PC-Compounds ::= { { id { id cid 62061 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 24, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 30, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33 }, aid2 { 22, 23, 28, 29, 29, 32, 74, 33, 75, 20, 22, 21, 23, 11, 12, 13, 34, 11, 14, 15, 35, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 20, 46, 47, 20, 48, 49, 21, 50, 51, 21, 52, 53, 54, 55, 25, 26, 56, 57, 27, 58, 59, 28, 60, 61, 29, 62, 63, 64, 65, 31, 32, 66, 67, 33, 68, 69, 70, 71, 72, 73 }, order { double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 7404, 10, -3 }, { 126002, 10, -4 }, { 100024, 10, -4 }, { 83196, 10, -4 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 9136, 10, -3 }, { 126002, 10, -4 }, { 9136, 10, -3 }, { 100021, 10, -4 }, { 9136, 10, -3 }, { 100021, 10, -4 }, { 827, 10, -2 }, { 108681, 10, -4 }, { 100021, 10, -4 }, { 100021, 10, -4 }, { 827, 10, -2 }, { 117341, 10, -4 }, { 108681, 10, -4 }, { 9136, 10, -3 }, { 117341, 10, -4 }, { 827, 10, -2 }, { 126002, 10, -4 }, { 105024, 10, -4 }, { 95024, 10, -4 }, { 111259, 10, -4 }, { 88789, 10, -4 }, { 109034, 10, -4 }, { 91015, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 9673, 10, -3 }, { 94651, 10, -4 }, { 8924, 10, -3 }, { 85255, 10, -4 }, { 106127, 10, -4 }, { 102141, 10, -4 }, { 8058, 10, -3 }, { 76594, 10, -4 }, { 104696, 10, -4 }, { 112666, 10, -4 }, { 979, 10, -2 }, { 93915, 10, -4 }, { 102141, 10, -4 }, { 106127, 10, -4 }, { 76594, 10, -4 }, { 8058, 10, -3 }, { 119462, 10, -4 }, { 123447, 10, -4 }, { 112666, 10, -4 }, { 104696, 10, -4 }, { 9673, 10, -3 }, { 122711, 10, -4 }, { 11061, 10, -3 }, { 103645, 10, -4 }, { 96404, 10, -4 }, { 89438, 10, -4 }, { 116845, 10, -4 }, { 115125, 10, -4 }, { 84924, 10, -4 }, { 83203, 10, -4 }, { 110414, 10, -4 }, { 115234, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 0, 10, 0 }, { 5404, 10, -3 } }, y { { 49847, 10, -4 }, { 139847, 10, -4 }, { 1896, 10, -4 }, { 0, 10, 0 }, { 67424, 10, -4 }, { 72424, 10, -4 }, { 59847, 10, -4 }, { 119847, 10, -4 }, { 89847, 10, -4 }, { 104847, 10, -4 }, { 99847, 10, -4 }, { 84847, 10, -4 }, { 84847, 10, -4 }, { 99847, 10, -4 }, { 114847, 10, -4 }, { 74847, 10, -4 }, { 74847, 10, -4 }, { 104847, 10, -4 }, { 119847, 10, -4 }, { 69847, 10, -4 }, { 114847, 10, -4 }, { 54847, 10, -4 }, { 129847, 10, -4 }, { 23803, 10, -4 }, { 23803, 10, -4 }, { 15984, 10, -4 }, { 15984, 10, -4 }, { 6235, 10, -4 }, { 6235, 10, -4 }, { 67424, 10, -4 }, { 72424, 10, -4 }, { 72424, 10, -4 }, { 67424, 10, -4 }, { 92947, 10, -4 }, { 107947, 10, -4 }, { 105673, 10, -4 }, { 9877, 10, -3 }, { 8377, 10, -3 }, { 90673, 10, -4 }, { 90673, 10, -4 }, { 8377, 10, -3 }, { 95098, 10, -4 }, { 95098, 10, -4 }, { 120673, 10, -4 }, { 11377, 10, -3 }, { 69021, 10, -4 }, { 75924, 10, -4 }, { 75924, 10, -4 }, { 69021, 10, -4 }, { 99021, 10, -4 }, { 105924, 10, -4 }, { 124597, 10, -4 }, { 124597, 10, -4 }, { 66747, 10, -4 }, { 111747, 10, -4 }, { 26493, 10, -4 }, { 29847, 10, -4 }, { 29847, 10, -4 }, { 26493, 10, -4 }, { 13294, 10, -4 }, { 20832, 10, -4 }, { 20832, 10, -4 }, { 13294, 10, -4 }, { 19, 10, -3 }, { 6235, 10, -4 }, { 62674, 10, -4 }, { 62674, 10, -4 }, { 77173, 10, -4 }, { 77173, 10, -4 }, { 77173, 10, -4 }, { 77173, 10, -4 }, { 62674, 10, -4 }, { 62674, 10, -4 }, { 70524, 10, -4 }, { 69324, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 438, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07B38000000000000000000000000000000000000003060 00000480000000000000001E00000800000D28E18006000802000600280000901C000000000000 00000001000000001012008000024000040000000001D8C8C00E00000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)me thyl]cyclohexane;oxepan-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)me thyl]cyclohexane;2-oxepanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)me thyl]cyclohexane;oxepan-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)me thyl]cyclohexane;oxepan-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)me thyl]cyclohexane;oxepan-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)me thyl]cyclohexane;oxepan-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H22N2O2.C6H10O2.C4H10O2/c18-10-16-14-5-1-12(2- 6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;5-3-1-2-4-6/h12-15H,1-9H2;1 -5H2;5-6H,1-4H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZECDNEGVMOSZJI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "466.30428706" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H42N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "466.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(=O)OCC1.C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O.C(CCO)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(=O)OCC1.C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O.C(CCO)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 126, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "466.30428706" } }, count { heavy-atom 33, 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 3, tautomers -1 } } }