PC-Compounds ::= { { id { id cid 69416964 }, 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, 56 }, element { o, o, o, 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 17, 19, 16, 23, 19, 5, 10, 14, 6, 7, 8, 11, 9, 30, 31, 12, 13, 12, 32, 33, 11, 15, 34, 35, 19, 36, 37, 18, 38, 16, 39, 18, 20, 21, 22, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 24, 50, 51, 25, 26, 27, 52, 28, 53, 29, 54, 29, 55, 56 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 56 }, conformers { { x { { 39514, 10, -4 }, { 108522, 10, -4 }, { 35717, 10, -4 }, { 78475, 10, -4 }, { 68475, 10, -4 }, { 65384, 10, -4 }, { 61625, 10, -4 }, { 5523, 10, -3 }, { 5142, 10, -3 }, { 81565, 10, -4 }, { 73475, 10, -4 }, { 48201, 10, -4 }, { 5225, 10, -3 }, { 85324, 10, -4 }, { 91719, 10, -4 }, { 98748, 10, -4 }, { 29757, 10, -4 }, { 95529, 10, -4 }, { 42494, 10, -4 }, { 2, 10, 0 }, { 31949, 10, -4 }, { 27565, 10, -4 }, { 115241, 10, -4 }, { 125015, 10, -4 }, { 128068, 10, -4 }, { 131735, 10, -4 }, { 137842, 10, -4 }, { 141508, 10, -4 }, { 144562, 10, -4 }, { 59361, 10, -4 }, { 66925, 10, -4 }, { 45282, 10, -4 }, { 51235, 10, -4 }, { 73475, 10, -4 }, { 42142, 10, -4 }, { 584, 10, -2 }, { 52538, 10, -4 }, { 8334, 10, -3 }, { 93566, 10, -4 }, { 9966, 10, -3 }, { 21359, 10, -4 }, { 13951, 10, -4 }, { 18641, 10, -4 }, { 37998, 10, -4 }, { 33308, 10, -4 }, { 259, 10, -2 }, { 21516, 10, -4 }, { 26206, 10, -4 }, { 33614, 10, -4 }, { 109996, 10, -4 }, { 117586, 10, -4 }, { 123902, 10, -4 }, { 129842, 10, -4 }, { 139735, 10, -4 }, { 145674, 10, -4 }, { 150621, 10, -4 } }, y { { 14508, 10, -4 }, { -12346, 10, -4 }, { -2392, 10, -4 }, { -18609, 10, -4 }, { -18609, 10, -4 }, { -9098, 10, -4 }, { -26456, 10, -4 }, { -6776, 10, -4 }, { -24369, 10, -4 }, { -9098, 10, -4 }, { -3221, 10, -4 }, { -14463, 10, -4 }, { 277, 10, -3 }, { -26456, 10, -4 }, { -6776, 10, -4 }, { -14463, 10, -4 }, { 167, 10, -2 }, { -24369, 10, -4 }, { 4962, 10, -4 }, { 18892, 10, -4 }, { 26456, 10, -4 }, { 6943, 10, -4 }, { -19752, 10, -4 }, { -17635, 10, -4 }, { -8112, 10, -4 }, { -2504, 10, -3 }, { -5996, 10, -4 }, { -22924, 10, -4 }, { -13401, 10, -4 }, { -32229, 10, -4 }, { -29674, 10, -4 }, { -25248, 10, -4 }, { -30566, 10, -4 }, { 2979, 10, -4 }, { -1315, 10, -3 }, { 3562, 10, -4 }, { 8963, 10, -4 }, { -3233, 10, -3 }, { -858, 10, -4 }, { -28993, 10, -4 }, { 24941, 10, -4 }, { 20251, 10, -4 }, { 12842, 10, -4 }, { 25097, 10, -4 }, { 32506, 10, -4 }, { 27815, 10, -4 }, { 8302, 10, -4 }, { 894, 10, -4 }, { 5584, 10, -4 }, { -23057, 10, -4 }, { -25491, 10, -4 }, { -3521, 10, -4 }, { -30944, 10, -4 }, { -92, 10, -4 }, { -27515, 10, -4 }, { -12089, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 6, 10, 10, 14, 15, 16, 24, 24, 25, 26, 27, 28 }, aid2 { 5, 10, 14, 6, 11, 11, 15, 18, 16, 18, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 602, 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 0 }, { 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 7 }, { 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 '00000371E07A30000000000000000000000000000001600000003C40 8000000000005801F000001E00000000000C4CE19E063ECEB30C1C00A80334F74C008288203122 2008D8213E6C980C26F2C4B19B863828E6C019C8E80798D9F39E00000000000000000000000000 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 "tert-butyl 2-(8-benzyloxy-3,4-dihydropyrido[1,2-a]indol-1-yl)acetate" }, { 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-(8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indol-1-yl)acet ic acid tert-butyl ester" }, { 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 "tert-butyl 2-(8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indol-1-yl)acetate" }, { 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 "tert-butyl 2-(8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indol-1-yl)acetate" }, { 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 "tert-butyl 2-(8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indol-1-yl)ethanoate" }, { 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-(8-benzoxy-3,4-dihydropyrid[1,2-a]indol-1-yl)acetic acid tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H27NO3/c1-25(2,3)29-24(27)14-19-10-7-11-23-22( 19)16-20-15-21(12-13-26(20)23)28-17-18-8-5-4-6-9-18/h4-6,8-10,12-13,15-16H,7,1 1,14,17H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JNTRTWQTYHRZNI-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 { 54, 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 "389.19909372" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H27NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)OC(=O)CC1=CCCC2=C1C=C3N2C=CC(=C3)OCC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)OC(=O)CC1=CCCC2=C1C=C3N2C=CC(=C3)OCC4=CC=CC=C4" }, { 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 { 399, 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 "389.19909372" } }, count { heavy-atom 29, 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 } } }