PC-Compounds ::= { { id { id cid 60192960 }, 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 }, element { s, f, 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, 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, 3, 3, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 4, 5, 6, 15, 23, 12, 34, 9, 10, 13, 9, 10, 11, 28, 12, 29, 13, 30, 14, 16, 31, 32, 17, 19, 20, 21, 18, 33, 22, 35, 22, 36, 25, 37, 23, 38, 24, 39, 40, 26, 26, 41, 27, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 12, bottom 8, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 13, bottom 8, below 30, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 14, lbottom 37, right 25, rtop 42, rbottom 27, parity opposite, type planar } }, 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 }, conformers { { x { { 54641, 10, -4 }, { 71962, 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 }, { 71712, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 62494, 10, -4 }, { 45197, 10, -4 }, { 64085, 10, -4 }, { 31744, 10, -4 }, { 38647, 10, -4 }, { 68671, 10, -4 }, { 2637, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 3732, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 12071, 10, -4 }, { 42071, 10, -4 }, { 366, 10, -3 }, { 12071, 10, -4 }, { 12071, 10, -4 }, { 2071, 10, -4 }, { -5, 10, -1 }, { -12071, 10, -4 }, { -5, 10, -1 }, { -5, 10, -1 }, { -22071, 10, -4 }, { -5, 10, -1 }, { -5, 10, -1 }, { -27071, 10, -4 }, { 22071, 10, -4 }, { -27071, 10, -4 }, { -37071, 10, -4 }, { -37071, 10, -4 }, { -22071, 10, -4 }, { 27071, 10, -4 }, { 27071, 10, -4 }, { -42071, 10, -4 }, { 37071, 10, -4 }, { 37071, 10, -4 }, { -27071, 10, -4 }, { 42071, 10, -4 }, { -22071, 10, -4 }, { -15324, 10, -4 }, { 728, 10, -4 }, { 728, 10, -4 }, { -7121, 10, -4 }, { -11106, 10, -4 }, { -23971, 10, -4 }, { 366, 10, -3 }, { -40171, 10, -4 }, { -40171, 10, -4 }, { -15871, 10, -4 }, { 23971, 10, -4 }, { 23971, 10, -4 }, { -48271, 10, -4 }, { 40171, 10, -4 }, { -33271, 10, -4 }, { 48271, 10, -4 }, { -16702, 10, -4 }, { -18971, 10, -4 }, { -2744, 10, -3 } }, style { annotation { wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 11, 11, 14, 15, 15, 16, 17, 18, 20, 21, 23, 24 }, aid2 { 28, 12, 13, 14, 16, 17, 20, 21, 18, 22, 22, 23, 24, 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 { 696, 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 6 }, { 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 '00000371E07B31004000000000000000000000005800000000003060 00000000000000014000001F04004800000D28E1D80E3201820002029006204200704200102000 000888180800880AB02280911184600024800098880FB0C0F00E80000000001000000000000000 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,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3- [2-[(E)-prop-1-enyl]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,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3- [2-[(E)-prop-1-enyl]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,3R,4R)-1-(3-fluorophenyl)sulfonyl -4-(hydroxymethyl)-3-[2-[(E)-prop-1-enyl]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,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3- [2-[(E)-prop-1-enyl]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,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3- [2-[(E)-prop-1-enyl]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,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-methylol-3-[2-[(E) -prop-1-enyl]phenyl]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/C20H19FN2O3S/c1-2-6-14-7-3-4-10-17(14)20-18(12-22 )23(19(20)13-24)27(25,26)16-9-5-8-15(21)11-16/h2-11,18-20,24H,13H2,1H3/b6-2+/t 18-,19-,20+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TUYPKGGJGYBQPE-GITHZMSYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "386.11004181" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19FN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC=CC1=CC=CC=C1C2C(N(C2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C/C=C/C1=CC=CC=C1[C@H]2[C@@H](N([C@H]2C#N)S(=O)(=O)C3=CC=C C(=C3)F)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 "386.11004181" } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }