PC-Compounds ::= { { id { id cid 44655390 }, 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, 48, 49 }, element { cl, o, n, n, n, n, 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, h, h }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 11, 7, 8, 9, 29, 9, 14, 13, 14, 14, 18, 40, 10, 30, 31, 11, 32, 33, 12, 34, 35, 36, 37, 13, 15, 16, 17, 38, 19, 39, 19, 41, 20, 22, 42, 21, 23, 24, 26, 25, 43, 27, 44, 25, 45, 46, 28, 47, 28, 48, 49 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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, 48, 49 }, conformers { { x { { 101625, 10, -4 }, { 22018, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 22018, 10, -4 }, { 37018, 10, -4 }, { 32018, 10, -4 }, { 17018, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 5357, 10, -4 }, { 49338, 10, -4 }, { 5357, 10, -4 }, { 57998, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 66938, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 66938, 10, -4 }, { 75999, 10, -4 }, { 75999, 10, -4 }, { 40678, 10, -4 }, { 23094, 10, -4 }, { 16192, 10, -4 }, { 41767, 10, -4 }, { 41767, 10, -4 }, { 12268, 10, -4 }, { 12268, 10, -4 }, { 30941, 10, -4 }, { 37844, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 54708, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 35309, 10, -4 }, { 66866, 10, -4 }, { 49338, 10, -4 }, { 35309, 10, -4 }, { 66866, 10, -4 }, { 81356, 10, -4 }, { 81356, 10, -4 } }, y { { 42453, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 38426, 10, -4 }, { 53426, 10, -4 }, { 53426, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 33426, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 38426, 10, -4 }, { 48426, 10, -4 }, { 48426, 10, -4 }, { 3308, 10, -3 }, { 53773, 10, -4 }, { 38218, 10, -4 }, { 63426, 10, -4 }, { 48634, 10, -4 }, { 68426, 10, -4 }, { 78426, 10, -4 }, { 68426, 10, -4 }, { 6308, 10, -3 }, { 83426, 10, -4 }, { 78426, 10, -4 }, { 83773, 10, -4 }, { 68218, 10, -4 }, { 78634, 10, -4 }, { 28426, 10, -4 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 2688, 10, -3 }, { 59972, 10, -4 }, { 50326, 10, -4 }, { 35098, 10, -4 }, { 51755, 10, -4 }, { 65326, 10, -4 }, { 5688, 10, -3 }, { 89626, 10, -4 }, { 81526, 10, -4 }, { 89972, 10, -4 }, { 65098, 10, -4 }, { 81755, 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 { 4, 4, 5, 5, 9, 12, 12, 13, 15, 16, 17, 18, 18, 20, 20, 21, 21, 22, 23, 24, 26, 27 }, aid2 { 9, 14, 13, 14, 12, 13, 15, 16, 17, 19, 19, 20, 22, 21, 23, 24, 26, 25, 27, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 483, 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 5 }, { 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 2 }, { 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 3 }, { 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 '00000371E07BA0000400000000000000000000000000000000003C78 C1020000000000F1F400001E00100000000C08E19E0631F0F7C81400A003266264008280292102 A00998A03864988A28A2C0D9D1872408689002D8C8271080800E80000040001200000000008000 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 "4-morpholin-4-ium-4-yl-N-(1-naphthyl)quinazolin-2-amine;ch loride" }, { 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 "4-(4-morpholin-4-iumyl)-N-(1-naphthalenyl)-2-quinazolinami ne;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-morpholin-4-ium-4-yl-N-naphthalen-1-ylquinazolin- 2-amine;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-morpholin-4-ium-4-yl-N-naphthalen-1-ylquinazolin-2-amine ;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-morpholin-4-ium-4-yl-N-naphthalen-1-yl-quinazolin-2-amin e;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-morpholin-4-ium-4-ylquinazolin-2-yl)-(1-naphthyl)amine; chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H20N4O.ClH/c1-2-8-17-16(6-1)7-5-11-19(17)23-22 -24-20-10-4-3-9-18(20)21(25-22)26-12-14-27-15-13-26;/h1-11H,12-15H2,(H,23,24,2 5);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YGFAZWSEGJFTAZ-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 "392.1403890" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H21ClN4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1COCC[NH+]1C2=NC(=NC3=CC=CC=C32)NC4=CC=CC5=CC=CC=C54.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1COCC[NH+]1C2=NC(=NC3=CC=CC=C32)NC4=CC=CC5=CC=CC=C54.[Cl-]" }, { 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 { 515, 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 "392.1403890" } }, 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 } } }