PC-Compounds ::= { { id { id cid 66739751 }, 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, 50 }, element { o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 22, 50, 17, 9, 16, 30, 12, 21, 35, 14, 17, 38, 16, 21, 21, 28, 26, 48, 49, 10, 15, 18, 23, 13, 17, 19, 13, 20, 29, 26, 31, 32, 22, 33, 27, 25, 34, 24, 36, 24, 37, 25, 39, 40, 41, 42, 43, 44, 45, 28, 46, 47 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, 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, 50 }, conformers { { x { { 54641, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 31951, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 49272, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 97942, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 129292, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 } }, y { { -369, 10, -2 }, { 131, 10, -2 }, { -69, 10, -2 }, { 231, 10, -2 }, { 281, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 231, 10, -2 }, { -169, 10, -2 }, { -219, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 231, 10, -2 }, { 231, 10, -2 }, { -219, 10, -2 }, { -19, 10, -2 }, { 231, 10, -2 }, { -319, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 131, 10, -2 }, { -319, 10, -2 }, { -169, 10, -2 }, { 431, 10, -2 }, { -369, 10, -2 }, { 281, 10, -2 }, { -69, 10, -2 }, { -19, 10, -2 }, { 169, 10, -2 }, { -38, 10, -2 }, { 1835, 10, -3 }, { 1835, 10, -3 }, { -188, 10, -2 }, { -35, 10, -1 }, { 262, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 343, 10, -2 }, { -11531, 10, -4 }, { -138, 10, -2 }, { -22269, 10, -4 }, { 493, 10, -2 }, { -431, 10, -2 }, { 3285, 10, -3 }, { 3285, 10, -3 }, { -131, 10, -2 }, { -5, 10, -1 }, { 262, 10, -2 }, { 169, 10, -2 }, { -431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 9, 10, 11, 11, 12, 12, 15, 16, 18, 19, 20, 22, 27 }, aid2 { 16, 21, 21, 28, 10, 15, 18, 13, 19, 13, 20, 22, 27, 25, 24, 24, 25, 28 } } } } } }, 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 { 493, 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 7 }, { 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 5 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 8000000000000001D000001E00100800000C0CC19A043FF696C81200A802377774008280293522 A009D8A13E6CD8886EF2C2DDD39475086ED61BC8D9A79CD8038E20000042000200004000008400 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminoethyl)-3-[[4-(5-hydroxy-2-methyl-anilino)pyrimid in-2-yl]amino]benzamide" }, { 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 "N-(2-aminoethyl)-3-[[4-(5-hydroxy-2-methylanilino)-2-pyrim idinyl]amino]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminoethyl)-3-[[4-(5-hydroxy-2-methylanilino)p yrimidin-2-yl]amino]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminoethyl)-3-[[4-(5-hydroxy-2-methylanilino)pyrimidi n-2-yl]amino]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-azanylethyl)-3-[[4-[(2-methyl-5-oxidanyl-phenyl)amino ]pyrimidin-2-yl]amino]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminoethyl)-3-[[4-(5-hydroxy-2-methyl-anilino)pyrimid in-2-yl]amino]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H22N6O2/c1-13-5-6-16(27)12-17(13)25-18-7-9-23- 20(26-18)24-15-4-2-3-14(11-15)19(28)22-10-8-21/h2-7,9,11-12,27H,8,10,21H2,1H3, (H,22,28)(H2,23,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YFLVEGBORAUNEG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.18042397" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H22N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)NCCN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)NCCN" }, { 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 { 125, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.18042397" } }, 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 1, tautomers -1 } } }