PC-Compounds ::= { { id { id cid 59178108 }, 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, 51, 52, 53, 54, 55, 56 }, element { n, 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, c, c, h, h, h, h, h, 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, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 8, 9, 12, 10, 11, 13, 12, 17, 16, 18, 44, 20, 25, 48, 18, 25, 18, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 38, 39, 40, 15, 41, 16, 42, 17, 43, 21, 22, 26, 22, 23, 24, 27, 45, 24, 46, 47, 28, 49, 50, 51, 52, 53, 54, 29, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 123923, 10, -4 }, { 141244, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 149904, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 153004, 10, -4 }, { 155273, 10, -4 }, { 146804, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 54641, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 57932, 10, -4 }, { 71962, 10, -4 } }, y { { 56, 10, -2 }, { 156, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { 6, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { 21426, 10, -4 }, { 14523, 10, -4 }, { -226, 10, -4 }, { 6677, 10, -4 }, { 25349, 10, -4 }, { 25349, 10, -4 }, { 15231, 10, -4 }, { 237, 10, -2 }, { 25969, 10, -4 }, { 118, 10, -2 }, { 37, 10, -2 }, { -206, 10, -2 }, { -206, 10, -2 }, { 37, 10, -2 }, { -206, 10, -2 }, { -125, 10, -2 }, { -206, 10, -2 }, { 156, 10, -2 }, { 218, 10, -2 }, { 156, 10, -2 }, { 10969, 10, -4 }, { 87, 10, -2 }, { 231, 10, -4 }, { 37, 10, -2 }, { 118, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 7, 12, 14, 15, 16, 19, 19, 20, 20, 21, 23, 25, 28 }, aid2 { 12, 17, 18, 25, 18, 29, 14, 15, 16, 17, 21, 22, 22, 23, 24, 24, 28, 29 } } } } } }, 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 { 496, 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 7 }, { 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 2 }, { 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 '00000371E07B80000000000000000000000000000000000000003C58 B100000000000001F000001C00100000000C08C11A043FF097C81000A002366764008280293112 A009D8203874988868E2C0D9D1942408689002C8C8271080800E88000040001000001000008000 200000000000000000'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 "N4-(3,4-dimethylphenyl)-N2-[6-(4-methylpiperazin-1-yl)-3-p yridyl]pyrimidine-2,4-diamine" }, { 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 "N4-(3,4-dimethylphenyl)-N2-[6-(4-methyl-1-piperazinyl)-3-p yridinyl]pyrimidine-2,4-diamine" }, { 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 "4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpip erazin-1-yl)pyridin-3-yl]pyrimidine-2,4-diamine" }, { 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 "4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)py ridin-3-yl]pyrimidine-2,4-diamine" }, { 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 "N4-(3,4-dimethylphenyl)-N2-[6-(4-methylpiperazin-1-yl)pyri din-3-yl]pyrimidine-2,4-diamine" }, { 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 "[4-(3,4-dimethylanilino)pyrimidin-2-yl]-[6-(4-methylpipera zino)-3-pyridyl]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/C22H27N7/c1-16-4-5-18(14-17(16)2)25-20-8-9-23-22( 27-20)26-19-6-7-21(24-15-19)29-12-10-28(3)11-13-29/h4-9,14-15H,10-13H2,1-3H3,( H2,23,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VVECOIQVHBAAMP-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 { 39, 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 "389.23279389" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H27N7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CN=C(C=C3)N4CCN(CC4)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CN=C(C=C3)N4CCN(CC4)C)C" }, { 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 { 692, 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 "389.23279389" } }, count { heavy-atom 29, 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 } } }