PC-Compounds ::= { { id { id cid 69367654 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 8, 36, 24, 26, 25, 27, 9, 11, 13, 13, 22, 17, 22, 8, 9, 12, 28, 10, 29, 30, 31, 11, 32, 33, 34, 35, 14, 15, 16, 18, 37, 19, 38, 17, 20, 23, 21, 39, 21, 40, 24, 41, 42, 43, 25, 44, 25, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 7, below 29, parity counterclockwise, 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 }, conformers { { x { { 63118, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63465, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 54632, 10, -4 }, { 63233, 10, -4 }, { 54747, 10, -4 }, { 71951, 10, -4 }, { 72067, 10, -4 }, { 45914, 10, -4 }, { 6358, 10, -3 }, { 45799, 10, -4 }, { 37312, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 37081, 10, -4 }, { 28595, 10, -4 }, { 45981, 10, -4 }, { 28479, 10, -4 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 49298, 10, -4 }, { 68567, 10, -4 }, { 52694, 10, -4 }, { 4863, 10, -3 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 68451, 10, -4 }, { 51132, 10, -4 }, { 37384, 10, -4 }, { 37009, 10, -4 }, { 23262, 10, -4 }, { 45981, 10, -4 }, { 23074, 10, -4 }, { 77998, 10, -4 }, { 45981, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -32822, 10, -4 }, { 7522, 10, -4 }, { 27522, 10, -4 }, { -2824, 10, -4 }, { 12313, 10, -4 }, { 27868, 10, -4 }, { -17723, 10, -4 }, { -22823, 10, -4 }, { -7724, 10, -4 }, { -17924, 10, -4 }, { -7924, 10, -4 }, { -22623, 10, -4 }, { 7175, 10, -4 }, { -32622, 10, -4 }, { -17523, 10, -4 }, { 12522, 10, -4 }, { 22522, 10, -4 }, { -37522, 10, -4 }, { -22422, 10, -4 }, { 7522, 10, -4 }, { -32422, 10, -4 }, { 2273, 10, -3 }, { 27522, 10, -4 }, { 12522, 10, -4 }, { 22522, 10, -4 }, { 12522, 10, -4 }, { 37522, 10, -4 }, { -14561, 10, -4 }, { -25985, 10, -4 }, { -1874, 10, -4 }, { -873, 10, -3 }, { -23774, 10, -4 }, { -16918, 10, -4 }, { -9071, 10, -4 }, { -2123, 10, -4 }, { -35984, 10, -4 }, { -35784, 10, -4 }, { -11323, 10, -4 }, { -43721, 10, -4 }, { -19261, 10, -4 }, { 1322, 10, -4 }, { -3546, 10, -3 }, { 2585, 10, -3 }, { 33722, 10, -4 }, { 17891, 10, -4 }, { 15622, 10, -4 }, { 7152, 10, -4 }, { 37522, 10, -4 }, { 43722, 10, -4 }, { 37522, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 12, 12, 13, 14, 15, 16, 16, 17, 18, 19, 20, 23, 24 }, aid2 { 13, 22, 17, 22, 12, 1, 14, 15, 16, 18, 19, 17, 20, 23, 21, 21, 24, 25, 25 } } } } } }, 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 { 474, 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 6 }, { 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 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 '00000371E07B30000000000000000000000000000000000000003C78 81000000000000B1F400001E00000800000D1CE19E0637F6F7081600A003266364008288293122 A009D8203EEC988D3EA2C4F9DB84742A6EC01BCAE827B0D0F30EA0400102000240004080020400 048000000000000000'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 "(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidi n-4-ol" }, { 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 "(3S,4S)-1-(6,7-dimethoxy-4-quinazolinyl)-3-phenyl-4-piperi dinol" }, { 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 "(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-p henylpiperidin-4-ol" }, { 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 "(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenylpiperidin -4-ol" }, { 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 "(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidi n-4-ol" }, { 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 "(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidi n-4-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H23N3O3/c1-26-19-10-15-17(11-20(19)27-2)22-13- 23-21(15)24-9-8-18(25)16(12-24)14-6-4-3-5-7-14/h3-7,10-11,13,16,18,25H,8-9,12H 2,1-2H3/t16-,18+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MLLWGRKYYZOYGV-AEFFLSMTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "365.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(C(C3)C4=CC=CC=C4)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CC[C@@H]([C@H](C3)C4=CC=CC=C4) O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 677, 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 "365.17394160" } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }