PC-Compounds ::= { { id { id cid 60193453 }, 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 }, 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, 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, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 12, 14, 39, 22, 27, 6, 9, 12, 15, 7, 14, 28, 9, 13, 29, 10, 11, 12, 30, 15, 31, 11, 32, 33, 34, 35, 16, 17, 36, 37, 18, 19, 20, 38, 21, 40, 22, 23, 21, 41, 42, 24, 25, 43, 26, 44, 26, 45, 46, 47, 48, 49 }, order { double, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 15, bottom 7, below 31, parity counterclockwise, 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 }, conformers { { x { { 45981, 10, -4 }, { 3257, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 81712, 10, -4 }, { 4757, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 61712, 10, -4 }, { 73301, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3757, 10, -3 }, { 71712, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45197, 10, -4 }, { 62494, 10, -4 }, { 64906, 10, -4 }, { 64085, 10, -4 }, { 74378, 10, -4 }, { 79127, 10, -4 }, { 73051, 10, -4 }, { 63552, 10, -4 }, { 31744, 10, -4 }, { 38647, 10, -4 }, { 68671, 10, -4 }, { 2637, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 25241, 10, -4 }, { 1183, 10, -3 }, { -28901, 10, -4 }, { 10241, 10, -4 }, { 317, 10, -3 }, { 317, 10, -3 }, { -3901, 10, -4 }, { 25241, 10, -4 }, { 317, 10, -3 }, { 25241, 10, -4 }, { 33901, 10, -4 }, { 20241, 10, -4 }, { -13901, 10, -4 }, { 317, 10, -3 }, { 317, 10, -3 }, { -18901, 10, -4 }, { -18901, 10, -4 }, { -28901, 10, -4 }, { -13901, 10, -4 }, { -28901, 10, -4 }, { -33901, 10, -4 }, { -18901, 10, -4 }, { -3901, 10, -4 }, { -13901, 10, -4 }, { 1099, 10, -4 }, { -3901, 10, -4 }, { -33901, 10, -4 }, { 8898, 10, -4 }, { -7154, 10, -4 }, { 19252, 10, -4 }, { 8898, 10, -4 }, { 19135, 10, -4 }, { 27362, 10, -4 }, { 37886, 10, -4 }, { 37886, 10, -4 }, { 1049, 10, -4 }, { -2936, 10, -4 }, { -15801, 10, -4 }, { 1183, 10, -3 }, { -32001, 10, -4 }, { -32001, 10, -4 }, { -40101, 10, -4 }, { -801, 10, -4 }, { -17001, 10, -4 }, { 7299, 10, -4 }, { -801, 10, -4 }, { -28532, 10, -4 }, { -37001, 10, -4 }, { -39271, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 9, 13, 13, 16, 17, 18, 19, 19, 20, 22, 23, 24, 25 }, aid2 { 14, 29, 15, 16, 17, 18, 20, 21, 22, 23, 21, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 596, 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 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 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 '00000371E07B30000000000000000000000018005800000000003060 00000000000000014000001E00000800000D2CE198063206830006009806215210000208002020 000888010E08880EB63284B11B84702024C61198A80FB0C0F00E80000000001800000000000000 300000000000000000'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 "(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[2 -(2-methoxyphenyl)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 "(2R,3S,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3- [2-(2-methoxyphenyl)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 "(2R,3S,4S)-1-(cyclopropanecarbonyl)-4 -(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile" }, { 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 "(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[2 -(2-methoxyphenyl)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 "(2R,3S,4S)-1-cyclopropylcarbonyl-4-(hydroxymethyl)-3-[2-(2 -methoxyphenyl)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 "(2R,3S,4S)-1-(cyclopropanecarbonyl)-3-[2-(2-methoxyphenyl) 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/C22H22N2O3/c1-27-20-9-5-4-7-16(20)15-6-2-3-8-17(1 5)21-18(12-23)24(19(21)13-25)22(26)14-10-11-14/h2-9,14,18-19,21,25H,10-11,13H2 ,1H3/t18-,19+,21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MQRHIFKBSDFWOC-ZVDOUQERSA-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 "362.16304257" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.4" }, { 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=C1C2=CC=CC=C2C3C(N(C3C#N)C(=O)C4CC4)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=C1C2=CC=CC=C2[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CC 4)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 "362.16304257" } }, count { heavy-atom 27, 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 } } }