smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1Cc2c(c3ccccc3c3ccccc23)C1 1709170 AWDMMAQKTSAXCH-UHFFFAOYSA-N 232.282 3.661 5 40 BHBB CC[C@H]1C[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 3066451 YOCUVURHTLTTOB-PNMZXMJCSA-N 220.380 3.506 5 40 BHBB c1ccc2c(c1)cc[n+]1c3ccccc3ccc21 1667971 FRWUGVHNBBMKRG-UHFFFAOYSA-N 230.290 3.732 5 40 BHBB O=[N+]([O-])c1ccc(-n2ccc3ccccc32)cc1 112799 MUSHEWBPWSITAT-UHFFFAOYSA-N 238.246 3.539 5 40 BHBB O=[N+]([O-])c1ccc2oc(C3CCCCC3)nc2c1 911877 DGLXHSCBBDDCLH-UHFFFAOYSA-N 246.266 3.784 5 40 BHBB CC[N+]1(CC)Cc2cc3ccccc3cc2C1 1308611 PMUZJWBDJCWXOM-UHFFFAOYSA-N 226.343 3.710 5 40 BHBB O=[N+]([O-])c1ccc2[nH]c(C3CCCCC3)nc2c1 5687394 PLKPKIIZGCWKSF-UHFFFAOYSA-N 245.282 3.519 5 40 BHBB OCCc1cccc2ccc3ccccc3c12 4974347 RFAVOBZDPQHPGU-UHFFFAOYSA-N 222.287 3.528 5 40 BHBB Cc1c([N+](=O)[O-])oc2cc3c(cc12)CCCC3 1589240 QGUPZAVUADVRDG-UHFFFAOYSA-N 231.251 3.528 5 40 BHBB Nc1cc2oc3ccccc3c2c2cccnc12 5160147 SWSGUCJJHUGGHC-UHFFFAOYSA-N 234.258 3.716 5 40 BHBB CC[C@@H]1C[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 245232595 YOCUVURHTLTTOB-DAXOMENPSA-N 220.380 3.506 5 40 BHBB biogenic c1cnc2ccc3c4cccnc4ccc3c2c1 13213570 QEVBPWGFJKJQHA-UHFFFAOYSA-N 230.270 3.936 5 40 BHBB CC[N+](CC)(CC)Cc1cc2ccccc2o1 5007617 MMYRXAHAMDCRJP-UHFFFAOYSA-N 232.347 3.809 5 40 BHBB O=[N+]([O-])c1cc(F)ccc1Sc1ccccc1 1638576 BPDDJSOPIZLNLL-UHFFFAOYSA-N 249.266 3.885 5 40 BHBB COc1ccc2ccc3ccccc3c2c1C=O 1569686 RPWCISNFEHCOTK-UHFFFAOYSA-N 236.270 3.814 5 40 BHBB Cc1cc([N+](=O)[O-])c(Cl)cc1C(F)(F)F 228975405 VGDCSFXHVXRYMA-UHFFFAOYSA-N 239.580 3.575 5 40 BHBB Cc1ccc2sc3ccccc3c(=O)c2c1 5437641 MYISVPVWAQRUTL-UHFFFAOYSA-N 226.300 3.723 5 40 BHBB CC[C@@H]1CC[N@@+]2(C)CCC3=C(CCC3)[C@@]2(C)C1 245232349 TUALWOICWDRQRR-XYPHTWIQSA-N 234.407 3.896 5 40 BHBB c1ccc2cc3nc4ccccc4nc3cc2c1 72109747 NGGAOVMKLWBCHL-UHFFFAOYSA-N 230.270 3.936 5 40 BHBB CCC[C@@H]1C[C@@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 247642626 ILSMOHRTOLDAKG-COXVUDFISA-N 234.407 3.896 5 40 BHBB CCn1c2ccccc2c2cccc([N+](=O)[O-])c21 2054116 UXDJRTJBUZQBEB-UHFFFAOYSA-N 240.262 3.723 5 40 BHBB CC[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 247692631 XEIRLELZFSWURC-XOKHGSTOSA-N 234.407 3.896 5 40 BHBB c1ccc2c3ccn4ccccc4c-3nc2c1 2580877 CMLQXZNMSSZRCH-UHFFFAOYSA-N 218.259 3.592 5 40 BHBB biogenic CC/C(=C/c1ccc2ccccc2c1)[N+](=O)[O-] 5459064 SCIDNUHADKKJGF-UVTDQMKNSA-N 227.263 3.867 5 40 BHBB C[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 245231914 MYPNHOGWHLJRIM-UHOFOFEASA-N 220.380 3.506 5 40 BHBB Cc1ccc(N(C)C2CCCCC2)c([N+](=O)[O-])c1 216772656 KAWMWBUIQSKDBC-UHFFFAOYSA-N 248.326 3.672 5 40 BHBB C[C@H]1CC(C)(C)[N+](C)(C)c2ccccc21 1304993 CFTQIMCGSIUNOW-NSHDSACASA-N 204.337 3.539 5 40 BHBB C[N+]1(C)Cc2cc3cccc(Cl)c3cc2C1 346423 AZELCKJSGMGRKQ-UHFFFAOYSA-N 232.734 3.583 5 40 BHBB O=[N+]([O-])c1cccc(CSc2ccccc2)c1 5901475 SDWCLHPHKOEENL-UHFFFAOYSA-N 245.303 3.887 5 40 BHBB C[N+](C)(C)C1(c2ccc(F)cc2)CCCCC1 1674763 IXPXRNJBYYEHIE-UHFFFAOYSA-N 236.354 3.691 5 40 BHBB O=Cc1ccc2cc3ccccc3cc2c1O 39651466 FHOKZPOKSFRTJX-UHFFFAOYSA-N 222.243 3.511 5 40 BHBB Cc1ccc(SCc2ccc([N+](=O)[O-])o2)cc1 6814809 QHEJINWLUOFRDU-UHFFFAOYSA-N 249.291 3.789 5 40 BHBB CCC[C@H]1C[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 252460833 ILSMOHRTOLDAKG-XKQJLSEDSA-N 234.407 3.896 5 40 BHBB biogenic C=Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21 2294735 FNALUOMDZYDJLK-UHFFFAOYSA-N 238.246 3.803 5 40 BHBB O=[N+]([O-])/C=C/c1ccc(-c2ccccc2)cc1 2519298 PNCOIHRUXGOUFA-ZHACJKMWSA-N 225.247 3.601 5 40 BHBB C[C@H]1C[C@@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 2132758 YVAWUUIIEPCDHH-MUWBKCKESA-N 220.380 3.506 5 40 BHBB C[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 4026735 YVAWUUIIEPCDHH-PNMZXMJCSA-N 220.380 3.506 5 40 BHBB O=[N+]([O-])c1ccc2cc(-c3ccccc3)cn2c1 1607734 MAHPGNZUNZRRFK-UHFFFAOYSA-N 238.246 3.515 5 40 BHBB Cc1ccc(CNc2ccccc2[N+](=O)[O-])cc1 19985650 PKUPFGXYCXKGJQ-UHFFFAOYSA-N 242.278 3.515 5 40 BHBB CC1=C[C@H](C)[C@H](C[N+]2(C)CCCCC2)[C@H](C)C1 4729210 AVQDCQVAUHGUCI-XHSDSOJGSA-N 236.423 3.855 5 40 BHBB CC[N+]1(CC2CCC2)CCCCCCC1 90373126 NBMOKAMDHGRYSN-UHFFFAOYSA-N 210.385 3.587 5 40 BHBB C[N+](C)(C)c1ccc(-c2ccccc2)cc1 1608871 MLXZYAUPJQFBIO-UHFFFAOYSA-N 212.316 3.550 5 40 BHBB c1cc2noc3c4cccc5noc(c(c1)c23)c54 52714 NPQSOKVVNUQQNF-UHFFFAOYSA-N 234.214 3.713 5 40 BHBB CCCc1ccc2c[n+]3ccccc3cc2c1 1713658 DCTQOAKJVWTPPQ-UHFFFAOYSA-N 222.311 3.531 5 40 BHBB O=[N+]([O-])c1ccccc1Nc1ccccc1Cl 32265141 CJQALZGBECBANO-UHFFFAOYSA-N 248.669 3.992 5 40 BHBB Cc1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1C 45957776 WJRPTNOHBBWRNU-GFCCVEGCSA-N 248.326 3.590 5 40 BHBB CC[C@H]1C[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 252463062 YOCUVURHTLTTOB-APHBMKBZSA-N 220.380 3.506 5 40 BHBB biogenic C[N+](C)(C)CCCCCC[Si](C)(C)C 195784618 CVBNVKKHTULAOF-UHFFFAOYSA-N 216.465 3.591 5 40 BHBB CCc1cc([N+](=O)[O-])ccc1NC1CCCCC1 216788309 ILORTYRPQIWYPB-UHFFFAOYSA-N 248.326 3.902 5 40 BHBB C[N+]1(C)Cc2cc3ccccc3c(Cl)c2C1 186996 OBFWWTVHVZZDTQ-UHFFFAOYSA-N 232.734 3.583 5 40 BHBB O=[N+]([O-])c1ccccc1-n1ccc2ccccc21 15079934 FEYPDHWHOMTKCV-UHFFFAOYSA-N 238.246 3.539 5 40 BHBB C[n+]1cc2c3ccccc3ccc2c2ccccc21 1565491 DIFCKGQXRKIJNA-UHFFFAOYSA-N 244.317 3.971 5 40 BHBB Cc1c(C(F)(F)F)ccc(Cl)c1[N+](=O)[O-] 2540192 WNQBBWHQWZQKQB-UHFFFAOYSA-N 239.580 3.575 5 40 BHBB O=[N+]([O-])c1ccc(NC2CCCC2)c(Cl)c1 20552443 SHQVTIDBYGUUTE-UHFFFAOYSA-N 240.690 3.603 5 40 BHBB CC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 282106 WWIPEKMAOOJOSK-UHFFFAOYSA-N 247.275 3.526 5 40 BHBB O=[N+]([O-])c1ccc(Nc2cccc(Cl)c2)cc1 5785090 YAIIWQVBUFUMSU-UHFFFAOYSA-N 248.669 3.992 5 40 BHBB Cc1ccc(Nc2ccccc2[N+](=O)[O-])cc1C 73739882 OCCYRRUQBBXQKA-UHFFFAOYSA-N 242.278 3.955 5 40 BHBB Clc1cc2cc3cccc[n+]3cc2cc1Cl 1713652 DOZCZBZOAAPDCL-UHFFFAOYSA-N 249.120 3.885 5 40 BHBB Cc1ccccc1NCc1ccccc1[N+](=O)[O-] 1873316 RBSHIUSTXRNIDJ-UHFFFAOYSA-N 242.278 3.515 5 40 BHBB CCc1ccc2[nH]c3nc4ccccc4nc3c2c1 6519762 MBWOLNGCNQCQTK-UHFFFAOYSA-N 247.301 3.827 5 40 BHBB O=C1CCCCCC[C@@H]1c1ccc([N+](=O)[O-])cc1 169800174 WEGWGUHUQAPRJN-CYBMUJFWSA-N 247.294 3.602 5 40 BHBB Cc1cc(=O)[nH]c2cc3oc4ccccc4c3cc12 8830788 PXTUEOYAGPJNRJ-UHFFFAOYSA-N 249.269 3.736 5 40 BHBB in-vitro C[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 252463092 YVAWUUIIEPCDHH-APHBMKBZSA-N 220.380 3.506 5 40 BHBB biogenic c1ccc2c(c1)sc1sc3ccccc3[n+]12 1648637 QSKKLSFYCPGCKF-UHFFFAOYSA-N 242.348 3.855 5 40 BHBB CC[C@H]1CCC[C@@H]2CCCC[C@@H]1[N+]2(C)C 71785337 OCAVUXHIHJFFPZ-IHRRRGAJSA-N 210.385 3.584 5 40 BHBB C=Cn1c2ccccc2c2nc3ccccc3nc21 2699804 YLTCIFYRTJGNDL-UHFFFAOYSA-N 245.285 3.838 5 40 BHBB COc1cc(C)c2c(ccc3ccccc32)n1 13283030 QNQCOYRAMROODY-UHFFFAOYSA-N 223.275 3.705 5 40 BHBB Cc1cc(Cl)c2ccc3cnccc3c2n1 72207040 GENVTFMVFPTUQJ-UHFFFAOYSA-N 228.682 3.745 5 40 BHBB CCC[C@H]1C[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 252460832 ILSMOHRTOLDAKG-IAOVAPTHSA-N 234.407 3.896 5 40 BHBB biogenic CCC[C@H]1C[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4023030 ILSMOHRTOLDAKG-XVMZJDAESA-N 234.407 3.896 5 40 BHBB CCC[n+]1c2ccccc2cc2ccccc21 7159396 GFDUWFOYJIWVMV-UHFFFAOYSA-N 222.311 3.691 5 40 BHBB c1ccc2c(c1)[nH]c1cc3ccncc3cc12 1726592 KSEHRXUCGLUTMA-UHFFFAOYSA-N 218.259 3.869 5 40 BHBB CCC[C@@H]1C[C@@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 247642632 ILSMOHRTOLDAKG-XOKHGSTOSA-N 234.407 3.896 5 40 BHBB CCc1nc2ccccc2c2nc3ccccc3n12 1403780 WKUBCDANAQGKKX-UHFFFAOYSA-N 247.301 3.598 5 40 BHBB O=[N+]([O-])/C(=C\c1cccs1)c1ccccc1 329424 LLQOLKRTQOSEKL-XFXZXTDPSA-N 231.276 3.523 5 40 BHBB CC1=C[C@@H](C)[C@H](C[N+]2(C)CCCCC2)[C@H](C)C1 4729213 AVQDCQVAUHGUCI-OAGGEKHMSA-N 236.423 3.855 5 40 BHBB C[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 3066446 YVAWUUIIEPCDHH-CEPMMTIFSA-N 220.380 3.506 5 40 BHBB CC(=O)c1ccc2ccc3ccc(O)cc3c2c1 1595037 YOTFZLJKMIRRNJ-UHFFFAOYSA-N 236.270 3.901 5 40 BHBB c1ccc2nc3c(nc2c1)sc1ccccc13 1870211 YJJGTGWWLRKTAI-UHFFFAOYSA-N 236.299 3.998 5 40 BHBB CCc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1 6871017 PRCYIOGBFOYIEI-UHFFFAOYSA-N 242.278 3.901 5 40 BHBB O=[N+]([O-])c1ccc(/C=C\Sc2ccccc2)o1 17106462 PWEKHPFVGYGLLQ-HJWRWDBZSA-N 247.275 3.951 5 40 BHBB CC(C)(C)c1cc([N+](C)(C)C)cc(C(C)(C)C)n1 31948087 ONZNFRWLXKJHBT-UHFFFAOYSA-N 249.422 3.873 5 40 