PC-Compounds ::= { { id { id cid 2037119 }, 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, 57, 58, 59, 60, 61, 62, 63 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 25, 32, 26, 33, 9, 10, 11, 9, 12, 13, 10, 13, 13, 20, 42, 20, 27, 20, 28, 34, 35, 36, 37, 14, 38, 39, 15, 40, 41, 16, 17, 18, 19, 21, 43, 22, 44, 23, 45, 24, 46, 25, 47, 25, 48, 26, 49, 26, 50, 29, 30, 29, 31, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 89282, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 54641, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 23291, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 112803, 10, -4 }, { 106603, 10, -4 }, { 100403, 10, -4 } }, y { { -475, 10, -2 }, { 425, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { -375, 10, -2 }, { 375, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -525, 10, -2 }, { 525, 10, -2 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -8577, 10, -4 }, { -1674, 10, -4 }, { 28326, 10, -4 }, { 21423, 10, -4 }, { 187, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { 163, 10, -2 }, { 406, 10, -2 }, { -356, 10, -2 }, { -356, 10, -2 }, { 244, 10, -2 }, { 487, 10, -2 }, { -56, 10, -2 }, { -175, 10, -2 }, { -237, 10, -2 }, { -175, 10, -2 }, { 17869, 10, -4 }, { 156, 10, -2 }, { 7131, 10, -4 }, { -57869, 10, -4 }, { -556, 10, -2 }, { -47131, 10, -4 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 14, 14, 15, 15, 16, 17, 18, 19, 21, 22, 23, 24, 27, 28 }, aid2 { 20, 27, 20, 28, 16, 17, 18, 19, 21, 22, 23, 24, 25, 25, 26, 26, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 608, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000000000000003C60 8100000000000001D000001E00100000000C0CC19E06339697C81400A003246264008288292122 A00998203E6C988C2E22C4F9DB8434286CC01348E82790D0020E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethylpyrimidin-2-yl)-1,3-bis[(4-methoxyphenyl)me thyl]-2,4-dihydro-1,3,5-triazin-6-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethyl-2-pyrimidinyl)-1,3-bis[(4-methoxyphenyl)me thyl]-2,4-dihydro-1,3,5-triazin-6-amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethylpyrimidin-2-yl)-1,3-bis[(4-methoxyph enyl)methyl]-2,4-dihydro-1,3,5-triazin-6-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethylpyrimidin-2-yl)-1,3-bis[(4-methoxyphenyl)me thyl]-2,4-dihydro-1,3,5-triazin-6-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethylpyrimidin-2-yl)-1,3-bis[(4-methoxyphenyl)me thyl]-2,4-dihydro-1,3,5-triazin-6-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1,3-bis(p-anisyl)-2,4-dihydro-s-triazin-6-yl]-(4,6-dimeth ylpyrimidin-2-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H30N6O2/c1-18-13-19(2)28-24(27-18)29-25-26-16- 30(14-20-5-9-22(32-3)10-6-20)17-31(25)15-21-7-11-23(33-4)12-8-21/h5-13H,14-17H 2,1-4H3,(H,26,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HHFTZXSKANTTSL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.24302422" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H30N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC(=N1)NC2=NCN(CN2CC3=CC=C(C=C3)OC)CC4=CC=C(C=C4)O C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC(=N1)NC2=NCN(CN2CC3=CC=C(C=C3)OC)CC4=CC=C(C=C4)O 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 "2021.10.14" }, value fval { 751, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.24302422" } }, count { heavy-atom 33, 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 } } }