C@H]1CNCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-] 88664207 DDCZOIRHTJEQPT-SECBINFHSA-N 315.307 -0.358 5 40 DBBB CCN1CCN(c2nc(N)c([N+](=O)[O-])c(NCCO)n2)CC1 5516031 DXOHYHZLVFPMRK-UHFFFAOYSA-N 311.346 -0.487 5 40 DBBB O=C(O)CN1C[C@]2([N+](=O)[O-])C=C(C(=O)O)C[C@]([N+](=O)[O-])(C1)C2 55008649 ZOSLMARKGYKLAO-WDEREUQCSA-N 315.238 -0.778 5 40 DBBB O=C(O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] 3265886 HHEFKTMFZXRXIB-IONNQARKSA-N 316.291 -0.197 5 40 DBBB O=C(O)CNC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 3061406 RHMQKIHYMYMTLH-UHFFFAOYSA-N 317.279 -0.926 5 40 DBBB C[N+](C)(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 54244 ZWXHAMLCDALWHR-UHFFFAOYSA-N 309.394 -0.259 5 40 DBBB COC(=O)[C@@H](O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] 89396163 AVMYPYGQJIKRSX-QMMMGPOBSA-N 304.280 -0.593 5 40 DBBB O=C(NC[C@H](O)CO)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1 20649549 XNGHGGKFYCFPSO-LBPRGKRZSA-N 324.337 -0.324 5 40 DBBB O=C(O)C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O 1886298 XPVHQIBEIUHSFQ-QMMMGPOBSA-N 318.263 -0.199 5 40 DBBB O=[N+]([O-])c1ccccc1S(=O)(=O)NCCN1CCNCC1 36269661 LPBXUJXSBRYQQG-UHFFFAOYSA-N 314.367 -0.222 5 40 DBBB NNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 3885815 PYSKVSQHZLLQFB-UHFFFAOYSA-N 302.312 -0.099 5 40 DBBB CCOc1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 3898650 AMZORTHDRNMFTE-NDBYEHHHSA-N 314.294 -0.156 5 40 DBBB Cn1c(=O)c2c(ncn2CCn2cc([N+](=O)[O-])cn2)n(C)c1=O 72291229 QPZFKBUYQWBKPA-UHFFFAOYSA-N 319.281 -0.761 5 40 DBBB CC(C)NC(=S)NNC1=c2cc([N+](=O)[O-])ccc2=NC1=O 100477574 UMFXFNIJLCACSL-UHFFFAOYSA-N 307.335 -0.760 5 40 DBBB O=C1CC[C@H](Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])C(=O)N1 89878834 GMBNHKLJBPOPGH-ZETCQYMHSA-N 317.261 -0.180 5 40 DBBB O=c1cnn2c(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)sc2n1 137730 VNSHUTAFBAYJNE-WEVVVXLNSA-N 302.271 -0.033 5 40 DBBB CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1 20281544 SXEKZNZEWZNZJA-UHFFFAOYSA-N 309.325 -0.508 5 40 DBBB in-vitro Nc1nnc(N)n1NC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 16957915 XPVWWKWSWSNNOB-UHFFFAOYSA-N 306.242 -0.941 5 40 DBBB 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322.306 -0.009 5 40 DBBB Cn1cnc([N+](=O)[O-])c1N1CCC[C@H](CS(N)(=O)=O)C1 71899629 WADAVQQCYFBHLZ-QMMMGPOBSA-N 303.344 -0.167 5 40 DBBB Cc1nc([N+](=O)[O-])c(N2CCN(C(=O)CN(C)C)CC2)n1C 69325023 ONAJHTGNEHMGQZ-UHFFFAOYSA-N 310.358 -0.153 5 40 DBBB CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@@H]12)[C@H](C)O 247660100 RQCPSSAEPWERKH-YYMGMBILSA-N 314.402 -0.183 5 40 DBBB O=C(O)C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O 1886300 XPVHQIBEIUHSFQ-MRVPVSSYSA-N 318.263 -0.199 5 40 DBBB NC(=O)NCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 6831653 AWFSSKAHCSNFLT-UHFFFAOYSA-N 307.310 -0.088 5 40 DBBB N=C(N)NC[C@@H](C[C@H](NCc1ccccc1)C(=O)O)[N+](=O)[O-] 96316334 BYWDHWRLYVYSFJ-MNOVXSKESA-N 309.326 -0.252 5 40 DBBB biogenic,in-vitro COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)CCO 40751861 NTOVSJBXBHLVKK-UHFFFAOYSA-N 320.323 -0.421 5 40 DBBB COC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 100823038 BXZOUIOQWPXVRO-IUCAKERBSA-N 318.245 -0.415 5 40 DBBB 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O=[N+]([O-])c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1Br 4877256 AGAWDJDKUVWDJI-PQCXHMBBSA-N 324.087 -0.835 5 40 DBBB O=[N+]([O-])c1ncn(Cn2nc([N+](=O)[O-])nc2Br)n1 95116221 VPTCBKMYQZPLIZ-UHFFFAOYSA-N 319.035 -0.046 5 40 DBBB O=[N+]([O-])C(Cl)(CNCC(Cl)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 100019749 VFDVSEPFDVWDGT-UHFFFAOYSA-N 322.017 -0.532 5 40 DBBB C[C@](O)(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O 90277026 VVRJWRIGMYREGG-JTQLQIEISA-N 304.280 -0.291 5 40 DBBB O=[N+]([O-])c1ccccc1S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 2554951 SZAOZNVCHHBUDZ-VSYPEIIYSA-N 317.319 -0.513 5 40 DBBB in-vitro COCCNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1 5164817 DXWFFIXJRALDRD-UHFFFAOYSA-N 311.346 -0.223 5 40 DBBB CC(=O)OC(OC(C)=O)[C@@]1(OC(C)=O)C=C[C@H]([N+](=O)[O-])O1 5161100 OQQARHHKPBGAGA-MWLCHTKSSA-N 303.223 -0.113 5 40 DBBB in-vitro O=C(COCCO)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O 2060999749 APCJJKFBGYJLNB-NSHDSACASA-N 312.278 -0.284 5 40 DBBB 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O=C(NC[C@@H](O)CO)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 13680705 YRYSYAZHJAUSCB-ZYHUDNBSSA-N 324.337 -0.324 5 40 DBBB Cn1c(=O)[nH]c(NCCCN2CCOCC2)c([N+](=O)[O-])c1=O 19800878 ZGDJNGDVZOEARZ-UHFFFAOYSA-N 313.314 -0.884 5 40 DBBB CN1CC2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)NC2=O 4593551 ZSAHOMWWACFLPE-UHFFFAOYSA-N 304.262 -0.061 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 4255707 WVPFNBBQRHGUHM-CLPYTZEMSA-N 314.294 -0.885 5 40 DBBB O=[N+]([O-])c1ccc(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 12374665 IXFOBQXJWRLXMD-VSSNEEPJSA-N 317.319 -0.513 5 40 DBBB Cc1cc([N+](=O)[O-])ccc1N[C@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O 3999195 VCSKAKIULNIBRN-VEGXAWMVSA-N 314.294 -0.885 5 40 DBBB biogenic CC(=O)NCCNc1ccc(C(=O)NCC(=O)O)cc1[N+](=O)[O-] 13276608 YRICWHXBHUBYNO-UHFFFAOYSA-N 324.293 -0.043 5 40 DBBB CC(=O)OC(OC(C)=O)[C@@]1(OC(C)=O)C=C[C@@H]([N+](=O)[O-])O1 5161103 OQQARHHKPBGAGA-GXSJLCMTSA-N 303.223 -0.113 5 40 DBBB in-vitro O=C(O)c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])c1 3999017 NTYQLZCIRRRKCF-ZRUFSTJUSA-N 314.250 -0.856 5 40 DBBB O=[N+]([O-])c1ccc(OC[C@@H](O)CN(CCO)CCO)cc1 2297348 SOFAGXONCHXRDV-LBPRGKRZSA-N 300.311 -0.379 5 40 DBBB COC(=O)CCNC(=O)CSc1ncc([N+](=O)[O-])c(N)n1 521394962 IEHNVIOPMXYZSB-UHFFFAOYSA-N 315.311 -0.262 5 40 DBBB Nc1nc(NCCOCCO)nc(N2CCCC2)c1[N+](=O)[O-] 5217550 VBOXDJRJAOKIDM-UHFFFAOYSA-N 312.330 -0.012 5 40 DBBB O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCNCC2)cc1 36269658 HBMIMQASRXCRJF-UHFFFAOYSA-N 314.367 -0.222 5 40 DBBB