BHBB O=Cc1c(O)ccc2ccc3ccccc3c12 1577015 COINHGUECMIFMS-UHFFFAOYSA-N 222.243 3.511 5 40 BHBB O=[N+]([O-])c1ccccc1SNc1ccccc1 1583415 ZEZOCGSJUIDEIY-UHFFFAOYSA-N 246.291 3.714 5 40 BHBB CC(C)c1ccc(C2CC2)c([N+](=O)[O-])c1 492672 YGPQDWCTSAEZKC-UHFFFAOYSA-N 205.257 3.596 5 40 BHBB CC[C@@H]1CCC[C@@H]2CCCC[C@@H]1[N+]2(C)C 71785336 OCAVUXHIHJFFPZ-RDBSUJKOSA-N 210.385 3.584 5 40 BHBB O=[N+]([O-])c1ccc2ccc3ccccc3c2c1 1699702 CPRHWWUDRYJODK-UHFFFAOYSA-N 223.231 3.901 5 40 BHBB O=[N+]([O-])c1ccc2sc(C(F)F)cc2c1 575629320 QCVCMPUVBULOGC-UHFFFAOYSA-N 229.207 3.747 5 40 BHBB C[C@@H]1C[C@@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 2132759 YVAWUUIIEPCDHH-AVPQSEQGSA-N 220.380 3.506 5 40 BHBB CC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 4061869 VIWFGNRJHKAKFA-XVMZJDAESA-N 234.407 3.896 5 40 BHBB CCC[n+]1cccc2c3ccccc3ccc21 3158378 RJPBSBOSIPQAJD-UHFFFAOYSA-N 222.311 3.691 5 40 BHBB CC(C)=CCC[C@@H](C)[N+]1(C)CCCCC1 1323049 PVERYEVKZXSMFS-CQSZACIVSA-N 210.385 3.752 5 40 BHBB biogenic C[C@@H]1C[C@@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 245232634 YVAWUUIIEPCDHH-KCXAZCMYSA-N 220.380 3.506 5 40 BHBB CON=c1c2ccccc2sc2ccccc12 4114087 YDRLVBQUPFWLQK-UHFFFAOYSA-N 241.315 3.517 5 40 BHBB O=C(O)Cc1c2ccccc2cc2ccccc12 1685683 SFWMEKYIRKVEBC-UHFFFAOYSA-N 236.270 3.620 5 40 BHBB O=c1oc2c3ccccc3c3ccccc3c2o1 1725015 GQCXDBYQHKETOZ-UHFFFAOYSA-N 236.226 3.692 5 40 BHBB C[N+]([O-])(C/C=C/c1ccccc1)c1ccccc1 1716616 FSRZVCJNCFLKLB-DHZHZOJOSA-N 239.318 3.835 5 40 BHBB Cc1ccc2[nH]c3nc4ccccc4nc3c2c1 1241426 IMTJKSASESQALZ-UHFFFAOYSA-N 233.274 3.573 5 40 BHBB Cc1ccc2c(ccc3nccc(Cl)c32)n1 218259735 MSLBQBKVXBAYTC-UHFFFAOYSA-N 228.682 3.745 5 40 BHBB O=[N+]([O-])c1ccc(/C=C/Sc2ccccc2)o1 1565743 PWEKHPFVGYGLLQ-CMDGGOBGSA-N 247.275 3.951 5 40 BHBB O=Cc1c[nH]c2ccc3c4ccccc4oc3c12 4026346 RIKAHNAAHFQHIL-UHFFFAOYSA-N 235.242 3.880 5 40 BHBB biogenic CC[C@@H]1C[C@@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 245232597 YOCUVURHTLTTOB-UHOFOFEASA-N 220.380 3.506 5 40 BHBB Cc1ccc(Oc2ccc(F)cc2)cc1[N+](=O)[O-] 4173939 XBOFAFRVJRTNDS-UHFFFAOYSA-N 247.225 3.835 5 40 BHBB CC[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 2102125 XEIRLELZFSWURC-WBTZKQGOSA-N 234.407 3.896 5 40 BHBB CC/C(=C\c1ccc2ccccc2c1)[N+](=O)[O-] 5047650 SCIDNUHADKKJGF-GXDHUFHOSA-N 227.263 3.867 5 40 BHBB Cc1cc(SC(F)(F)F)ccc1[N+](=O)[O-] 15442387 LTCOZNJOCZKXFF-UHFFFAOYSA-N 237.202 3.515 5 40 BHBB CC[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 247692625 XEIRLELZFSWURC-COXVUDFISA-N 234.407 3.896 5 40 BHBB Cc1cc([N+](=O)[O-])ccc1N(C)C1CCCCC1 216772295 PSUYBONRDQOBIW-UHFFFAOYSA-N 248.326 3.672 5 40 BHBB Cc1cc([N+](=O)[O-])ccc1NC1CCCCC1 36950014 BKOYHEXBAUOLQB-UHFFFAOYSA-N 234.299 3.648 5 40 BHBB CCCSc1cc([N+](=O)[O-])cc2[nH]ccc12 72266606 UCVOXCMQMGHJIN-UHFFFAOYSA-N 236.296 3.578 5 40 BHBB in-vitro Cc1ccc(Nc2ccc(C)cc2[N+](=O)[O-])cc1 4822701 UVEHOXUNZYGMFE-UHFFFAOYSA-N 242.278 3.955 5 40 BHBB Cc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1 4365660 AMAHTMJTDVOIFX-UHFFFAOYSA-N 228.251 3.647 5 40 BHBB CC(C)=C/C=C\c1ccc([N+](=O)[O-])cc1 95611660 SEKFPJUVFXKWGH-HYXAFXHYSA-N 203.241 3.574 5 40 BHBB CC/C(=C/c1ccc(C(C)C)cc1)[N+](=O)[O-] 5459050 MGDJODBXMTWKNC-LCYFTJDESA-N 219.284 3.838 5 40 BHBB Cc1ccccc1NCc1cccc([N+](=O)[O-])c1 92850 PZMHFEAVCWYYLO-UHFFFAOYSA-N 242.278 3.515 5 40 BHBB Clc1ccc2c(c1)[nH]c1c2nc2ccccn21 5647499 LBQQWJXSQDNNEA-UHFFFAOYSA-N 241.681 3.622 5 40 BHBB COC(=O)c1cc2ccccc2c2ccccc12 173356 ZIRPXQWFLFUQQM-UHFFFAOYSA-N 236.270 3.780 5 40 BHBB CC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 4061868 VIWFGNRJHKAKFA-ZIAVVELASA-N 234.407 3.896 5 40 BHBB Cc1ccc(-c2ccc([N+](=O)[O-])s2)cc1 2385700 OUXZNPAGKRIXKX-UHFFFAOYSA-N 219.265 3.632 5 40 BHBB O=Cc1cc2c(ccc3c4ccccc4oc23)[nH]1 4027751 FHLTUAVHOUNDIG-UHFFFAOYSA-N 235.242 3.880 5 40 BHBB biogenic O=[N+]([O-])c1ccc(-c2ccccc2)c(Cl)c1 32191796 CCRSECCNOMQGDJ-UHFFFAOYSA-N 233.654 3.915 5 40 BHBB O=[N+]([O-])c1ccc(Nc2ccccc2Cl)cc1 20198611 NNAGPYJSXQIXCB-UHFFFAOYSA-N 248.669 3.992 5 40 BHBB CC1(C)[C@@H]2CC=C(C[N+]3(C)CCCCC3)[C@@H]1C2 100740685 IUAFKUDYDXGHOE-CABCVRRESA-N 234.407 3.609 5 40 BHBB Cc1cc2nc3[nH]c4ccccc4c3nc2cc1C 1718946 SCFUIWRRMXBZFO-UHFFFAOYSA-N 247.301 3.881 5 40 BHBB O=[N+]([O-])c1ccc(S[C@H]2C=CC=CC2)cc1 16429307 KEMYSBLEJOZRGV-NSHDSACASA-N 233.292 3.572 5 40 BHBB O=[N+]([O-])c1c(Cl)cc(Cl)c2ncsc12 367557 JQXGFGJCSRTAGD-UHFFFAOYSA-N 249.078 3.511 5 40 BHBB COC(=O)c1ccc2c(ccc3ccccc32)c1 49588602 ATXRQOKSTOTYJH-UHFFFAOYSA-N 236.270 3.780 5 40 BHBB c1ccc2c(c1)[nH]c1c3ccccc3[nH]c21 78762652 XELZZMRNRUUICC-UHFFFAOYSA-N 206.248 3.802 5 40 BHBB Cc1ccc(-c2ccc(C)cc2[N+](=O)[O-])cc1 1686635 APGSMLUEVFZMTC-UHFFFAOYSA-N 227.263 3.879 5 40 BHBB Cc1cc(C)cc(Nc2ccc([N+](=O)[O-])cc2)c1 9235446 FHDACFWRGKSYIO-UHFFFAOYSA-N 242.278 3.955 5 40 BHBB O=C1CCCCCC[C@H]1c1ccc([N+](=O)[O-])cc1 169800175 WEGWGUHUQAPRJN-ZDUSSCGKSA-N 247.294 3.602 5 40 BHBB C[N+]1(Cc2cc3ccccc3o2)CCCCC1 4822585 OXHJDFPKMVGOHA-UHFFFAOYSA-N 230.331 3.563 5 40 BHBB Cc1cc(Oc2ccccc2)ccc1[N+](=O)[O-] 84105 COHVZTXZLIRSTM-UHFFFAOYSA-N 229.235 3.696 5 40 BHBB O=[N+]([O-])/C(=C/c1cccs1)c1ccccc1 4783051 LLQOLKRTQOSEKL-FMIVXFBMSA-N 231.276 3.523 5 40 BHBB Cc1ccccc1Nc1ccc([N+](=O)[O-])cc1 8416203 MZIFNHMXIOSXPR-UHFFFAOYSA-N 228.251 3.647 5 40 BHBB Cc1cc(C)cc(Nc2ccccc2[N+](=O)[O-])c1 73739888 QHCRAYKENLSZKM-UHFFFAOYSA-N 242.278 3.955 5 40 BHBB Nc1cc(N)c2ccc3cccc4ccc1c2c43 2512218 WOFKFNZIJZWWPZ-UHFFFAOYSA-N 232.286 3.748 5 40 BHBB biogenic,in-vitro c1ccc2c(c1)ccc1oc3cnoc3c12 5518522 OABFCLARSJNXIU-UHFFFAOYSA-N 209.204 3.727 5 40 BHBB CC(=O)Nc1c2ccccc2cc2ccccc12 1714568 MEQRPJCEQSUUTG-UHFFFAOYSA-N 235.286 3.951 5 40 BHBB CC1(C)[C@@H]2C[C@@H]1CC=C2C[N+]1(C)CCCCC1 100740687 IUAFKUDYDXGHOE-LSDHHAIUSA-N 234.407 3.609 5 40 BHBB biogenic CC[C@@H]1CC[N@+]2(C)CCC3=C(CCC3)[C@]2(C)C1 245232348 TUALWOICWDRQRR-XOKHGSTOSA-N 234.407 3.896 5 40 BHBB O=[N+]([O-])c1cnccc1NC1CCCCCCC1 20370265 ZOCKITVMGHZZBY-UHFFFAOYSA-N 249.314 3.515 5 40 BHBB COc1ccc2ccc3oc([N+](=O)[O-])cc3c2c1 1574601 GUDGYQZVOAXJLS-UHFFFAOYSA-N 243.218 3.503 5 40 BHBB Cc1cc2cc3ccccc3cc2cc(C)c1=O 3847100 GHLLBBHANFDRHR-UHFFFAOYSA-N 234.298 3.970 5 40 BHBB biogenic Nc1nc2c3ccccc3oc2c2ccccc12 12583801 HEMAQPDQICYTTQ-UHFFFAOYSA-N 234.258 3.716 5 40 BHBB Cc1c(Cl)c(Cl)cc([N+](=O)[O-])c1Cl 1655685 POAIFCPLVKWXFR-UHFFFAOYSA-N 240.473 3.863 5 40 BHBB O=[N+]([O-])c1ccccc1/C=C/c1ccccc1 1683888 RYJATPLJVSILLB-ZHACJKMWSA-N 225.247 3.765 5 40 BHBB C[C@H](Nc1ccccc1[N+](=O)[O-])c1cccs1 35127946 GPUSTGWHIQIPEF-VIFPVBQESA-N 248.307 3.829 5 40 BHBB O=[N+]([O-])c1cc2ccc(O)cc2c2ccccc12 1593177 YBIPHTBHFGUBBX-UHFFFAOYSA-N 239.230 3.607 5 40 BHBB C[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 3066447 MYPNHOGWHLJRIM-AVPQSEQGSA-N 220.380 3.506 5 40 BHBB CC(=O)c1ccc2c(ccc3ccccc32)c1O 1595041 SVTOBQKWKUYOHP-UHFFFAOYSA-N 236.270 3.901 5 40 BHBB Cc1ccc(Cl)c2c(=O)c3ccccc3[nH]c12 4430351 MRLAWRKEWAVSHP-UHFFFAOYSA-N 243.693 3.643 5 40 BHBB CCOc1ccc2c(c1)[N+](C)(C)C(C)(C)C=C2C 193908 ZKLDPBUXCZXVJA-UHFFFAOYSA-N 246.374 3.848 5 40 BHBB O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)cc12 15443711 PQDVHCLDYBFYSR-UHFFFAOYSA-N 238.246 3.743 5 40 BHBB CCc1cnc2c(ccc3ccc(C)nc32)c1 255190007 UIZQRTJRFPJTOP-UHFFFAOYSA-N 222.291 3.654 5 40 BHBB O=c1c2ccccc2cc2c3ccccc3ccn12 3847877 FMTKVOIBTFISBR-UHFFFAOYSA-N 245.281 3.606 5 40 BHBB biogenic O=[N+]([O-])c1ccc(Cl)c(-c2ccccc2)c1 37593950 POLMDYPZWBMABD-UHFFFAOYSA-N 233.654 3.915 5 40 BHBB CN1CCc2c(c3ccccc3c3ccccc23)C1 1594800 LARZDXAUYGGFIZ-UHFFFAOYSA-N 247.341 3.981 5 40 BHBB C[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 245232633 YVAWUUIIEPCDHH-DAXOMENPSA-N 220.380 3.506 5 40 BHBB biogenic O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)s1 2385703 AFVDKDPHRHQBBM-UHFFFAOYSA-N 239.683 3.977 5 40 BHBB CC(C)=C/C=C\c1ccccc1[N+](=O)[O-] 95611664 FNCQZNDWIJJQMI-YVMONPNESA-N 203.241 3.574 5 40 BHBB c1cc2onc3c4cccc5onc(c(c1)c23)c54 1592482 VRQGMACYSHACCO-UHFFFAOYSA-N 234.214 3.713 5 40 BHBB OCCc1cc2ccccc2c2ccccc12 1600853 WYNBKKNYJRUZOR-UHFFFAOYSA-N 222.287 3.528 5 40 BHBB C[C@H](Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 5763385 JYOYYRCYSXQWLZ-NSHDSACASA-N 243.262 3.735 5 40 BHBB CC(=O)Nc1ccc2ccc3ccccc3c2c1 401839 FSGXZFQZAIBEDS-UHFFFAOYSA-N 235.286 3.951 5 40 BHBB C[C@@H](Nc1ccccc1[N+](=O)[O-])c1cccs1 35127950 GPUSTGWHIQIPEF-SECBINFHSA-N 