PC-Compounds ::= { { id { id cid 60160308 }, 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 }, element { n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 7, 8, 8, 8, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 7, 9, 26, 6, 11, 13, 9, 16, 11, 16, 6, 10, 8, 12, 23, 14, 24, 25, 10, 11, 27, 28, 29, 15, 30, 31, 32, 33, 34, 17, 18, 19, 20, 35, 21, 36, 37, 38, 39, 22, 40, 22, 41, 42 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 12, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 55443, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 5855, 10, -3 }, { 2, 10, 0 }, { 68335, 10, -4 }, { 2866, 10, -3 }, { 75013, 10, -4 }, { 71441, 10, -4 }, { 2, 10, 0 }, { 84798, 10, -4 }, { 81226, 10, -4 }, { 87905, 10, -4 }, { 2866, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 4269, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 52411, 10, -4 }, { 58344, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 73087, 10, -4 }, { 67301, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 88939, 10, -4 }, { 83152, 10, -4 }, { 93972, 10, -4 } }, y { { 15591, 10, -4 }, { -12456, 10, -4 }, { 591, 10, -4 }, { -14409, 10, -4 }, { 3638, 10, -4 }, { -4409, 10, -4 }, { 20591, 10, -4 }, { 30591, 10, -4 }, { 5591, 10, -4 }, { 591, 10, -4 }, { -9409, 10, -4 }, { 15591, 10, -4 }, { -21962, 10, -4 }, { 35591, 10, -4 }, { -24024, 10, -4 }, { -9409, 10, -4 }, { -16581, 10, -4 }, { -33529, 10, -4 }, { -14409, 10, -4 }, { -18643, 10, -4 }, { -35591, 10, -4 }, { -28148, 10, -4 }, { 14391, 10, -4 }, { 29514, 10, -4 }, { 36417, 10, -4 }, { 18691, 10, -4 }, { 2096, 10, -3 }, { 12491, 10, -4 }, { 10222, 10, -4 }, { -22835, 10, -4 }, { -28158, 10, -4 }, { 4096, 10, -3 }, { 38691, 10, -4 }, { 30222, 10, -4 }, { -10687, 10, -4 }, { -38144, 10, -4 }, { -904, 10, -3 }, { -17509, 10, -4 }, { -19778, 10, -4 }, { -14028, 10, -4 }, { -41484, 10, -4 }, { -29427, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 7, 9, 10, 15, 15, 17, 18, 20, 21 }, aid2 { 6, 11, 9, 16, 11, 16, 6, 10, 12, 10, 11, 17, 18, 20, 21, 22, 22 } } } } } }, 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 { 346, 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 '00000371E07B80000000000000000000000000000001600000003C40 0000000000005801FC00001C00180000000C28C11F0433F0BEC81000A2032662640082842F2190 A01DD8A0385498886822C0D951942408689002C888271080000E00000000000000000000000000 000000000000000000'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 "3-benzyl-5-methyl-N-sec-butyl-triazolo[4,5-d]pyrimidin-7-a mine" }, { 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 "N-butan-2-yl-5-methyl-3-(phenylmethyl)-7-triazolo[4,5-d]py rimidinamine" }, { 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 "3-benzyl-N-butan-2-yl-5-methyltriazolo[4,5-d]pyrimi din-7-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 "3-benzyl-N-butan-2-yl-5-methyltriazolo[4,5-d]pyrimidin-7-a mine" }, { 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 "N-butan-2-yl-5-methyl-3-(phenylmethyl)-[1,2,3]triazolo[4,5 -d]pyrimidin-7-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 "(3-benzyl-5-methyl-triazolo[4,5-d]pyrimidin-7-yl)-sec-buty l-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/C16H20N6/c1-4-11(2)17-15-14-16(19-12(3)18-15)22(2 1-20-14)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NJERHJVLOODWPH-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 { 34, 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 "296.17494466" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H20N6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)NC1=C2C(=NC(=N1)C)N(N=N2)CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)NC1=C2C(=NC(=N1)C)N(N=N2)CC3=CC=CC=C3" }, { 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 { 685, 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 "296.17494466" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }