PC-Compound ::= { id { id cid 463108 }, 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 }, element { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 10, 9, 17, 13, 20, 17, 36, 37, 18, 25, 7, 9, 11, 8, 12, 10, 26, 13, 14, 27, 15, 28, 16, 15, 29, 30, 19, 31, 18, 22, 21, 32, 21, 33, 34, 23, 35, 24, 38, 25, 39, 40 }, order { double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, 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, 38, 39, 40 }, conformers { { x { { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 } }, y { { 1, 10, 0 }, { -5, 10, -1 }, { 35, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 4653, 10, -4 }, { 25347, 10, -4 }, { 25, 10, -1 }, { 9792, 10, -4 }, { 20208, 10, -4 }, { 2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { 312, 10, -2 }, { -1546, 10, -4 }, { 31546, 10, -4 }, { 6671, 10, -4 }, { 23329, 10, -4 }, { 138, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 }, { -219, 10, -2 }, { -81, 10, -2 }, { 12, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { -381, 10, -2 } }, 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 }, aid1 { 1, 1, 3, 3, 5, 5, 6, 6, 6, 7, 7, 8, 11, 12, 13, 14, 16, 18, 19, 20, 22, 23, 24 }, aid2 { 9, 10, 13, 20, 18, 25, 7, 9, 11, 8, 12, 10, 14, 15, 16, 15, 19, 22, 21, 21, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 465, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371C07B80000000000000000000000000000000000000003C58B1 000000000000B1FE00001C00100000000C08C11E043DB0D2481000A00336676400828029310220 08D8203864988860E2C09191942008608002C8C8271080C00E8000000000100000000000000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N'-[3-(2-pyridyl)-1-isoquinolyl]pyridine-2-carboxamidine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N '-[3-(2-pyridinyl)-1-isoquinolinyl]-2-pyridinecarboximidamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N'-(3-pyridin-2-ylisoquinolin-1-yl)pyridine-2-carboximidamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N'-(3-pyridin-2-ylisoquinolin-1-yl)pyridine-2-carboximidamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N'-[3-(2-pyridyl)-1-isoquinolyl]picolinamidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H15N5/c21-19(17-10-4-6-12-23-17)25-20-15-8-2-1-7 -14(15)13-18(24-20)16-9-3-5-11-22-16/h1-13H,(H2,21,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VZJMIYLTPATHJF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 325132746, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H15N5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3253666, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC=CC=N3)N)C4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC=CC=N3)N)C4=CC=CC=N4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 77, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 325132746, 10, -6 } } }, count { heavy-atom 25, 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 1, tautomers 3 } }