248.307 3.829 5 40 BHBB COc1cc2ccccc2c2cc([N+](=O)[O-])oc12 1574602 FJXJAAFKONAPKR-UHFFFAOYSA-N 243.218 3.503 5 40 BHBB in-vitro O=[N+]([O-])c1cc(F)ccc1Oc1ccccc1 34519568 ZFDSQQMBTWGBJO-UHFFFAOYSA-N 233.198 3.526 5 40 BHBB Cc1cccc(Nc2ccc([N+](=O)[O-])cc2)c1 5420057 LMPVRWVQOMNVKC-UHFFFAOYSA-N 228.251 3.647 5 40 BHBB c1ccc2cc3cc(C4CNC4)ccc3cc2c1 1857794125 SLGWMSQMPRMDIV-UHFFFAOYSA-N 233.314 3.680 5 40 BHBB O=[N+]([O-])c1ccc(-c2c[s+]cs2)cc1 5575408 AAXVCKIYNGXFFC-UHFFFAOYSA-N 224.286 3.666 5 40 BHBB CC(C)=CCC[C@H](C)[N+]1(C)CCCCC1 1323048 PVERYEVKZXSMFS-AWEZNQCLSA-N 210.385 3.752 5 40 BHBB biogenic CC1=C[C@H](C)[C@H](C[N+]2(C)CCCCC2)[C@@H](C)C1 4729212 AVQDCQVAUHGUCI-JYJNAYRXSA-N 236.423 3.855 5 40 BHBB CSc1ccccc1-c1ccccc1[N+](=O)[O-] 478172 JAFLVWLZURLDHU-UHFFFAOYSA-N 245.303 3.984 5 40 BHBB C[C@@H]1C[C@@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 245232635 YVAWUUIIEPCDHH-UHOFOFEASA-N 220.380 3.506 5 40 BHBB O=c1c2ccccc2sc2cc(F)ccc12 143278124 YESXXPJHOUAICR-UHFFFAOYSA-N 230.263 3.554 5 40 BHBB CC[C@@H]1C[C@@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 245232596 YOCUVURHTLTTOB-KCXAZCMYSA-N 220.380 3.506 5 40 BHBB O=[N+]([O-])c1cccc(-c2ccccc2Cl)c1 1722738 QACKSPAVQOIZIA-UHFFFAOYSA-N 233.654 3.915 5 40 BHBB Cc1nc2ccccc2c2ccc([N+](=O)[O-])cc12 1873170 PMAMGXAJKCCOQC-UHFFFAOYSA-N 238.246 3.605 5 40 BHBB CCC[C@@H]1C[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4023029 ILSMOHRTOLDAKG-ZIAVVELASA-N 234.407 3.896 5 40 BHBB O=C(O)Cc1cc2ccccc2c2ccccc12 6118021 LVQRNIHYWJWRMN-UHFFFAOYSA-N 236.270 3.620 5 40 BHBB CCc1cccc2[nH]c3cc([N+](=O)[O-])ccc3c12 1700219 BPKFPCLKVKNLEE-UHFFFAOYSA-N 240.262 3.792 5 40 BHBB O=[N+]([O-])c1cccc(Sc2ccccc2)c1 2575271 LHVHVBIVNJWKDK-UHFFFAOYSA-N 231.276 3.746 5 40 BHBB in-vitro Cc1ccc([N+](=O)[O-])cc1-c1ccccc1 2391835 URKOXRGLMICDRL-UHFFFAOYSA-N 213.236 3.570 5 40 BHBB C[N+](C)(C1CCCCC1)C1CCCCC1 34087415 JGDVCOZMFQSAKF-UHFFFAOYSA-N 210.385 3.728 5 40 BHBB CC(C)c1cc2ccccc2cc1[N+](=O)[O-] 146369234 LWJQBNCHHOJNHC-UHFFFAOYSA-N 215.252 3.871 5 40 BHBB C[C@@H]1CC(C)(C)[N+](C)(C)c2ccccc21 1304994 CFTQIMCGSIUNOW-LLVKDONJSA-N 204.337 3.539 5 40 BHBB O=[N+]([O-])c1cc(Cl)ccc1-c1ccccc1 1563339 LFOCMKLBBPUNHA-UHFFFAOYSA-N 233.654 3.915 5 40 BHBB O=[N+]([O-])c1ccccc1-c1ccc(Cl)cc1 1669746 OMNWKPZIFZJANV-UHFFFAOYSA-N 233.654 3.915 5 40 BHBB CSc1cc(-c2ccccc2)ccc1[N+](=O)[O-] 1722544 DBNHPPQEJPVKKL-UHFFFAOYSA-N 245.303 3.984 5 40 BHBB c1ccc2nc3[nH]c4ccccc4c3cc2c1 1847615 RDFSPMPXDYGXHP-UHFFFAOYSA-N 218.259 3.869 5 40 BHBB biogenic COC(=O)c1cccc2c1ccc1ccccc12 1871909 WCKSMVOOLJCPKJ-UHFFFAOYSA-N 236.270 3.780 5 40 BHBB CCCC[N+]12CCC(CC1(C)C)CC2(C)C 1761380 OWLXEHXWZSCHRL-UHFFFAOYSA-N 224.412 3.974 5 40 BHBB CCc1cc([N+](=O)[O-])ccc1N1CCCC[C@@H]1C 226315184 WSPQTUUPFHMDRE-NSHDSACASA-N 248.326 3.536 5 40 BHBB O=[N+]([O-])c1ccsc1/C=C/c1cccs1 480742 LDIBMMXHZOWECK-ONEGZZNKSA-N 237.305 3.888 5 40 BHBB CC(C)Sc1c(Cl)cccc1[N+](=O)[O-] 171254 MYKHRTSIOMWDFG-UHFFFAOYSA-N 231.704 3.749 5 40 BHBB C[C@H]1CC[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4595186 MYPNHOGWHLJRIM-MUWBKCKESA-N 220.380 3.506 5 40 BHBB CC1=C[C@@H](C)[C@H](C[N+]2(C)CCCCC2)[C@@H](C)C1 4729215 AVQDCQVAUHGUCI-PMPSAXMXSA-N 236.423 3.855 5 40 BHBB Clc1cc(Cl)c2c[n+]3ccccc3cc2c1 1713653 WEFMZNKBFPVACE-UHFFFAOYSA-N 249.120 3.885 5 40 BHBB O=C(O)c1cccc2c1ccc1ccccc12 1871910 KFDKNTQGTAEZGC-UHFFFAOYSA-N 222.243 3.691 5 40 BHBB in-vitro CC[C@@H]1C[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4083854 YOCUVURHTLTTOB-CEPMMTIFSA-N 220.380 3.506 5 40 BHBB CC[C@@H]1C[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 245232598 YOCUVURHTLTTOB-WQVCFCJDSA-N 220.380 3.506 5 40 BHBB biogenic CC[C@H]1C[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 252463063 YOCUVURHTLTTOB-MAZHCROVSA-N 220.380 3.506 5 40 BHBB biogenic O=[N+]([O-])c1ccc(F)c2c(Cl)csc12 228951393 NPKUGRPZCIFVDN-UHFFFAOYSA-N 231.635 3.602 5 40 BHBB c1ccc2c(c1)ncc1c3ccccc3[nH]c21 14517285 LQRUVABVXQZQMV-UHFFFAOYSA-N 218.259 3.869 5 40 BHBB biogenic,in-vitro Cc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-] 2540193 LIPQGRMXUIBTTR-UHFFFAOYSA-N 239.580 3.575 5 40 BHBB C1=CC2=CC=C3C=CC4=CC=C(C=C1)C21CC341 68568445 BHUSPGSUPCIREC-UHFFFAOYSA-N 216.283 3.792 5 40 BHBB O=Cc1cc2ccc3ccccc3c2nc1Cl 1096784 ILQXWTLCNHXZMJ-UHFFFAOYSA-N 241.677 3.854 5 40 BHBB CCc1cc([N+](=O)[O-])ccc1N1CCCC[C@H]1C 226315190 WSPQTUUPFHMDRE-LLVKDONJSA-N 248.326 3.536 5 40 BHBB O=[N+]([O-])c1ccc2cc3ccccc3cc2c1 27889678 NZWGQBVOKHEKLD-UHFFFAOYSA-N 223.231 3.901 5 40 BHBB CC[C@H]1CC[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 2102124 XEIRLELZFSWURC-CCBDSKLWSA-N 234.407 3.896 5 40 BHBB c1ccc2c(C3CNC3)c3ccccc3cc2c1 1857794083 JKXKSYCBVQFYKG-UHFFFAOYSA-N 233.314 3.680 5 40 BHBB Cc1c2c(cc3ccc(Cl)cc13)C[N+](C)(C)C2 494593 IVPIVODFEHBTTC-UHFFFAOYSA-N 246.761 3.892 5 40 BHBB O=c1oc2ccc(Cl)cc2c2ccccc12 1638387 GJAVHARCAVPCTI-UHFFFAOYSA-N 230.650 3.600 5 40 BHBB O=[N+]([O-])/C=C/c1cc2ccc3ccccc3c2[nH]1 1610212 MCLUSZHHINDIQS-BQYQJAHWSA-N 238.246 3.569 5 40 BHBB N=c1c2ccccc2cc2c3ccccc3ccn12 5766094 MJVIRTFFZAHUSX-UHFFFAOYSA-N 244.297 3.725 5 40 BHBB O=[N+]([O-])c1ccc(-c2cc3ccccc3[nH]2)cc1 552946 XQPZWUIUIIIIRL-UHFFFAOYSA-N 238.246 3.743 5 40 BHBB C[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 245232636 YVAWUUIIEPCDHH-WQVCFCJDSA-N 220.380 3.506 5 40 BHBB biogenic c1ccc2c(c1)ccc1c2ccc2cccc[n+]21 1667970 SIRGYNPPSITDKI-UHFFFAOYSA-N 230.290 3.732 5 40 BHBB CC(C)=C/C=C\c1cccc([N+](=O)[O-])c1 95611686 JWDZBSPQFCLPBD-UTCJRWHESA-N 203.241 3.574 5 40 BHBB Cn1ccc2c3[nH]c4ccccc4c3ccc21 252483247 DXZRVLJBINZGHR-UHFFFAOYSA-N 220.275 3.813 5 40 BHBB O=Cc1ccc2cc3ccccc3cc2c1 2023293 ASEMRXSTATUWKG-UHFFFAOYSA-N 206.244 3.806 5 40 BHBB CCc1c2ccccc2nc2ccccc12 34227346 CVPHOGZTLPMGBU-UHFFFAOYSA-N 207.276 3.950 5 40 BHBB c1ccc2c(c1)ccc1c2nc2ccccn21 50690 BJDLHZXTOXTTGB-UHFFFAOYSA-N 218.259 3.641 5 40 BHBB CC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4063066 XEIRLELZFSWURC-XVMZJDAESA-N 234.407 3.896 5 40 BHBB O=c1c2ccccc2[nH]c2c1ccc1ccccc12 16526065 AXBAQUKKVWVNCZ-UHFFFAOYSA-N 245.281 3.835 5 40 BHBB N#[N+]c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2 5004846 QSSXEYLJIWDCIY-UHFFFAOYSA-N 238.226 3.651 5 40 BHBB N=C(N)c1ccc2ccc3cccc4ccc1c2c34 26894893 JYJSZOYTPBWFKE-UHFFFAOYSA-N 244.297 3.868 5 40 BHBB CCC[C@H]1C[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 2090258 ILSMOHRTOLDAKG-CCBDSKLWSA-N 234.407 3.896 5 40 BHBB Cc1ccc(Nc2ccccc2[N+](=O)[O-])cc1 4371987 RJBXLPRREJWPJI-UHFFFAOYSA-N 228.251 3.647 5 40 BHBB CC1=C[C@H](C)[C@@H](C[N+]2(C)CCCCC2)[C@H](C)C1 1254964 AVQDCQVAUHGUCI-ARFHVFGLSA-N 236.423 3.855 5 40 BHBB CC[C@@H]1CCC[C@H]2CCCC[C@@H]1[N+]2(C)C 71785338 OCAVUXHIHJFFPZ-MCIONIFRSA-N 210.385 3.584 5 40 BHBB Cc1ccc2nc3[nH]c4ccccc4c3nc2c1 4359474 UNLJOTBLZKFKCF-UHFFFAOYSA-N 233.274 3.573 5 40 BHBB CC[C@@H]1CC[N@+]2(C)CCC3=C(CCC3)[C@@]2(C)C1 245232347 TUALWOICWDRQRR-KBRIMQKVSA-N 234.407 3.896 5 40 BHBB C[N+](C)(C)[C@@H](Cc1ccccc1)c1ccccc1 6519621 QTBVMSSHRJNYQG-KRWDZBQOSA-N 240.370 3.677 5 40 BHBB O=[N+]([O-])c1ccc2c(c1)Cc1c(Cl)cccc1-2 1609895 HNTADVKLXGHJRL-UHFFFAOYSA-N 245.665 3.819 5 40 BHBB c1cnc2c(c1)cn1c3ccccc3sc21 16739535 LXJJVCFFZRLTTB-UHFFFAOYSA-N 224.288 3.702 5 40 BHBB C[N+]([O-])(C/C=C\c1ccccc1)c1ccccc1 5082755 FSRZVCJNCFLKLB-FLIBITNWSA-N 239.318 3.835 5 40 BHBB CC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4063063 XEIRLELZFSWURC-ZIAVVELASA-N 234.407 3.896 5 40 BHBB C1=CC2=CC=C3C=CC=C4C=CC(=C1)[C@H]2[C@H]43 100359008 RYEGJAKJRGZBAW-WKILWMFISA-N 204.272 3.647 5 40 BHBB O=c1[nH]c2cc3ccccc3cc2c2ccccc12 8649770 PXBRUWHQRRSPTK-UHFFFAOYSA-N 245.281 3.835 5 40 BHBB Cc1ccccc1CNc1ccc([N+](=O)[O-])cc1 34981064 IOZHSSJHPAVSKA-UHFFFAOYSA-N 242.278 3.515 5 40 BHBB O=c1c2ccccc2cc2ccc3ccccc3n12 3847872 GFCQXUMPLPLNOG-UHFFFAOYSA-N 245.281 3.606 5 40 BHBB biogenic CC(C)c1cccc2nc3cccc(O)c3nc12 76495094 DTUDTEYIVINSNR-UHFFFAOYSA-N 238.290 3.612 5 40 BHBB c1ccc2c(c1)ccc1cc3cccc[n+]3cc12 1671288 XIJAZDLUTLVFIU-UHFFFAOYSA-N 230.290 3.732 5 40 BHBB C[N+]1(C)Cc2cc3ccc(Cl)cc3cc2C1 341139 ZEFSOUGMYFQRSF-UHFFFAOYSA-N 232.734 3.583 5 40 BHBB CC[C@H]1C[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 2134259 YOCUVURHTLTTOB-MUWBKCKESA-N 220.380 3.506 5 40 BHBB CC1(C)[C@H]2CC=C(C[N+]3(C)CCCCC3)[C@@H]1C2 1321742 IUAFKUDYDXGHOE-GJZGRUSLSA-N 234.407 3.609 5 40 BHBB Cc1cccc([N+](=O)[O-])c1N1CCC(C)(C)CC1 1772714844 AQKDGJSVXKVQTF-UHFFFAOYSA-N 248.326 3.530 5 40 BHBB CCC[C@@H]1C[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 247642635 ILSMOHRTOLDAKG-XYPHTWIQSA-N 234.407 3.896 5 40 BHBB biogenic C[C@@H](Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 1643337 JYOYYRCYSXQWLZ-LLVKDONJSA-N 243.262 3.735 5 40 BHBB Cc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1C 8412854 XHTTYLZHZMGVAF-UHFFFAOYSA-N 242.278 3.955 5 40 BHBB Cc1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1 873862 QJLKTGPOJYVUEU-UHFFFAOYSA-N 242.278 3.515 5 40 BHBB Cc1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 37401020 GPCDMLDYTBGBJM-UHFFFAOYSA-N 234.299 3.648 5 40 BHBB O=[N+]([O-])c1ccc(S[C@@H]2C=CC=CC2)cc1 16429310 KEMYSBLEJOZRGV-LLVKDONJSA-N 233.292 3.572 5 40 BHBB Cn1c2ccccc2c2cc3cnccc3cc21 1727284 ADIOWGGXXWASIJ-UHFFFAOYSA-N 232.286 3.880 5 40 BHBB Cc1nc2oc3ccccc3c3csc(n1)c23 34514496 IQDXFARPQRFITG-UHFFFAOYSA-N 240.287 3.899 5 40 BHBB O=[N+]([O-])/C(=C\c1ccco1)c1ccccc1Cl 1666150 XQZZLJFMWIPDNG-WQLSENKSSA-N 249.653 3.708 5 40 BHBB CC[C@H]1CC[N+]2(C)CCC3=C(CCC3)[C@]2(C)C1 4595190 TUALWOICWDRQRR-CCBDSKLWSA-N 234.407 3.896 5 40 BHBB CCC/C=C(\CC)C[N+]1(C)CCCCC1 5455071 CGWATWLQLVJDPI-GXDHUFHOSA-N 210.385 3.753 5 40 BHBB Cc1cc(N(C)C)c2ccc3ccccc3c2n1 1568217 HUZPXWOYKVNAEG-UHFFFAOYSA-N 236.318 3.762 5 40 BHBB Cc1cc2nc3ccccc3n2c2ccccc12 1273199 VPBZGPHGDZYQDE-UHFFFAOYSA-N 232.286 3.949 5 40 BHBB C[N+](C)(Cc1ccccc1F)c1ccccc1 30836077 OKRQAXIMQKOYFG-UHFFFAOYSA-N 230.306 3.593 5 40 BHBB Cc1cccc(Nc2ccccc2[N+](=O)[O-])c1 25893643 CQRSHYLDBYRSER-UHFFFAOYSA-N 228.251 3.647 5 40 BHBB O=[N+]([O-])c1cc(F)ccc1-c1ccc(F)cc1 1595359 BYZUXVJUDULKSD-UHFFFAOYSA-N 235.189 3.540 5 40 BHBB CC(=O)c1ccc2ccc3ccccc3c2c1O 1595043 MXAVAXUWUAFKAV-UHFFFAOYSA-N 236.270 3.901 5 40 BHBB CC[C@@H]1CC[N@@+]2(C)CCC3=C(CCC3)[C@]2(C)C1 245232346 TUALWOICWDRQRR-COXVUDFISA-N 234.407 3.896 5 40 BHBB CC(=O)Oc1cc2ccccc2c2ccccc12 1676778 TZFNHAUIIAFWSB-UHFFFAOYSA-N 236.270 3.918 5 40 BHBB CCc1ccc2sc3ccccc3c(=O)c2c1 5719448 YJQMXVDKXSQCDI-UHFFFAOYSA-N 240.327 3.977 5 40 BHBB O=[N+]([O-])c1cccc(/C=C\c2ccccc2)c1 5085134 NJYCKJGNJMIWCQ-KTKRTIGZSA-N 225.247 3.765 5 40 BHBB CC1=CC(C)(C)[N+](C)(C)c2ccc(C)cc21 1321568 ZIXMDVZYJGLMFN-UHFFFAOYSA-N 216.348 3.757 5 40 BHBB COC(=O)c1cccc2ccc3ccccc3c12 1871906 YFZHEMZULMTHPM-UHFFFAOYSA-N 236.270 3.780 5 40 BHBB O=[N+]([O-])c1ccc(-c2nc(C3CC3)cs2)cc1 68945748 PSYOPFYWDKSMNP-UHFFFAOYSA-N 246.291 3.596 5 40 BHBB O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)cc1 3843446 XIKRXMHWCDNQDS-UHFFFAOYSA-N 248.669 3.992 5 40 BHBB biogenic CCC[C@@H]1C[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 2090260 ILSMOHRTOLDAKG-WBTZKQGOSA-N 234.407 3.896 5 40 BHBB O=c1c2ccccc2oc2ccc(Cl)cc12 4713695 PRWJZNITVOUZBU-UHFFFAOYSA-N 230.650 3.600 5 40 BHBB CC(C)(C)CNc1cc(Cl)ccc1[N+](=O)[O-] 4703653 URSPAQQBUJWFSA-UHFFFAOYSA-N 242.706 3.706 5 40 BHBB CCCOc1ccc(C(C)(C)C)cc1[N+](=O)[O-] 87492660 RRCMXYGWDLTFKB-UHFFFAOYSA-N 237.299 3.681 5 40 BHBB CCCC[N+]1(Cc2ccccc2)CCCCC1 3159687 IGIDZTJXUZBDIV-UHFFFAOYSA-N 232.391 3.987 5 40 BHBB c1ccc2c[n+]3cc4ccccc4cc3cc2c1 1564573 QOYMVZRUELPNJJ-UHFFFAOYSA-N 230.290 3.732 5 40 BHBB c1ccc2cc3c(cc2c1)C[N+]1(CCCCC1)C3 1250216 ICJVKLVVFJNSLM-UHFFFAOYSA-N 238.354 3.854 5 40 BHBB O=[N+]([O-])c1cccc(-c2csc(C3CC3)n2)c1 28334860 NXGVRAMEBGCLNT-UHFFFAOYSA-N 246.291 3.596 5 40 BHBB c1ccc2c(c1)ccc1c3ncccc3[nH]c21 238680555 ORCVNQIKKDETER-UHFFFAOYSA-N 218.259 3.869 5 40 BHBB in-vitro Cc1ccccc1NCc1ccc([N+](=O)[O-])cc1 8701742 MMWIUQDBSFLCGS-UHFFFAOYSA-N 242.278 3.515 5 40 BHBB Cc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 34514050 MDBQOGKTFGXBCE-UHFFFAOYSA-N 242.278 3.515 5 40 BHBB CCc1ccc2ccc3ccc(CC)nc3c2n1 13220379 NHJXLNNOSPXXBR-UHFFFAOYSA-N 236.318 3.908 5 40 BHBB CC(C)(C)c1ccc2c(cc[n+]3ccccc23)c1 1579133 YBJWVTGIOFNGKM-UHFFFAOYSA-N 236.338 3.876 5 40 BHBB CCc1cc([N+](=O)[O-])ccc1NC1CCCC1 226317133 SMKOUMIAKOTFMH-UHFFFAOYSA-N 234.299 3.512 5 40 BHBB CC[C@H]1CCC[C@H]2CCCC[C@@H]1[N+]2(C)C 71785339 OCAVUXHIHJFFPZ-MJBXVCDLSA-N 210.385 3.584 5 40 BHBB O=[N+]([O-])c1cccc2c(C(F)(F)F)cccc12 6473402 PTVHKZOKYNGHQI-UHFFFAOYSA-N 