PC-Compounds ::= { { id { id cid 60182800 }, 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 { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 3, 4, 5, 13, 11, 37, 8, 9, 14, 8, 9, 10, 26, 11, 27, 14, 28, 12, 15, 29, 30, 16, 18, 20, 31, 32, 21, 33, 17, 22, 19, 34, 35, 25, 36, 23, 38, 39, 40, 41, 42, 25, 43, 24, 44, 24, 45, 46, 47, 48, 49 }, order { double, double, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 14, bottom 7, below 28, 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 { { 54641, 10, -4 }, { 3257, 10, -3 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 54641, 10, -4 }, { 81712, 10, -4 }, { 54641, 10, -4 }, { 4757, 10, -3 }, { 61712, 10, -4 }, { 54641, 10, -4 }, { 3757, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71712, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 62494, 10, -4 }, { 45197, 10, -4 }, { 64085, 10, -4 }, { 31744, 10, -4 }, { 38647, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 68671, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 40611, 10, -4 }, { 2637, 10, -3 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 54641, 10, -4 } }, y { { 19571, 10, -4 }, { 1116, 10, -3 }, { 19571, 10, -4 }, { 19571, 10, -4 }, { 9571, 10, -4 }, { 25, 10, -2 }, { -4571, 10, -4 }, { 25, 10, -2 }, { 25, 10, -2 }, { -14571, 10, -4 }, { 25, 10, -2 }, { -19571, 10, -4 }, { 29571, 10, -4 }, { 25, 10, -2 }, { -19571, 10, -4 }, { -14571, 10, -4 }, { -19571, 10, -4 }, { -29571, 10, -4 }, { -14571, 10, -4 }, { 34571, 10, -4 }, { -29571, 10, -4 }, { -4571, 10, -4 }, { -4571, 10, -4 }, { 429, 10, -4 }, { -34571, 10, -4 }, { -7824, 10, -4 }, { 8228, 10, -4 }, { 8228, 10, -4 }, { 379, 10, -4 }, { -3606, 10, -4 }, { 35397, 10, -4 }, { 28494, 10, -4 }, { -16471, 10, -4 }, { -2432, 10, -3 }, { -2432, 10, -3 }, { -32671, 10, -4 }, { 1116, 10, -3 }, { -13494, 10, -4 }, { -20397, 10, -4 }, { 29202, 10, -4 }, { 37671, 10, -4 }, { 3994, 10, -3 }, { -32671, 10, -4 }, { -1471, 10, -4 }, { 1255, 10, -4 }, { -5648, 10, -4 }, { 5178, 10, -4 }, { 5178, 10, -4 }, { -40771, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 9, 10, 10, 12, 15, 18, 21 }, aid2 { 26, 11, 14, 12, 15, 18, 21, 25, 25 } } } } } }, 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 { 658, 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 5 }, { 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 '00000371E07B30004000000000000000000000005800000000003040 00000000000000010000001E04004800000D28E5D806B200820002029006204200704200002000 000888000800880AB02280911184600024800098880FB0C0F00E80000000001000000000000000 200000000000000000'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)-3-[2-(cyclohexen-1-yl)phenyl]-1-ethylsulfonyl-4 -(hydroxymethyl)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)-3-[2-(1-cyclohexenyl)phenyl]-1-ethylsulfonyl-4- (hydroxymethyl)-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)-3-[2-(cyclohexen-1-yl)phen yl]-1-ethylsulfonyl-4-(hydroxymethyl)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)-3-[2-(cyclohexen-1-yl)phenyl]-1-ethylsulfonyl-4 -(hydroxymethyl)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)-3-[2-(cyclohexen-1-yl)phenyl]-1-ethylsulfonyl-4 -(hydroxymethyl)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)-3-[2-(cyclohexen-1-yl)phenyl]-1-esyl-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/C19H24N2O3S/c1-2-25(23,24)21-17(12-20)19(18(21)13 -22)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h6-8,10-11,17-19,22H,2-5,9,13H2,1H3/t17 -,18+,19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KKCADCMBVUENJP-OTWHNJEPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 23, 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 "360.15076381" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H24N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCS(=O)(=O)N1C(C(C1C#N)C2=CC=CC=C2C3=CCCCC3)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCS(=O)(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=CC=C2C3=CCCCC3) 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 { 898, 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 "360.15076381" } }, count { heavy-atom 25, 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 } } }