PC-Compounds ::= { { id { id cid 69633885 }, 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 }, element { cl, n, n, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 47, 6, 23, 7, 24, 6, 8, 12, 7, 8, 13, 9, 10, 29, 14, 16, 15, 17, 12, 13, 18, 30, 31, 19, 21, 20, 22, 25, 32, 26, 33, 34, 35, 36, 23, 37, 24, 38, 27, 39, 28, 40, 41, 42, 27, 43, 28, 44, 45, 46 }, order { single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 82969, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 22411, 10, -4 }, { 3179, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 22411, 10, -4 }, { 13869, 10, -4 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 1335, 10, -3 }, { 3187, 10, -3 }, { 1335, 10, -3 }, { 22849, 10, -4 }, { 25981, 10, -4 }, { 5404, 10, -3 }, { 4001, 10, -3 }, { 22482, 10, -4 }, { 37123, 10, -4 }, { 54231, 10, -4 }, { 627, 10, -2 }, { 60431, 10, -4 }, { 4001, 10, -3 }, { 0, 10, 0 }, { 22482, 10, -4 }, { 8464, 10, -4 }, { 5404, 10, -3 }, { 0, 10, 0 }, { 7993, 10, -4 }, { 37251, 10, -4 }, { 7993, 10, -4 }, { 22826, 10, -4 }, { 92969, 10, -4 } }, y { { 44186, 10, -4 }, { 71893, 10, -4 }, { 41893, 10, -4 }, { 56893, 10, -4 }, { 41893, 10, -4 }, { 66893, 10, -4 }, { 36893, 10, -4 }, { 51893, 10, -4 }, { 71893, 10, -4 }, { 26893, 10, -4 }, { 41893, 10, -4 }, { 51893, 10, -4 }, { 36893, 10, -4 }, { 81893, 10, -4 }, { 21893, 10, -4 }, { 66546, 10, -4 }, { 21824, 10, -4 }, { 36893, 10, -4 }, { 86893, 10, -4 }, { 26893, 10, -4 }, { 87239, 10, -4 }, { 11478, 10, -4 }, { 81893, 10, -4 }, { 36893, 10, -4 }, { 71684, 10, -4 }, { 11408, 10, -4 }, { 82101, 10, -4 }, { 62, 10, -2 }, { 54993, 10, -4 }, { 54993, 10, -4 }, { 30693, 10, -4 }, { 60346, 10, -4 }, { 24986, 10, -4 }, { 31523, 10, -4 }, { 33793, 10, -4 }, { 42262, 10, -4 }, { 93093, 10, -4 }, { 23793, 10, -4 }, { 93439, 10, -4 }, { 844, 10, -3 }, { 84993, 10, -4 }, { 39993, 10, -4 }, { 68564, 10, -4 }, { 8329, 10, -4 }, { 85221, 10, -4 }, { 0, 10, 0 }, { 44186, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 9, 10, 10, 11, 11, 14, 14, 15, 15, 16, 17, 19, 20, 21, 22, 25, 26 }, aid2 { 6, 23, 7, 24, 8, 12, 8, 13, 9, 10, 14, 16, 15, 17, 12, 13, 19, 21, 20, 22, 25, 26, 23, 24, 27, 28, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 449, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371E07B00000400000000000000000000000000000000003C78 C1020000000000B1FE00001C00000000000C08C11E043E80D2081000A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00E80000200001000000000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[3-(1-isoquinolyl)-5-methyl-phenyl]isoquinoline;hydrochl oride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[3-(1-isoquinolinyl)-5-methylphenyl]isoquinoline;hydroch loride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(3-isoquinolin-1-yl-5-methylphenyl)isoquinoline;hydrochl oride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(3-isoquinolin-1-yl-5-methylphenyl)isoquinoline;hydrochl oride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(3-isoquinolin-1-yl-5-methyl-phenyl)isoquinoline;hydroch loride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[3-(1-isoquinolyl)-5-methyl-phenyl]isoquinoline;hydrochl oride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H18N2.ClH/c1-17-14-20(24-22-8-4-2-6-18(22)10-1 2-26-24)16-21(15-17)25-23-9-5-3-7-19(23)11-13-27-25;/h2-16H,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BUNOLROJMZWMMQ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.1236763" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H19ClN2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)C2=NC=CC3=CC=CC=C32)C4=NC=CC5=CC=CC=C54.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)C2=NC=CC3=CC=CC=C32)C4=NC=CC5=CC=CC=C54.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 258, 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 "382.1236763" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }