PC-Compounds ::= { { id { id cid 72676839 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 13, 45, 14, 18, 30, 33, 8, 10, 14, 11, 15, 18, 18, 27, 48, 9, 11, 34, 10, 12, 35, 13, 36, 37, 38, 16, 17, 39, 40, 15, 41, 42, 19, 43, 20, 44, 21, 46, 21, 47, 22, 23, 25, 24, 49, 50, 26, 51, 52, 26, 53, 54, 55, 28, 29, 30, 56, 31, 57, 32, 32, 58, 59, 60, 61, 62 }, order { single, single, double, double, single, single, single, 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, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 34, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 35, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 36, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 112474, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 108025, 10, -4 }, { 108025, 10, -4 }, { 89282, 10, -4 }, { 115082, 10, -4 }, { 115082, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 112474, 10, -4 }, { 124746, 10, -4 }, { 71962, 10, -4 }, { 11953, 10, -3 }, { 131803, 10, -4 }, { 129195, 10, -4 }, { 136251, 10, -4 }, { 146131, 10, -4 }, { 150653, 10, -4 }, { 134667, 10, -4 }, { 143567, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 99535, 10, -4 }, { 113756, 10, -4 }, { 105635, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 118648, 10, -4 }, { 120695, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 106482, 10, -4 }, { 126363, 10, -4 }, { 116849, 10, -4 }, { 117913, 10, -4 }, { 137795, 10, -4 }, { 63301, 10, -4 }, { 151924, 10, -4 }, { 144539, 10, -4 }, { 154545, 10, -4 }, { 15586, 10, -3 }, { 129137, 10, -4 }, { 14018, 10, -3 }, { 148378, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 32602, 10, -4 }, { 30821, 10, -4 }, { -9179, 10, -4 }, { 5821, 10, -4 }, { 15821, 10, -4 }, { 5821, 10, -4 }, { 5821, 10, -4 }, { 5821, 10, -4 }, { 5779, 10, -4 }, { 15862, 10, -4 }, { 821, 10, -4 }, { -1306, 10, -4 }, { 22948, 10, -4 }, { 20821, 10, -4 }, { 15821, 10, -4 }, { -1096, 10, -3 }, { 1262, 10, -4 }, { 821, 10, -4 }, { -18046, 10, -4 }, { -5823, 10, -4 }, { -15477, 10, -4 }, { -22563, 10, -4 }, { -21019, 10, -4 }, { -29938, 10, -4 }, { -32437, 10, -4 }, { -36995, 10, -4 }, { 821, 10, -4 }, { 5821, 10, -4 }, { -9179, 10, -4 }, { 821, 10, -4 }, { -14179, 10, -4 }, { -9179, 10, -4 }, { 821, 10, -4 }, { -171, 10, -4 }, { 8146, 10, -4 }, { 21583, 10, -4 }, { -3929, 10, -4 }, { -3929, 10, -4 }, { 17876, 10, -4 }, { 2558, 10, -3 }, { 21647, 10, -4 }, { 14744, 10, -4 }, { -12552, 10, -4 }, { 7248, 10, -4 }, { 36995, 10, -4 }, { -24031, 10, -4 }, { -4231, 10, -4 }, { 12021, 10, -4 }, { -18809, 10, -4 }, { -15027, 10, -4 }, { -34765, 10, -4 }, { -26572, 10, -4 }, { -3524, 10, -3 }, { -42188, 10, -4 }, { -40906, 10, -4 }, { 12021, 10, -4 }, { -12279, 10, -4 }, { -20379, 10, -4 }, { -12279, 10, -4 }, { 619, 10, -3 }, { -2279, 10, -4 }, { -4549, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 12, 12, 16, 17, 19, 20, 27, 27, 28, 29, 30, 31 }, aid2 { 11, 12, 13, 16, 17, 19, 20, 21, 21, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 763, 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 4 }, { 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 5 }, { 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 '00000371E07B38000000000000000000000000005801000000003C60 80000000160000014000001E00100800000D2CE1980633C683C006008802255250008208002122 000888008E6C888E7622C4B1BB9470286ED61BD8E827B0D0E30EC0000002000000008000000400 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 "7-[4-(cyclopenten-1-yl)phenyl]-8-(hydroxymethyl)-N-(3-meth oxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide" }, { 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 "7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(3-metho xyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide" }, { 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 "7-[4-(cyclopenten-1-yl)phenyl]-8-(hydroxymethyl)-N- (3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide" }, { 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 "7-[4-(cyclopenten-1-yl)phenyl]-8-(hydroxymethyl)-N-(3-meth oxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide" }, { 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 "7-[4-(cyclopenten-1-yl)phenyl]-8-(hydroxymethyl)-N-(3-meth oxyphenyl)-2-oxidanylidene-1,4-diazabicyclo[4.2.0]octane-4-carboxamide" }, { 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 "7-[4-(cyclopenten-1-yl)phenyl]-2-keto-N-(3-methoxyphenyl)- 8-methylol-1,4-diazabicyclo[4.2.0]octane-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H29N3O4/c1-33-21-8-4-7-20(13-21)27-26(32)28-14 -22-25(23(16-30)29(22)24(31)15-28)19-11-9-18(10-12-19)17-5-2-3-6-17/h4-5,7-13, 22-23,25,30H,2-3,6,14-16H2,1H3,(H,27,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CXDBYTLNSJYCTB-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 { 25, 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 "447.21580641" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H29N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)NC(=O)N2CC3C(C(N3C(=O)C2)CO)C4=CC=C(C=C4)C5 =CCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)NC(=O)N2CC3C(C(N3C(=O)C2)CO)C4=CC=C(C=C4)C5 =CCCC5" }, { 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 { 821, 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 "447.21580641" } }, count { heavy-atom 33, 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 } } }