PC-Compounds ::= { { id { id cid 44142065 }, 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 }, element { s, o, n, n, n, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 22, 20, 26, 8, 11, 30, 8, 21, 10, 21, 8, 9, 10, 9, 12, 13, 27, 14, 15, 28, 29, 17, 18, 14, 31, 32, 16, 19, 33, 20, 34, 23, 35, 22, 25, 24, 37, 36, 24, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, 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, 41, 42, 43, 44, 45 }, conformers { { x { { 72454, 10, -4 }, { 2866, 10, -3 }, { 72125, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80727, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80611, 10, -4 }, { 88633, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 85433, 10, -4 }, { 2866, 10, -3 }, { 81301, 10, -4 }, { 75434, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 91217, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 8682, 10, -3 }, { 82915, 10, -4 }, { 6672, 10, -3 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 94551, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 71732, 10, -4 }, { 86659, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 86159, 10, -4 }, { 94803, 10, -4 }, { 96275, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -16878, 10, -4 }, { -10649, 10, -4 }, { 4005, 10, -4 }, { 19142, 10, -4 }, { 34697, 10, -4 }, { 19351, 10, -4 }, { 19351, 10, -4 }, { 14004, 10, -4 }, { 14351, 10, -4 }, { 29351, 10, -4 }, { -1095, 10, -4 }, { 14351, 10, -4 }, { 29351, 10, -4 }, { 34351, 10, -4 }, { -11094, 10, -4 }, { -17066, 10, -4 }, { 4351, 10, -4 }, { 19351, 10, -4 }, { -2654, 10, -3 }, { -649, 10, -4 }, { 29559, 10, -4 }, { -26424, 10, -4 }, { 14351, 10, -4 }, { 4351, 10, -4 }, { -34697, 10, -4 }, { -15649, 10, -4 }, { 8151, 10, -4 }, { -2242, 10, -4 }, { 4706, 10, -4 }, { 967, 10, -4 }, { 32451, 10, -4 }, { 40551, 10, -4 }, { -15218, 10, -4 }, { 1251, 10, -4 }, { 25551, 10, -4 }, { -31397, 10, -4 }, { 3268, 10, -3 }, { 17451, 10, -4 }, { 1251, 10, -4 }, { -38283, 10, -4 }, { -39755, 10, -4 }, { -31111, 10, -4 }, { -1028, 10, -3 }, { -18749, 10, -4 }, { -21019, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 10, 12, 12, 13, 15, 16, 17, 18, 19, 20, 23 }, aid2 { 15, 22, 8, 21, 10, 21, 8, 9, 10, 9, 13, 14, 17, 18, 14, 16, 19, 20, 23, 22, 24, 24 } } } } } }, 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 { 451, 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 5 }, { 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 5 }, { 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 '00000371E07B20004000000000000000000000000001200000003C60 80000000000000B1FC00001E04100000000C0CC5DE06B7F7F6C81408A403266364008388A9312A B049D8B83E6C988C2EA2E4F9DB8434286CC013E8E82790C0F00E88000300000200001000060000 040000000000000000'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 "6-(3-methoxyphenyl)-N-[(4-methyl-2-thienyl)methyl]quinazol in-4-amine" }, { 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 "6-(3-methoxyphenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-qu inazolinamine" }, { 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 "6-(3-methoxyphenyl)-N-[(4-methylthiophen-2-yl)methy l]quinazolin-4-amine" }, { 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 "6-(3-methoxyphenyl)-N-[(4-methylthiophen-2-yl)methyl]quina zolin-4-amine" }, { 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 "6-(3-methoxyphenyl)-N-[(4-methylthiophen-2-yl)methyl]quina zolin-4-amine" }, { 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 "[6-(3-methoxyphenyl)quinazolin-4-yl]-[(4-methyl-2-thienyl) methyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19N3OS/c1-14-8-18(26-12-14)11-22-21-19-10-16( 6-7-20(19)23-13-24-21)15-4-3-5-17(9-15)25-2/h3-10,12-13H,11H2,1-2H3,(H,22,23,2 4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IGSDWZIZPDDIGH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.12488341" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC" }, { 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 { 753, 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 "361.12488341" } }, count { heavy-atom 26, 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 -1 } } }