PC-Compounds ::= { { id { id cid 67559065 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 11, 10, 11, 11, 13, 32, 14, 44, 45, 6, 7, 8, 23, 7, 24, 25, 26, 27, 9, 10, 28, 12, 29, 30, 31, 17, 18, 15, 16, 33, 19, 34, 35, 36, 37, 38, 20, 42, 21, 43, 39, 40, 41, 22, 46, 22, 47, 48 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 15, bottom 16, below 33, 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, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 33147, 10, -4 }, { 41807, 10, -4 }, { 50467, 10, -4 }, { 27918, 10, -4 }, { 15826, 10, -4 }, { 5826, 10, -4 }, { 10826, 10, -4 }, { 24486, 10, -4 }, { 24486, 10, -4 }, { 33147, 10, -4 }, { 41807, 10, -4 }, { 33147, 10, -4 }, { 59127, 10, -4 }, { 36578, 10, -4 }, { 45239, 10, -4 }, { 36578, 10, -4 }, { 59127, 10, -4 }, { 67788, 10, -4 }, { 53899, 10, -4 }, { 67788, 10, -4 }, { 76448, 10, -4 }, { 76448, 10, -4 }, { 14221, 10, -4 }, { 4749, 10, -4 }, { 0, 10, 0 }, { 6077, 10, -4 }, { 15576, 10, -4 }, { 19117, 10, -4 }, { 39347, 10, -4 }, { 33147, 10, -4 }, { 26947, 10, -4 }, { 50467, 10, -4 }, { 36578, 10, -4 }, { 49224, 10, -4 }, { 41254, 10, -4 }, { 30378, 10, -4 }, { 36578, 10, -4 }, { 42778, 10, -4 }, { 50799, 10, -4 }, { 59268, 10, -4 }, { 56999, 10, -4 }, { 53758, 10, -4 }, { 67788, 10, -4 }, { 22549, 10, -4 }, { 27918, 10, -4 }, { 67788, 10, -4 }, { 81817, 10, -4 }, { 81817, 10, -4 } }, y { { 12646, 10, -4 }, { 27646, 10, -4 }, { 12646, 10, -4 }, { 90046, 10, -4 }, { 12646, 10, -4 }, { 12646, 10, -4 }, { 3985, 10, -4 }, { 17646, 10, -4 }, { 27646, 10, -4 }, { 32646, 10, -4 }, { 17646, 10, -4 }, { 42646, 10, -4 }, { 17646, 10, -4 }, { 85046, 10, -4 }, { 90046, 10, -4 }, { 75046, 10, -4 }, { 27646, 10, -4 }, { 12646, 10, -4 }, { 85046, 10, -4 }, { 32646, 10, -4 }, { 17646, 10, -4 }, { 27646, 10, -4 }, { 18634, 10, -4 }, { 18751, 10, -4 }, { 10525, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 30746, 10, -4 }, { 42646, 10, -4 }, { 48846, 10, -4 }, { 42646, 10, -4 }, { 6446, 10, -4 }, { 91246, 10, -4 }, { 94795, 10, -4 }, { 94795, 10, -4 }, { 75046, 10, -4 }, { 68846, 10, -4 }, { 75046, 10, -4 }, { 79676, 10, -4 }, { 81946, 10, -4 }, { 90415, 10, -4 }, { 30746, 10, -4 }, { 6446, 10, -4 }, { 86946, 10, -4 }, { 96246, 10, -4 }, { 38846, 10, -4 }, { 14546, 10, -4 }, { 30746, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 8, 9, 13, 13, 14, 17, 18, 20, 21 }, aid2 { 8, 11, 10, 11, 9, 10, 17, 18, 4, 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 { 266, 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 4 }, { 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 4 }, { 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 '00000371E07B80000000000000000000000018000000000000003C40 0000000000000001C000001C00100000000D28C1160433D096C81000A001246264008280292102 A00998A0306498882822C0D9D184240868900248C8271080000C00000000000000000000000000 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 "butan-2-amine;4-cyclopropyl-6-methyl-N-phenyl-pyrimidin-2- amine" }, { 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 "2-butanamine;4-cyclopropyl-6-methyl-N-phenyl-2-pyrimidinam ine" }, { 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 "butan-2-amine;4-cyclopropyl-6-methyl-N-phenylpyrimi din-2-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 "butan-2-amine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-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 "butan-2-amine;4-cyclopropyl-6-methyl-N-phenyl-pyrimidin-2- 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 "(4-cyclopropyl-6-methyl-pyrimidin-2-yl)-phenyl-amine;sec-b utylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H15N3.C4H11N/c1-10-9-13(11-7-8-11)17-14(15-10) 16-12-5-3-2-4-6-12;1-3-4(2)5/h2-6,9,11H,7-8H2,1H3,(H,15,16,17);4H,3,5H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CGXDFCCNUOHFQD-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "298.21574685" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H26N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "298.4" }, { 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)N.CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3" }, { 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)N.CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3" }, { 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 { 638, 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 "298.21574685" } }, 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 2, tautomers -1 } } }