241.168 3.767 5 40 BHBB C[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4024040 MYPNHOGWHLJRIM-PNMZXMJCSA-N 220.380 3.506 5 40 BHBB Cc1c(Cl)ccc2nc3ccccc3nc12 5701008 KYFRFIWISZZUBW-UHFFFAOYSA-N 228.682 3.745 5 40 BHBB Cn1c2nc3ccccc3c-2cc2ccccc21 1651170 PZIIKMBOSNKNFZ-UHFFFAOYSA-N 232.286 3.831 5 40 BHBB biogenic,in-vitro C[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 252463093 YVAWUUIIEPCDHH-MAZHCROVSA-N 220.380 3.506 5 40 BHBB biogenic C[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 245231913 MYPNHOGWHLJRIM-KCXAZCMYSA-N 220.380 3.506 5 40 BHBB O=[N+]([O-])c1ccc(Sc2cccs2)cc1 40448131 HOHQPTIRZPSYMA-UHFFFAOYSA-N 237.305 3.808 5 40 BHBB CC(C)(C)c1cc2cc([N+](=O)[O-])cc(F)c2[nH]1 71625039 YOBUTELENUBOFS-UHFFFAOYSA-N 236.246 3.513 5 40 BHBB Cc1cc(Cl)c([N+](=O)[O-])cc1C(F)(F)F 15442411 KUHLWZXQJQGDRS-UHFFFAOYSA-N 239.580 3.575 5 40 BHBB CC[C@@H]1CC[N+]2(C)CCC3=C(CCC3)[C@]2(C)C1 4595189 TUALWOICWDRQRR-WBTZKQGOSA-N 234.407 3.896 5 40 BHBB Cc1ccc([N+](=O)[O-])c(C)c1CC(C)(C)C 345387 DXGMIRNDAOYVDI-UHFFFAOYSA-N 221.300 3.800 5 40 BHBB Cc1cc(Sc2ccoc2C)ccc1[N+](=O)[O-] 96003744 RKFHGKDFVUXGAE-UHFFFAOYSA-N 249.291 3.956 5 40 BHBB CC1(C)[C@@H]2CC=C(C[N+]3(C)CCCCC3)[C@H]1C2 1321741 IUAFKUDYDXGHOE-HUUCEWRRSA-N 234.407 3.609 5 40 BHBB C/C(=C\c1csc2ccccc12)[N+](=O)[O-] 54463060 DHCIYCHXXHLHAH-SOFGYWHQSA-N 219.265 3.539 5 40 BHBB O=Cc1ccc2c(ccc3ccccc32)c1 33506069 GKROKAVBUIADBS-UHFFFAOYSA-N 206.244 3.806 5 40 BHBB CC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1O 13779578 BDOVQBSHXBPOLJ-UHFFFAOYSA-N 223.272 3.547 5 40 BHBB in-vivo CC[C@@H]1C[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 2134261 YOCUVURHTLTTOB-AVPQSEQGSA-N 220.380 3.506 5 40 BHBB O=[N+]([O-])/C=C/c1cc2c(ccc3ccccc32)[nH]1 1610208 WFXDYOURHAEHLJ-BQYQJAHWSA-N 238.246 3.569 5 40 BHBB O=c1[nH]c2ccccc2c2cc3ccccc3cc12 8649763 WOCXMRDFWDJJLR-UHFFFAOYSA-N 245.281 3.835 5 40 BHBB C[N+](C)(C)[C@H](Cc1ccccc1)c1ccccc1 1664083 QTBVMSSHRJNYQG-QGZVFWFLSA-N 240.370 3.677 5 40 BHBB c1ccc2c(c1)ccc1ccc3cccc[n+]3c12 1667969 SKNIZRSEVLHOGG-UHFFFAOYSA-N 230.290 3.732 5 40 BHBB O=[N+]([O-])c1cccc2cc(-c3ccccc3)[nH]c12 39212485 ZQFKMEVQELHDEV-UHFFFAOYSA-N 238.246 3.743 5 40 BHBB c1ccc2cc3c(ccc4cccc[n+]43)cc2c1 1667972 NMWIZMIJMTVKIA-UHFFFAOYSA-N 230.290 3.732 5 40 BHBB O=[N+]([O-])c1cc(F)c(Cl)c(Cl)c1Cl 16158156 AMVKEEYBJIRRGV-UHFFFAOYSA-N 244.436 3.694 5 40 BHBB Cc1c([N+](=O)[O-])oc2ccc3ccccc3c12 1589242 CVUUOLKFENQCEZ-UHFFFAOYSA-N 227.219 3.803 5 40 BHBB C[N+](C)(C)c1ccc2[nH]c3ccccc3c2c1 2022161 QJJLQAQRTHXNNA-UHFFFAOYSA-N 225.315 3.518 5 40 BHBB Cc1ccc(C)c(Nc2ccccc2[N+](=O)[O-])c1 4824120 FELBWBPHUOXHEE-UHFFFAOYSA-N 242.278 3.955 5 40 BHBB Cc1cc(-c2ccccc2)ccc1[N+](=O)[O-] 1843442 JQYNLODZQDADHW-UHFFFAOYSA-N 213.236 3.570 5 40 BHBB in-vitro CC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])s1 3440625 LOTZHTNRBWCOJB-UHFFFAOYSA-N 247.275 3.526 5 40 BHBB C[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4024039 MYPNHOGWHLJRIM-CEPMMTIFSA-N 220.380 3.506 5 40 BHBB O=[N+]([O-])c1ccccc1/C=C\c1ccccc1 4721750 RYJATPLJVSILLB-KHPPLWFESA-N 225.247 3.765 5 40 BHBB c1ccc2c(c1)ccc1c[n+]3ccccc3cc12 1727450 DVLIMEIZDCSZRW-UHFFFAOYSA-N 230.290 3.732 5 40 BHBB C/C(=C\c1ccc(Cl)c(Cl)c1)[N+](=O)[O-] 8602770 QLVJMAOJVUYXBE-GQCTYLIASA-N 232.066 3.631 5 40 BHBB c1ccc2c(c1)c1c(c3ccccc32)CNCC1 31959945 KGDBXIQSIOMRLB-UHFFFAOYSA-N 233.314 3.639 5 40 BHBB CCC[C@@H]1C[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 247642629 ILSMOHRTOLDAKG-KBRIMQKVSA-N 234.407 3.896 5 40 BHBB biogenic O=[N+]([O-])/C=C/c1c[nH]c2c1ccc1ccccc12 1610210 LBWYZSXJXVJXRJ-BQYQJAHWSA-N 238.246 3.569 5 40 BHBB O=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2 5742339 CLXYGCPNHLXLPD-UHFFFAOYSA-N 244.275 3.803 5 40 BHBB Cc1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C 45957774 WJRPTNOHBBWRNU-LBPRGKRZSA-N 248.326 3.590 5 40 BHBB CC1=C[C@@H](C)[C@@H](C[N+]2(C)CCCCC2)[C@H](C)C1 101155229 AVQDCQVAUHGUCI-BZUAXINKSA-N 236.423 3.855 5 40 BHBB Cc1ccc([N+](=O)[O-])c(Oc2ccccc2)c1 71784408 XHZKAYJBJAVEOE-UHFFFAOYSA-N 229.235 3.696 5 40 BHBB Cc1cc2oc3ccccc3c(=O)c2cc1C 26896206 WFUXTNINLSBTOY-UHFFFAOYSA-N 224.259 3.563 5 40 BHBB