PC-Compounds ::= { { id { id cid 646118 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 23 }, aid2 { 22, 23, 7, 9, 26, 5, 7, 13, 12, 13, 19, 13, 19, 8, 11, 12, 10, 24, 25, 14, 27, 28, 15, 29, 30, 16, 17, 18, 31, 32, 33, 34, 35, 36, 20, 37, 21, 38, 39, 22, 40, 22, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 8726, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 68671, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 9346, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { 275, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -19453, 10, -4 }, { -35547, 10, -4 }, { -175, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -44, 10, -2 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { -1275, 10, -3 }, { -1275, 10, -3 }, { -17131, 10, -4 }, { -256, 10, -2 }, { -27869, 10, -4 }, { -32131, 10, -4 }, { -406, 10, -2 }, { -42869, 10, -4 }, { 13, 10, -2 }, { 256, 10, -2 }, { -275, 10, -2 }, { 94, 10, -2 }, { 337, 10, -2 }, { 375, 10, -2 }, { 437, 10, -2 }, { 375, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 14, 14, 17, 18, 20, 21 }, aid2 { 5, 7, 13, 12, 13, 19, 13, 19, 8, 12, 17, 18, 20, 21, 22, 22 } } } } } }, 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 { 361, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 6 }, { 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 '00000371E07BA0000000000000000000000000000001600000003C40 0000000000005801F000001E00180000000C0CC19E0637B696C81400A20326636400928C2B31A0 A01DD8A03E4C988C2E22C4F9DB84B4287CD813C8E82790C0800E20000000000000004000000000 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 "6-ethyl-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-[1,2,4]triaz olo[1,5-a]pyrimidin-7-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 "6-ethyl-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-[1,2,4]triaz olo[1,5-a]pyrimidin-7-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 "6-ethyl-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-[1,2, 4]triazolo[1,5-a]pyrimidin-7-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 "6-ethyl-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-[1,2,4]triaz olo[1,5-a]pyrimidin-7-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 "6-ethyl-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-[1,2,4]triaz olo[1,5-a]pyrimidin-7-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 "(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-[2 -(4-methoxyphenyl)ethyl]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/C17H21N5O/c1-4-15-12(2)21-17-19-11-20-22(17)16(15 )18-10-9-13-5-7-14(23-3)8-6-13/h5-8,11,18H,4,9-10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MJLCBZGLWGWHSA-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 { 35, 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 "311.17461031" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H21N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "311.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N2C(=NC=N2)N=C1C)NCCC3=CC=C(C=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N2C(=NC=N2)N=C1C)NCCC3=CC=C(C=C3)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 643, 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 "311.17461031" } }, count { heavy-atom 23, 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 } } }