PC-Compounds ::= { { id { id cid 10648 }, 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 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 33, 10, 12, 24, 10, 13, 5, 7, 10, 17, 6, 18, 19, 8, 20, 21, 9, 11, 9, 22, 23, 14, 15, 25, 13, 26, 27, 28, 29, 16, 30, 16, 31, 32 }, order { single, 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 4, above 5, top 7, bottom 10, below 17, 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 }, conformers { { x { { 67029, 10, -4 }, { 22856, 10, -4 }, { 6676, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 32366, 10, -4 }, { 19766, 10, -4 }, { 9766, 10, -4 }, { 32366, 10, -4 }, { 41426, 10, -4 }, { 41426, 10, -4 }, { 9397, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 28753, 10, -4 }, { 32294, 10, -4 }, { 19118, 10, -4 }, { 25831, 10, -4 }, { 3702, 10, -4 }, { 10414, 10, -4 }, { 32294, 10, -4 }, { 46784, 10, -4 }, { 46784, 10, -4 }, { 77029, 10, -4 } }, y { { 2652, 10, -3 }, { 15677, 10, -4 }, { 15677, 10, -4 }, { 31554, 10, -4 }, { 36554, 10, -4 }, { 46554, 10, -4 }, { 36554, 10, -4 }, { 51554, 10, -4 }, { 46554, 10, -4 }, { 21554, 10, -4 }, { 31208, 10, -4 }, { 6166, 10, -4 }, { 6166, 10, -4 }, { 51901, 10, -4 }, { 36346, 10, -4 }, { 46763, 10, -4 }, { 28454, 10, -4 }, { 37631, 10, -4 }, { 30728, 10, -4 }, { 5238, 10, -3 }, { 45478, 10, -4 }, { 56304, 10, -4 }, { 56304, 10, -4 }, { 17592, 10, -4 }, { 25008, 10, -4 }, { 0, 10, 0 }, { 4877, 10, -4 }, { 4877, 10, -4 }, { 0, 10, 0 }, { 58101, 10, -4 }, { 33226, 10, -4 }, { 49883, 10, -4 }, { 2652, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 7, 7, 9, 11, 14, 15 }, aid2 { 10, 9, 11, 14, 15, 16, 16 } } } } } }, 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 2 }, { 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 '00000371E07300000400000000000000000000000001000000003060 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8 -9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BJORNXNYWNIWEY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "236.1080262" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H17ClN2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "236.74" }, { 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.Cl" }, { 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.Cl" }, { 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 "236.1080262" } }, count { heavy-atom 16, 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 2, tautomers 1 } } }