PC-Compounds ::= { { id { id cid 60167834 }, 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 }, element { 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, 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, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 8, 10, 9, 13, 36, 12, 17, 13, 16, 16, 21, 7, 8, 9, 29, 30, 31, 32, 33, 34, 35, 11, 12, 15, 37, 38, 14, 21, 22, 17, 39, 19, 40, 20, 23, 24, 41, 20, 26, 25, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 27, 52, 28, 53, 28, 54, 55 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 75549, 10, -4 }, { 2866, 10, -3 }, { 92869, 10, -4 }, { 101529, 10, -4 }, { 58228, 10, -4 }, { 5564, 10, -3 }, { 48569, 10, -4 }, { 66888, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 84209, 10, -4 }, { 84209, 10, -4 }, { 2, 10, 0 }, { 101529, 10, -4 }, { 2, 10, 0 }, { 101529, 10, -4 }, { 11019, 10, -3 }, { 11019, 10, -3 }, { 92869, 10, -4 }, { 75549, 10, -4 }, { 101529, 10, -4 }, { 92869, 10, -4 }, { 11885, 10, -3 }, { 11885, 10, -3 }, { 12751, 10, -3 }, { 12751, 10, -3 }, { 63147, 10, -4 }, { 54035, 10, -4 }, { 61629, 10, -4 }, { 50174, 10, -4 }, { 4258, 10, -3 }, { 70874, 10, -4 }, { 62903, 10, -4 }, { 75549, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 106899, 10, -4 }, { 92869, 10, -4 }, { 78649, 10, -4 }, { 70179, 10, -4 }, { 72449, 10, -4 }, { 9533, 10, -3 }, { 101529, 10, -4 }, { 107729, 10, -4 }, { 95969, 10, -4 }, { 875, 10, -2 }, { 89769, 10, -4 }, { 11885, 10, -3 }, { 11885, 10, -3 }, { 13288, 10, -3 }, { 13288, 10, -3 } }, y { { -3536, 10, -4 }, { 3536, 10, -4 }, { -23535, 10, -4 }, { 3536, 10, -4 }, { 18536, 10, -4 }, { 3536, 10, -4 }, { -6124, 10, -4 }, { 6124, 10, -4 }, { 8536, 10, -4 }, { -8536, 10, -4 }, { -3536, 10, -4 }, { -18536, 10, -4 }, { 8536, 10, -4 }, { 18536, 10, -4 }, { -8536, 10, -4 }, { 8536, 10, -4 }, { -18536, 10, -4 }, { -11464, 10, -4 }, { 3536, 10, -4 }, { -6464, 10, -4 }, { 23535, 10, -4 }, { 23535, 10, -4 }, { -21465, 10, -4 }, { -6464, 10, -4 }, { -11464, 10, -4 }, { 8536, 10, -4 }, { -6464, 10, -4 }, { 3536, 10, -4 }, { -239, 10, -4 }, { -12112, 10, -4 }, { -7728, 10, -4 }, { 12112, 10, -4 }, { 7728, 10, -4 }, { 13285, 10, -4 }, { 13285, 10, -4 }, { -2664, 10, -4 }, { 2664, 10, -4 }, { -21636, 10, -4 }, { -5436, 10, -4 }, { -21636, 10, -4 }, { -14564, 10, -4 }, { 29736, 10, -4 }, { 28905, 10, -4 }, { 26636, 10, -4 }, { 18166, 10, -4 }, { -21465, 10, -4 }, { -27664, 10, -4 }, { -21465, 10, -4 }, { -1095, 10, -4 }, { -3364, 10, -4 }, { -11834, 10, -4 }, { -17664, 10, -4 }, { 14736, 10, -4 }, { -9564, 10, -4 }, { 6636, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 10, 10, 11, 13, 14, 15, 19, 19, 20, 25, 26, 27 }, aid2 { 12, 17, 13, 16, 16, 21, 11, 12, 15, 14, 21, 17, 20, 26, 25, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 478, 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 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 "2021.05.07" }, value binary '00000371E07B80000000000000000000000000005800000000003C58 8000000000000001F000001C00100000000D08C11B043FF097C81000A002366764008280293112 A009D8A03874988868E2C0D9D1942408689002C8C8271080C00E80000000001000000000000000 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 "2-(2-isopropylphenyl)-5-methyl-N-[[1-(3-pyridyl)azetidin-3 -yl]methyl]pyrimidin-4-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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[1-(3-pyridinyl)-3-aze tidinyl]methyl]-4-pyrimidinamine" }, { 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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-yl azetidin-3-yl)methyl]pyrimidin-4-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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylazetidi n-3-yl)methyl]pyrimidin-4-amine" }, { 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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylazetidi n-3-yl)methyl]pyrimidin-4-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 "(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[[1-(3-pyridyl)azeti din-3-yl]methyl]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/C23H27N5/c1-16(2)20-8-4-5-9-21(20)23-25-11-17(3)2 2(27-23)26-12-18-14-28(15-18)19-7-6-10-24-13-19/h4-11,13,16,18H,12,14-15H2,1-3 H3,(H,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 "JGXLDSUKBYSMGK-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 { 45, 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 "373.22664588" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(N=C1NCC2CN(C2)C3=CN=CC=C3)C4=CC=CC=C4C(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=CN=C(N=C1NCC2CN(C2)C3=CN=CC=C3)C4=CC=CC=C4C(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 { 539, 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 "373.22664588" } }, count { heavy-atom 28, 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 } } }