PC-Compounds ::= { { id { id cid 68148550 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21 }, aid2 { 3, 16, 19, 21, 4, 5, 6, 8, 7, 12, 9, 22, 9, 23, 13, 24, 25, 11, 14, 17, 15, 19, 26, 27, 28, 16, 29, 18, 30, 20, 31, 32, 21, 33, 20, 34, 35, 36, 37 }, order { single, double, double, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 31629, 10, -4 }, { 40678, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 31629, 10, -4 }, { 5369, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 1403, 10, -3 }, { 4069, 10, -3 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 4069, 10, -3 }, { 32018, 10, -4 }, { 5357, 10, -4 }, { 32018, 10, -4 }, { 5357, 10, -4 }, { 40678, 10, -4 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 31558, 10, -4 }, { 0, 10, 0 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 46047, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 46047, 10, -4 }, { 32018, 10, -4 }, { 0, 10, 0 }, { 32018, 10, -4 }, { 0, 10, 0 }, { 46047, 10, -4 } }, y { { 15853, 10, -4 }, { 74654, 10, -4 }, { 212, 10, -2 }, { 312, 10, -2 }, { 162, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 36547, 10, -4 }, { 312, 10, -2 }, { 84654, 10, -4 }, { 74654, 10, -4 }, { 62, 10, -2 }, { 31408, 10, -4 }, { 90001, 10, -4 }, { 69308, 10, -4 }, { 20992, 10, -4 }, { 89654, 10, -4 }, { 84863, 10, -4 }, { 69654, 10, -4 }, { 74446, 10, -4 }, { 84654, 10, -4 }, { 424, 10, -2 }, { 181, 10, -2 }, { 42746, 10, -4 }, { 343, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 34529, 10, -4 }, { 96201, 10, -4 }, { 63108, 10, -4 }, { 17871, 10, -4 }, { 95854, 10, -4 }, { 87983, 10, -4 }, { 63454, 10, -4 }, { 71326, 10, -4 }, { 87754, 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 }, aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 10, 10, 10, 11, 11, 13, 14, 15, 17, 18 }, aid2 { 3, 16, 19, 21, 4, 5, 6, 8, 7, 9, 9, 13, 11, 14, 17, 15, 19, 16, 18, 20, 21, 20 } } } } } }, 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 { 244, 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 2 }, { 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 0 }, { 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 '00000371E07B00000000000000000000000000000000000000003C78 81000000000000B1FE00001C00000000000C08C11E043EC0F2081000A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00E80000200001200000000040000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "isoquinoline;8-methylquinoline" }, { 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 "isoquinoline;8-methylquinoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "isoquinoline;8-methylquinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "isoquinoline;8-methylquinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "isoquinoline;8-methylquinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "isoquinoline;8-methylquinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H9N.C9H7N/c1-8-4-2-5-9-6-3-7-11-10(8)9;1-2-4-9 -7-10-6-5-8(9)3-1/h2-7H,1H3;1-7H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SEJLQWBAHDPNGG-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 "272.131348519" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H16N2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C(=CC=C1)C=CC=N2.C1=CC=C2C=NC=CC2=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C(=CC=C1)C=CC=N2.C1=CC=C2C=NC=CC2=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 { 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 "272.131348519" } }, count { heavy-atom 21, 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 } } }