11419235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 2 -1 5 -1 6 -1 7 -1 8 -1 19 1 20 1 21 1 22 1 23 1 24 1 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 25 26 26 27 28 29 29 30 19 20 19 20 21 22 23 24 21 22 23 24 19 25 26 20 27 28 21 25 29 22 26 30 23 27 29 24 28 30 27 31 28 32 33 34 30 35 36 1 1 2 2 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25 13 15 27 31 1 1 26 13 28 16 32 2 1 27 14 25 17 33 2 1 28 14 18 26 34 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7.9906 3.8734 6.9564 2.8716 8.838 5.1843 5.7301 2 8.3387 6.5855 4.3071 2.5352 6.2702 4.5961 7.152 5.0032 5.8737 3.6942 7.0724 3.7804 8.1096 5.591 5.3036 2.7431 6.3871 5.3122 5.5444 4.5032 6.8426 4.0032 7.0748 5.9395 4.9198 3.7638 7.207 3.6388 0.802 -2.1893 2.1914 -0.7764 -1.4256 3.6836 -3.6836 1.3701 0.2329 2.6656 -2.6962 -0.2772 0.6011 -0.6153 -1.0288 1.9611 -1.9575 1.01 1.1982 -1.1937 -0.7405 2.7701 -2.7791 0.701 -0.434 1.01 -1.0462 0.4222 -1.947 1.9611 0.0656 1.5836 -1.6228 0.0029 -2.4486 2.4627 6 6 6 6 25 26 27 28 31 32 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 749 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718063FC00000000000000000000000000000162C000002C000000058B000000000000001C000C0000000000C100040100020040000100000001000000000000001400000800008040000000001000000800028000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,5S,9R,11S)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,5S,9R,11S)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>,5<I>S</I>,9<I>R</I>,11<I>S</I>)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.0<SUP>3,11</SUP>.0<SUP>5,9</SUP>]dodecane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,5S,9R,11S)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,5S,9R,11S)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,5S,9R,11S)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H/t1-,2+,3+,4-,5?,6? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NDYLCHGXSQOGMS-WOCYNCLHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.02281367 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6N12O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C@@H]12[C@H]3N([C@H]4[C@@H](N1[N+](=O)[O-])N(C(N4[N+](=O)[O-])C(N2[N+](=O)[O-])N3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 294 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.02281367 30 4 4 0 0 0 0 0 1 -1