PC-Compounds ::= { { id { id cid 70115970 }, atoms { aid { 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 3, 14, 15, 15, 18, 4, 7, 8, 5, 9, 21, 6, 22, 23, 10, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 16, 41, 42, 18, 43, 44, 17, 45, 46, 19, 47, 48, 49, 20, 50, 51, 52, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 9, below 21, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 63301, 10, -4 }, { 68301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 53301, 10, -4 }, { 73301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 55211, 10, -4 }, { 71391, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 58301, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 68671, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 53301, 10, -4 }, { 47101, 10, -4 }, { 53301, 10, -4 }, { 73301, 10, -4 }, { 79501, 10, -4 }, { 73301, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 49315, 10, -4 }, { 77288, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 54657, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 39806, 10, -4 }, { 55194, 10, -4 }, { 29806, 10, -4 }, { 19806, 10, -4 }, { 14806, 10, -4 }, { 4806, 10, -4 }, { 29806, 10, -4 }, { 29806, 10, -4 }, { 14806, 10, -4 }, { -194, 10, -4 }, { -10194, 10, -4 }, { -15194, 10, -4 }, { -25194, 10, -4 }, { 45684, 10, -4 }, { 45684, 10, -4 }, { -30194, 10, -4 }, { -40194, 10, -4 }, { 55194, 10, -4 }, { -45194, 10, -4 }, { -55194, 10, -4 }, { 22906, 10, -4 }, { 20632, 10, -4 }, { 13729, 10, -4 }, { -102, 10, -3 }, { 5882, 10, -4 }, { 36006, 10, -4 }, { 29806, 10, -4 }, { 23606, 10, -4 }, { 23606, 10, -4 }, { 29806, 10, -4 }, { 36006, 10, -4 }, { 9436, 10, -4 }, { 11706, 10, -4 }, { 20175, 10, -4 }, { 5632, 10, -4 }, { -1271, 10, -4 }, { -1602, 10, -3 }, { -9118, 10, -4 }, { -9368, 10, -4 }, { -16271, 10, -4 }, { -3102, 10, -3 }, { -24118, 10, -4 }, { 43768, 10, -4 }, { 43768, 10, -4 }, { -24368, 10, -4 }, { -31271, 10, -4 }, { -4602, 10, -3 }, { -39118, 10, -4 }, { 6021, 10, -3 }, { -39368, 10, -4 }, { -46271, 10, -4 }, { -55194, 10, -4 }, { -61394, 10, -4 }, { -55194, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic }, aid1 { 1, 1, 2, 2, 4, 14 }, aid2 { 14, 15, 15, 18, 9, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 238, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07B00000000000000000000000000000001600000000000 00000000000000018000001C00000000000D88C102042F90170C1000A0001027640000802D1112 A00940001830008048020088001400000800028000211080C00E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(1,1,2-trimethyldodecyl)imidazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,3-dimethyltridecan-2-yl)imidazole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,3-dimethyltridecan-2-yl)imidazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,3-dimethyltridecan-2-yl)imidazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,3-dimethyltridecan-2-yl)imidazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(1,1,2-trimethyldodecyl)imidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H34N2/c1-5-6-7-8-9-10-11-12-13-17(2)18(3,4)20- 15-14-19-16-20/h14-17H,5-13H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZZQAAXBZJWOJFF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 66, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.272199093" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H34N2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCC(C)C(C)(C)N1C=CN=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCC(C)C(C)(C)N1C=CN=C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 178, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.272199093" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }