PC-Compounds ::= { { id { id cid 22108634 }, 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 }, element { s, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 23, 25, 55, 25, 9, 10, 11, 21, 24, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 13, 15, 40, 16, 41, 15, 16, 19, 42, 43, 18, 19, 21, 20, 44, 45, 46, 22, 47, 48, 25, 49, 50, 24, 26, 27, 28, 51, 29, 52, 29, 53, 54 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 17, ltop 18, lbottom 21, right 19, rtop 14, rbottom 46, parity same, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 127619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 132368, 10, -4 }, { 132368, 10, -4 }, { 121542, 10, -4 }, { 128445, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 64519, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 } }, y { { -7628, 10, -4 }, { 27626, 10, -4 }, { 18966, 10, -4 }, { -24335, 10, -4 }, { -23722, 10, -4 }, { -24335, 10, -4 }, { -32996, 10, -4 }, { -15675, 10, -4 }, { -32996, 10, -4 }, { -15675, 10, -4 }, { -24335, 10, -4 }, { -32996, 10, -4 }, { -15675, 10, -4 }, { -24335, 10, -4 }, { -32996, 10, -4 }, { -15675, 10, -4 }, { -15675, 10, -4 }, { -7015, 10, -4 }, { -24335, 10, -4 }, { 1645, 10, -4 }, { -15675, 10, -4 }, { 10306, 10, -4 }, { -10675, 10, -4 }, { -20675, 10, -4 }, { 18966, 10, -4 }, { -5675, 10, -4 }, { -25675, 10, -4 }, { -10675, 10, -4 }, { -20675, 10, -4 }, { -28321, 10, -4 }, { -2035, 10, -3 }, { -39101, 10, -4 }, { -35116, 10, -4 }, { -13554, 10, -4 }, { -9569, 10, -4 }, { -35116, 10, -4 }, { -39101, 10, -4 }, { -9569, 10, -4 }, { -13554, 10, -4 }, { -38365, 10, -4 }, { -10306, 10, -4 }, { -38365, 10, -4 }, { -10306, 10, -4 }, { -11, 10, -1 }, { -303, 10, -3 }, { -29705, 10, -4 }, { 5631, 10, -4 }, { -234, 10, -3 }, { 632, 10, -3 }, { 14291, 10, -4 }, { 525, 10, -4 }, { -31875, 10, -4 }, { -7575, 10, -4 }, { -23775, 10, -4 }, { 32996, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 11, 11, 12, 13, 14, 14, 23, 23, 24, 26, 27, 28 }, aid2 { 21, 23, 21, 24, 12, 13, 15, 16, 15, 16, 24, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001600000003C60 8000000000005801F400001E04000800000C08C1DE0430C9B3081208AC0324F24C0083F0A0610A 3848983D3864980820B2E09191846008648000E8C80798C8000E08000000000001001000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-5-(1,3-benzothiazol-2-yl)-6-[4-(1-piperidyl)phenyl]hex -5-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-5-(1,3-benzothiazol-2-yl)-6-[4-(1-piperidinyl)phenyl]- 5-hexenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylph enyl)hex-5-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylphenyl)he x-5-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylphenyl)he x-5-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidinophenyl)hex-5- enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H26N2O2S/c27-23(28)10-6-7-19(24-25-21-8-2-3-9- 22(21)29-24)17-18-11-13-20(14-12-18)26-15-4-1-5-16-26/h2-3,8-9,11-14,17H,1,4-7 ,10,15-16H2,(H,27,28)/b19-17+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JXNAGQMUTYRMOX-HTXNQAPBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "406.17149925" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H26N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "406.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)C2=CC=C(C=C2)C=C(CCCC(=O)O)C3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)C2=CC=C(C=C2)/C=C(\CCCC(=O)O)/C3=NC4=CC=CC=C4S3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 817, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "406.17149925" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }