PC-Compounds ::= { { id { id cid 5419 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 9, 11, 23, 9, 12, 4, 6, 9, 16, 5, 17, 18, 7, 19, 20, 8, 10, 8, 21, 22, 13, 14, 26, 12, 24, 25, 27, 28, 15, 29, 15, 30, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 9, below 16, 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 }, conformers { { x { { 3675, 10, -3 }, { 2057, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 4626, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 4626, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 23291, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 42647, 10, -4 }, { 33012, 10, -4 }, { 39725, 10, -4 }, { 46188, 10, -4 }, { 17596, 10, -4 }, { 24308, 10, -4 }, { 46188, 10, -4 }, { 60678, 10, -4 }, { 60678, 10, -4 } }, y { { -13357, 10, -4 }, { -13357, 10, -4 }, { 2521, 10, -4 }, { 7521, 10, -4 }, { 17521, 10, -4 }, { 7521, 10, -4 }, { 22521, 10, -4 }, { 17521, 10, -4 }, { -7479, 10, -4 }, { 2174, 10, -4 }, { -22868, 10, -4 }, { -22868, 10, -4 }, { 22868, 10, -4 }, { 7313, 10, -4 }, { 17729, 10, -4 }, { -579, 10, -4 }, { 8598, 10, -4 }, { 1695, 10, -4 }, { 23347, 10, -4 }, { 16444, 10, -4 }, { 2727, 10, -3 }, { 2727, 10, -3 }, { -11441, 10, -4 }, { -29034, 10, -4 }, { -24157, 10, -4 }, { -4025, 10, -4 }, { -24157, 10, -4 }, { -29034, 10, -4 }, { 29067, 10, -4 }, { 4192, 10, -4 }, { 2085, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 6, 6, 8, 10, 13, 14 }, aid2 { 9, 8, 10, 13, 14, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 259, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07300000000000000000000000000000001000000003060 00000000000000C10000001C00100000000D00C11804310082C00000A002226224000200012000 000988803800880860228099119420002090008888071080C00E80000000001000000000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-tetralin-1-yl-4,5-dihydro-1H-imidazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imida zole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imida zole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imida zole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-tetralin-1-yl-2-imidazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-1 5-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BYJAVTDNIXVSPW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "200.131348519" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H16N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "200.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(C2=CC=CC=C2C1)C3=NCCN3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(C2=CC=CC=C2C1)C3=NCCN3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 244, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "200.131348519" } }, count { heavy-atom 15, 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 } } }