61101 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 2 9 11 4 10 14 6 13 12 9 12 14 10 11 13 15 16 17 18 21 22 19 20 23 24 25 26 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 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 2 2.342 3.0588 3.9248 6.5087 6.7675 4.6614 4.4026 2.6428 3.0588 3.3268 6.0604 5.5428 4.7909 2.7653 2.0841 2.462 2.7355 6.5967 5.8974 3.8382 3.0924 5.821 5.0564 5.0197 5.3942 -0.869 -1.8086 1.4823 1.9823 -1.6645 -0.6986 -0.0003 -0.9662 -0.1029 0.4823 -1.9823 0.0085 -1.9234 1.4823 0.5049 0.1659 0.6502 -0.0467 0.3196 0.6067 -2.3328 -2.5563 -2.4774 -2.3078 2.0585 1.3394 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371C0633800000000000000000000000000000000000000000000000000000000B000000016000004000000000000060000030000000000000000000000000000000000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,8,9,12,13-hexaoxa-1,6-diazabicyclo[4.4.4]tetradecane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,8,9,12,13-hexaoxa-1,6-diazabicyclo[4.4.4]tetradecane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,8,9,12,13-hexaoxa-1,6-diazabicyclo[4.4.4]tetradecane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,8,9,12,13-hexaoxa-1,6-diazabicyclo[4.4.4]tetradecane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,8,9,12,13-hexaoxa-1,6-diazabicyclo[4.4.4]tetradecane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,8,9,12,13-hexaoxa-1,6-diazabicyclo[4.4.4]tetradecane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12N2O6/c1-7-2-11-13-5-8(4-10-9-1)6-14-12-3-7/h1-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HMWPNDNFTFSCEB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.06953611 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1N2COOCN(COO1)COOC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1N2COOCN(COO1)COOC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.06953611 14 0 0 0 0 0 0 0 1 -1