PC-Compounds ::= { { id { id cid 60189475 }, 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 { 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, 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, 1, 1, 2, 2, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 30, 30, 31, 31, 32 }, aid2 { 3, 4, 5, 12, 10, 42, 8, 9, 13, 8, 9, 11, 33, 10, 34, 13, 35, 36, 37, 14, 15, 16, 38, 39, 18, 40, 19, 41, 26, 27, 20, 21, 28, 43, 25, 44, 25, 45, 22, 46, 47, 23, 48, 49, 24, 50, 51, 24, 52, 53, 54, 55, 29, 30, 56, 31, 57, 29, 32, 58, 32, 59, 60 }, order { double, double, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, triple, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 10, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 13, bottom 7, below 35, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 48271, 10, -4 }, { 262, 10, -2 }, { 58271, 10, -4 }, { 38271, 10, -4 }, { 48271, 10, -4 }, { 75342, 10, -4 }, { 48271, 10, -4 }, { 412, 10, -2 }, { 55342, 10, -4 }, { 312, 10, -2 }, { 48271, 10, -4 }, { 48271, 10, -4 }, { 65342, 10, -4 }, { 39611, 10, -4 }, { 56931, 10, -4 }, { 39611, 10, -4 }, { 48271, 10, -4 }, { 39611, 10, -4 }, { 56931, 10, -4 }, { 39611, 10, -4 }, { 56931, 10, -4 }, { 39611, 10, -4 }, { 56931, 10, -4 }, { 48271, 10, -4 }, { 48271, 10, -4 }, { 30951, 10, -4 }, { 39611, 10, -4 }, { 48271, 10, -4 }, { 48271, 10, -4 }, { 2229, 10, -3 }, { 30951, 10, -4 }, { 2229, 10, -3 }, { 53999, 10, -4 }, { 38827, 10, -4 }, { 57715, 10, -4 }, { 32277, 10, -4 }, { 25374, 10, -4 }, { 54377, 10, -4 }, { 50392, 10, -4 }, { 34242, 10, -4 }, { 62301, 10, -4 }, { 2, 10, 0 }, { 5364, 10, -3 }, { 34242, 10, -4 }, { 62301, 10, -4 }, { 3749, 10, -3 }, { 33505, 10, -4 }, { 63037, 10, -4 }, { 59052, 10, -4 }, { 33505, 10, -4 }, { 3749, 10, -3 }, { 59052, 10, -4 }, { 63037, 10, -4 }, { 44286, 10, -4 }, { 52256, 10, -4 }, { 30951, 10, -4 }, { 4498, 10, -3 }, { 16921, 10, -4 }, { 30951, 10, -4 }, { 16921, 10, -4 } }, y { { 37071, 10, -4 }, { 1134, 10, -3 }, { 37071, 10, -4 }, { 37071, 10, -4 }, { 27071, 10, -4 }, { 2, 10, 0 }, { 12929, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2929, 10, -4 }, { 47071, 10, -4 }, { 2, 10, 0 }, { -2071, 10, -4 }, { -2071, 10, -4 }, { 52071, 10, -4 }, { -47071, 10, -4 }, { -12071, 10, -4 }, { -12071, 10, -4 }, { -52071, 10, -4 }, { -52071, 10, -4 }, { -62071, 10, -4 }, { -62071, 10, -4 }, { -67071, 10, -4 }, { -17071, 10, -4 }, { 47071, 10, -4 }, { 62071, 10, -4 }, { -37071, 10, -4 }, { -27071, 10, -4 }, { 52071, 10, -4 }, { 67071, 10, -4 }, { 62071, 10, -4 }, { 10556, 10, -4 }, { 25728, 10, -4 }, { 25728, 10, -4 }, { 26106, 10, -4 }, { 2212, 10, -3 }, { 45994, 10, -4 }, { 52897, 10, -4 }, { 1029, 10, -4 }, { 1029, 10, -4 }, { 1134, 10, -3 }, { -43971, 10, -4 }, { -15171, 10, -4 }, { -15171, 10, -4 }, { -46245, 10, -4 }, { -53148, 10, -4 }, { -53148, 10, -4 }, { -46245, 10, -4 }, { -60994, 10, -4 }, { -67897, 10, -4 }, { -67897, 10, -4 }, { -60994, 10, -4 }, { -7182, 10, -3 }, { -7182, 10, -3 }, { 40871, 10, -4 }, { 65171, 10, -4 }, { 48971, 10, -4 }, { 73271, 10, -4 }, { 65171, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 9, 11, 11, 14, 15, 16, 16, 18, 19, 26, 27, 30, 31 }, aid2 { 11, 10, 13, 14, 15, 18, 19, 26, 27, 25, 25, 30, 31, 32, 32 } } } } } }, 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 { 838, 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 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 '00000371E07B30004000000000000000000000005800000000003060 C0000000000000014000001E04004800000D28E5D806B00082000202D016204200784200002000 000888000800880AB02280911184600024800098880FB0C0E00EC0000000000000008000000000 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 "(2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclohexylethynyl)phen yl]-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,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymet hyl)-1-(phenylmethyl)sulfonyl-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,4S)-1-benzylsulfonyl-3-[4-(2-c yclohexylethynyl)phenyl]-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,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclohexylethynyl)phen yl]-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,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymet hyl)-1-(phenylmethyl)sulfonyl-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,4S)-1-benzylsulfonyl-3-[4-(2-cyclohexylethynyl)phen yl]-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/C26H28N2O3S/c27-17-24-26(23-15-13-21(14-16-23)12- 11-20-7-3-1-4-8-20)25(18-29)28(24)32(30,31)19-22-9-5-2-6-10-22/h2,5-6,9-10,13- 16,20,24-26,29H,1,3-4,7-8,18-19H2/t24-,25+,26+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TZBDDOIETCDCFS-JIMJEQGWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 47, 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 "448.18206393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)C#CC2=CC=C(C=C2)C3C(N(C3C#N)S(=O)(=O)CC4=CC=CC=C 4)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)S(=O)(=O )CC4=CC=CC=C4)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 "448.18206393" } }, 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 } } }