PC-Compounds ::= { { id { id cid 69560969 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 8, 9, 36, 10, 15, 10, 17, 16, 22, 45, 6, 7, 10, 29, 8, 30, 31, 9, 32, 33, 11, 34, 12, 35, 13, 14, 37, 38, 39, 19, 40, 20, 41, 16, 18, 17, 42, 22, 23, 21, 43, 21, 44, 46, 47, 24, 25, 26, 48, 27, 49, 28, 50, 28, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 11, below 34, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 12, below 35, 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, 49, 50, 51, 52 }, conformers { { x { { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 98744, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 98744, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 10458, 10, -3 }, { 101851, 10, -4 }, { 95172, 10, -4 }, { 111636, 10, -4 }, { 98279, 10, -4 }, { 114743, 10, -4 }, { 108064, 10, -4 }, { 68671, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 45981, 10, -4 }, { 49272, 10, -4 }, { 40611, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 80622, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 10067, 10, -3 }, { 14631, 10, -4 }, { 11078, 10, -3 }, { 89106, 10, -4 }, { 115777, 10, -4 }, { 94138, 10, -4 }, { 120809, 10, -4 }, { 10999, 10, -3 } }, y { { 8689, 10, -4 }, { -1311, 10, -4 }, { -16311, 10, -4 }, { -19358, 10, -4 }, { -1311, 10, -4 }, { -6311, 10, -4 }, { 8689, 10, -4 }, { -1311, 10, -4 }, { 13689, 10, -4 }, { -6311, 10, -4 }, { -6311, 10, -4 }, { 23689, 10, -4 }, { -1311, 10, -4 }, { -16311, 10, -4 }, { -6311, 10, -4 }, { -16311, 10, -4 }, { -21311, 10, -4 }, { -3264, 10, -4 }, { -6311, 10, -4 }, { -21311, 10, -4 }, { -16311, 10, -4 }, { -11311, 10, -4 }, { 6241, 10, -4 }, { 13684, 10, -4 }, { 8304, 10, -4 }, { 2319, 10, -3 }, { 17809, 10, -4 }, { 25252, 10, -4 }, { 1789, 10, -4 }, { -11061, 10, -4 }, { -11061, 10, -4 }, { 7612, 10, -4 }, { 14515, 10, -4 }, { -7511, 10, -4 }, { 16789, 10, -4 }, { 11789, 10, -4 }, { 23689, 10, -4 }, { 29889, 10, -4 }, { 23689, 10, -4 }, { 4889, 10, -4 }, { -19411, 10, -4 }, { -27511, 10, -4 }, { -3211, 10, -4 }, { -27511, 10, -4 }, { -25252, 10, -4 }, { -19411, 10, -4 }, { -11311, 10, -4 }, { 12406, 10, -4 }, { 3689, 10, -4 }, { 27804, 10, -4 }, { 19087, 10, -4 }, { 31145, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 8, 9, 11, 11, 13, 14, 15, 15, 16, 18, 19, 20, 23, 23, 24, 25, 26, 27 }, aid2 { 10, 15, 10, 17, 16, 22, 10, 11, 12, 13, 14, 19, 20, 16, 18, 17, 22, 21, 21, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 499, 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 3 }, { 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 3 }, { 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 '00000371E07B80000000000000000000000000000001600000003C78 8100000000005801FC00001C00100000000D28C11F043FD0B6C99000A0033667640082802D3112 A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E80000000000000000000000000 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 "2-(2-methyl-6-phenyl-4-piperidyl)-7-phenyl-5H-pyrrolo[3,2- d]pyrimidine" }, { 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-(2-methyl-6-phenyl-4-piperidinyl)-7-phenyl-5H-pyrrolo[3, 2-d]pyrimidine" }, { 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 "2-(2-methyl-6-phenylpiperidin-4-yl)-7-phenyl-5H-pyr rolo[3,2-d]pyrimidine" }, { 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 "2-(2-methyl-6-phenylpiperidin-4-yl)-7-phenyl-5H-pyrrolo[3, 2-d]pyrimidine" }, { 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 "2-(2-methyl-6-phenyl-piperidin-4-yl)-7-phenyl-5H-pyrrolo[3 ,2-d]pyrimidine" }, { 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 "2-(2-methyl-6-phenyl-4-piperidyl)-7-phenyl-5H-pyrrolo[3,2- d]pyrimidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H24N4/c1-16-12-19(13-21(27-16)18-10-6-3-7-11-1 8)24-26-15-22-23(28-24)20(14-25-22)17-8-4-2-5-9-17/h2-11,14-16,19,21,25,27H,12 -13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IKKNIVPHVVAAAZ-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 { 42, 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 "368.20009678" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H24N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CC(N1)C2=CC=CC=C2)C3=NC=C4C(=N3)C(=CN4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CC(N1)C2=CC=CC=C2)C3=NC=C4C(=N3)C(=CN4)C5=CC=CC=C5" }, { 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 { 536, 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 "368.20009678" } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }