PC-Compounds ::= { { id { id cid 60191740 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 11, 51, 10, 27, 32, 6, 8, 10, 18, 7, 11, 33, 8, 12, 34, 18, 35, 10, 13, 14, 36, 37, 38, 19, 20, 15, 39, 40, 16, 41, 42, 17, 43, 44, 17, 45, 46, 47, 48, 21, 49, 22, 50, 23, 52, 23, 53, 24, 25, 26, 27, 28, 29, 30, 54, 31, 55, 31, 56, 57, 58, 59, 60 }, order { single, single, double, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, triple, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 8, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 18, below 35, 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 }, conformers { { x { { 262, 10, -2 }, { 39611, 10, -4 }, { 30951, 10, -4 }, { 48271, 10, -4 }, { 75342, 10, -4 }, { 412, 10, -2 }, { 48271, 10, -4 }, { 55342, 10, -4 }, { 56931, 10, -4 }, { 48271, 10, -4 }, { 312, 10, -2 }, { 48271, 10, -4 }, { 65592, 10, -4 }, { 56931, 10, -4 }, { 74252, 10, -4 }, { 65592, 10, -4 }, { 74252, 10, -4 }, { 65342, 10, -4 }, { 56931, 10, -4 }, { 39611, 10, -4 }, { 56931, 10, -4 }, { 39611, 10, -4 }, { 48271, 10, -4 }, { 48271, 10, -4 }, { 48271, 10, -4 }, { 48271, 10, -4 }, { 39611, 10, -4 }, { 56931, 10, -4 }, { 39611, 10, -4 }, { 56931, 10, -4 }, { 48271, 10, -4 }, { 2229, 10, -3 }, { 38827, 10, -4 }, { 53999, 10, -4 }, { 57715, 10, -4 }, { 51562, 10, -4 }, { 25374, 10, -4 }, { 32277, 10, -4 }, { 61606, 10, -4 }, { 69577, 10, -4 }, { 54811, 10, -4 }, { 50826, 10, -4 }, { 76372, 10, -4 }, { 80358, 10, -4 }, { 69577, 10, -4 }, { 61606, 10, -4 }, { 80358, 10, -4 }, { 76372, 10, -4 }, { 62301, 10, -4 }, { 34242, 10, -4 }, { 2, 10, 0 }, { 62301, 10, -4 }, { 34242, 10, -4 }, { 62301, 10, -4 }, { 34242, 10, -4 }, { 62301, 10, -4 }, { 48271, 10, -4 }, { 1919, 10, -3 }, { 16921, 10, -4 }, { 2539, 10, -3 } }, y { { 3366, 10, -3 }, { 47071, 10, -4 }, { -42071, 10, -4 }, { 32071, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 17929, 10, -4 }, { 25, 10, -1 }, { 47071, 10, -4 }, { 42071, 10, -4 }, { 25, 10, -1 }, { 7929, 10, -4 }, { 42071, 10, -4 }, { 57071, 10, -4 }, { 47071, 10, -4 }, { 62071, 10, -4 }, { 57071, 10, -4 }, { 25, 10, -1 }, { 2929, 10, -4 }, { 2929, 10, -4 }, { -7071, 10, -4 }, { -7071, 10, -4 }, { -12071, 10, -4 }, { -22071, 10, -4 }, { -32071, 10, -4 }, { -42071, 10, -4 }, { -47071, 10, -4 }, { -47071, 10, -4 }, { -57071, 10, -4 }, { -57071, 10, -4 }, { -62071, 10, -4 }, { -47071, 10, -4 }, { 30728, 10, -4 }, { 15556, 10, -4 }, { 30728, 10, -4 }, { 50171, 10, -4 }, { 2288, 10, -3 }, { 18894, 10, -4 }, { 37322, 10, -4 }, { 37322, 10, -4 }, { 62897, 10, -4 }, { 55994, 10, -4 }, { 41245, 10, -4 }, { 48148, 10, -4 }, { 6682, 10, -3 }, { 6682, 10, -3 }, { 55994, 10, -4 }, { 62897, 10, -4 }, { 6029, 10, -4 }, { 6029, 10, -4 }, { 3366, 10, -3 }, { -10171, 10, -4 }, { -10171, 10, -4 }, { -43971, 10, -4 }, { -60171, 10, -4 }, { -60171, 10, -4 }, { -68271, 10, -4 }, { -41702, 10, -4 }, { -50171, 10, -4 }, { -5244, 10, -3 } }, style { annotation { wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 12, 12, 19, 20, 21, 22, 26, 26, 27, 28, 29, 30 }, aid2 { 11, 12, 18, 19, 20, 21, 22, 23, 23, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 76, 10, 1 } }, { 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 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 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 '00000371E07B30000000000000000000000000005800000000003060 C0000000000000014000001E00000800000D2CE19806320683000600D816215210080208002020 000888010E08880EB63284B11B84702024C61198A80FB8C8E08EC0000000000800008000000000 100000000000000000'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 "(2S,3S,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4- [2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile" }, { 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 "(2S,3S,4S)-1-[cyclohexyl(oxo)methyl]-4-(hydroxymethyl)-3-[ 4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile" }, { 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 "(2S,3S,4S)-1-(cyclohexanecarbonyl)-4- (hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitri le" }, { 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 "(2S,3S,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4- [2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile" }, { 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 "(2S,3S,4S)-1-cyclohexylcarbonyl-4-(hydroxymethyl)-3-[4-[2- (2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile" }, { 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 "(2S,3S,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-methoxypheny l)ethynyl]phenyl]-4-methylol-azetidine-2-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H28N2O3/c1-32-25-10-6-5-7-20(25)14-11-19-12-15 -21(16-13-19)26-23(17-28)29(24(26)18-30)27(31)22-8-3-2-4-9-22/h5-7,10,12-13,15 -16,22-24,26,30H,2-4,8-9,18H2,1H3/t23-,24-,26+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KQRWKULMHJBAKK-MZKUHISZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "428.20999276" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H28N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.5" }, { 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=C1C#CC2=CC=C(C=C2)C3C(N(C3C#N)C(=O)C4CCCCC4)CO" }, { 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=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(= O)C4CCCCC4)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 736, 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 "428.20999276" } }, count { heavy-atom 32, 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 } } }