PC-Compounds ::= { { id { id cid 60191440 }, 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 }, 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, 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 } }, 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, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 13, 48, 14, 18, 33, 36, 8, 10, 14, 11, 15, 18, 18, 29, 60, 9, 11, 37, 10, 12, 38, 13, 39, 40, 41, 16, 17, 42, 43, 15, 44, 45, 19, 46, 20, 47, 22, 49, 22, 50, 23, 24, 27, 51, 28, 25, 52, 53, 26, 54, 55, 26, 56, 57, 58, 59, 30, 61, 62, 30, 31, 32, 33, 63, 34, 64, 35, 35, 65, 66, 67, 68, 69 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 39, parity clockwise, 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, 63, 64, 65, 66, 67, 68, 69 }, 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 }, { 160029, 10, -4 }, { 129195, 10, -4 }, { 167787, 10, -4 }, { 163632, 10, -4 }, { 176185, 10, -4 }, { 173617, 10, -4 }, { 150364, 10, -4 }, { 136251, 10, -4 }, { 54641, 10, -4 }, { 143308, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 100125, 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 }, { 15589, 10, -3 }, { 163394, 10, -4 }, { 171679, 10, -4 }, { 164614, 10, -4 }, { 157646, 10, -4 }, { 178989, 10, -4 }, { 181978, 10, -4 }, { 179742, 10, -4 }, { 173305, 10, -4 }, { 63301, 10, -4 }, { 145278, 10, -4 }, { 152973, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 34342, 10, -4 }, { 32561, 10, -4 }, { -7439, 10, -4 }, { 7561, 10, -4 }, { 17561, 10, -4 }, { 7561, 10, -4 }, { 7561, 10, -4 }, { 7561, 10, -4 }, { 7519, 10, -4 }, { 17602, 10, -4 }, { 2561, 10, -4 }, { 434, 10, -4 }, { 24688, 10, -4 }, { 22561, 10, -4 }, { 17561, 10, -4 }, { -922, 10, -3 }, { 3002, 10, -4 }, { 2561, 10, -4 }, { -16306, 10, -4 }, { -4083, 10, -4 }, { -32426, 10, -4 }, { -13737, 10, -4 }, { -38735, 10, -4 }, { -23097, 10, -4 }, { -33306, 10, -4 }, { -23641, 10, -4 }, { -34994, 10, -4 }, { -20823, 10, -4 }, { 2561, 10, -4 }, { -27908, 10, -4 }, { 7561, 10, -4 }, { -7439, 10, -4 }, { 2561, 10, -4 }, { -12439, 10, -4 }, { -7439, 10, -4 }, { 2561, 10, -4 }, { -654, 10, -4 }, { 9886, 10, -4 }, { 23323, 10, -4 }, { -2189, 10, -4 }, { -2189, 10, -4 }, { 19616, 10, -4 }, { 2732, 10, -3 }, { 23387, 10, -4 }, { 16484, 10, -4 }, { -10812, 10, -4 }, { 8988, 10, -4 }, { 38735, 10, -4 }, { -22291, 10, -4 }, { -2491, 10, -4 }, { -2781, 10, -3 }, { -4311, 10, -3 }, { -43561, 10, -4 }, { -16976, 10, -4 }, { -2148, 10, -3 }, { -38836, 10, -4 }, { -31096, 10, -4 }, { -22684, 10, -4 }, { -17449, 10, -4 }, { 13761, 10, -4 }, { -3854, 10, -3 }, { -40618, 10, -4 }, { 13761, 10, -4 }, { -10539, 10, -4 }, { -18639, 10, -4 }, { -10539, 10, -4 }, { 793, 10, -3 }, { -539, 10, -4 }, { -2808, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 12, 12, 16, 17, 19, 20, 29, 29, 31, 32, 33, 34 }, aid2 { 37, 12, 13, 16, 17, 19, 20, 22, 22, 31, 32, 33, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 851, 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 6 }, { 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 '00000371F07B38000000000000000000000000005801800000003C60 80000000160000014000001E00100800000D2CE1980633C683C00600C812255250088208002122 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 "(6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydro xymethyl)-N-(3-methoxyphenyl)-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 "(6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydro xymethyl)-N-(3-methoxyphenyl)-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 "(6S,7S,8S)-7-[4-(3-cyclopentylprop-1- ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyc lo[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 "(6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydro xymethyl)-N-(3-methoxyphenyl)-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 "(6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydro xymethyl)-N-(3-methoxyphenyl)-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 "(6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)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/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31- 17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h 5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26-,28+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GTCWMVFGOIOCEG-GTNKKZTPSA-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 "487.24710654" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H33N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.6" }, { 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)C# CCC5CCCC5" }, { 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)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C 4=CC=C(C=C4)C#CCC5CCCC5" }, { 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 "487.24710654" } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }