PC-Compounds ::= { { id { id cid 68827616 }, 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 }, element { s, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 26, 29, 11, 12, 22, 56, 22, 27, 29, 7, 8, 11, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 17, 18, 20, 15, 16, 42, 43, 18, 19, 21, 22, 44, 19, 45, 46, 47, 23, 24, 25, 48, 49, 26, 50, 28, 51, 52, 53, 54, 27, 28, 55, 30, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 14, top 21, bottom 22, below 44, parity any, 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 }, conformers { { x { { 112774, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 112774, 10, -4 }, { 94651, 10, -4 }, { 103787, 10, -4 }, { 95697, 10, -4 }, { 110478, 10, -4 }, { 105478, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 11861, 10, -3 }, { 12861, 10, -3 }, { 94976, 10, -4 }, { 100687, 10, -4 }, { 108803, 10, -4 }, { 95049, 10, -4 }, { 89497, 10, -4 }, { 114627, 10, -4 }, { 115494, 10, -4 }, { 111142, 10, -4 }, { 103562, 10, -4 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 3713, 10, -3 }, { 2866, 10, -3 }, { 3093, 10, -3 }, { 94651, 10, -4 }, { 2, 10, 0 }, { 12861, 10, -3 }, { 13481, 10, -3 }, { 12861, 10, -3 } }, y { { -12965, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { -26012, 10, -4 }, { -29059, 10, -4 }, { 18988, 10, -4 }, { 14921, 10, -4 }, { 28933, 10, -4 }, { 22352, 10, -4 }, { 31012, 10, -4 }, { 13988, 10, -4 }, { -1012, 10, -4 }, { -11012, 10, -4 }, { -16012, 10, -4 }, { -11012, 10, -4 }, { -11012, 10, -4 }, { 3988, 10, -4 }, { -16012, 10, -4 }, { -1012, 10, -4 }, { -16012, 10, -4 }, { -1012, 10, -4 }, { -16012, 10, -4 }, { -11012, 10, -4 }, { -26012, 10, -4 }, { 3988, 10, -4 }, { -16012, 10, -4 }, { -26012, 10, -4 }, { -31012, 10, -4 }, { -21012, 10, -4 }, { -21012, 10, -4 }, { 12796, 10, -4 }, { 9551, 10, -4 }, { 11276, 10, -4 }, { 35099, 10, -4 }, { 28933, 10, -4 }, { 17744, 10, -4 }, { 25996, 10, -4 }, { 33534, 10, -4 }, { 36909, 10, -4 }, { 19814, 10, -4 }, { 12911, 10, -4 }, { -20762, 10, -4 }, { -20762, 10, -4 }, { -17212, 10, -4 }, { 10188, 10, -4 }, { -22212, 10, -4 }, { 2088, 10, -4 }, { -2089, 10, -4 }, { 4814, 10, -4 }, { -4812, 10, -4 }, { -29112, 10, -4 }, { 9357, 10, -4 }, { 7088, 10, -4 }, { -1382, 10, -4 }, { -37212, 10, -4 }, { -14112, 10, -4 }, { -27212, 10, -4 }, { -21012, 10, -4 }, { -14812, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 12, 12, 13, 15, 15, 16, 17, 20, 20, 23, 24, 26, 27 }, aid2 { 26, 29, 27, 29, 13, 17, 18, 18, 19, 21, 19, 23, 24, 26, 28, 27, 28 } } } } } }, 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 { 567, 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 8 }, { 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 '00000371E07A30004000000000000000000000000001E20000003060 0000000000005801F400001E04000800000D0CA1DE0232CFB2081608AC0324F24C0083F8A0612A 3848983D366C980C26B2E4B19B867828E4C011E8E80798C8E08EA8000280000801005000050000 100200000000000000'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 "2-[[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6- yl)phenyl]methyl]butanoic acid" }, { 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 "2-[[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6- yl)phenyl]methyl]butanoic acid" }, { 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 "2-[[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6- yl)phenyl]methyl]butanoic acid" }, { 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 "2-[[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6- yl)phenyl]methyl]butanoic acid" }, { 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 "2-[[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6- yl)phenyl]methyl]butanoic acid" }, { 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 "2-[4-(cyclopentylmethoxy)-3-(2-methyl-1,3-benzothiazol-6-y l)benzyl]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H29NO3S/c1-3-19(25(27)28)12-18-8-11-23(29-15-1 7-6-4-5-7-17)21(13-18)20-9-10-22-24(14-20)30-16(2)26-22/h8-11,13-14,17,19H,3-7 ,12,15H2,1-2H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DAQXZFGCFWBHGP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 69, 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 "423.18681496" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CC1=CC(=C(C=C1)OCC2CCCC2)C3=CC4=C(C=C3)N=C(S4)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CC1=CC(=C(C=C1)OCC2CCCC2)C3=CC4=C(C=C3)N=C(S4)C)C(=O)O" }, { 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 { 877, 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 "423.18681496" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }