PC-Compounds ::= { { id { id cid 54511357 }, 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 }, element { s, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 8, 10, 23, 51, 23, 7, 8, 9, 11, 13, 17, 29, 10, 12, 14, 16, 30, 31, 15, 18, 23, 32, 19, 33, 24, 25, 21, 34, 20, 35, 36, 37, 38, 22, 39, 40, 41, 42, 20, 43, 44, 22, 45, 46, 26, 47, 27, 48, 28, 49, 28, 50, 29 }, order { single, single, single, single, double, single, double, single, single, single, single, triple, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 18, bottom 23, below 32, parity any, type tetrahedral }, planar { left 14, ltop 8, lbottom 34, right 21, rtop 22, rbottom 45, parity any, type planar }, planar { left 17, ltop 5, lbottom 39, right 22, rtop 21, rbottom 46, parity any, 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 }, conformers { { x { { 46783, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 46783, 10, -4 }, { 92619, 10, -4 }, { 117619, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 97619, 10, -4 }, { 2866, 10, -3 }, { 97619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 107619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 91419, 10, -4 }, { 2866, 10, -3 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 60953, 10, -4 }, { 65741, 10, -4 }, { 58396, 10, -4 }, { 79519, 10, -4 }, { 97988, 10, -4 }, { 89519, 10, -4 }, { 87249, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 86419, 10, -4 }, { 110719, 10, -4 }, { 94519, 10, -4 }, { 118819, 10, -4 }, { 118819, 10, -4 } }, y { { 12456, 10, -4 }, { 20504, 10, -4 }, { 3183, 10, -4 }, { 28551, 10, -4 }, { 3183, 10, -4 }, { -40118, 10, -4 }, { 25504, 10, -4 }, { 20504, 10, -4 }, { 38056, 10, -4 }, { 15503, 10, -4 }, { 11843, 10, -4 }, { 30504, 10, -4 }, { -5477, 10, -4 }, { 20504, 10, -4 }, { 10503, 10, -4 }, { 40118, 10, -4 }, { 3183, 10, -4 }, { 20504, 10, -4 }, { 25504, 10, -4 }, { 15503, 10, -4 }, { 11843, 10, -4 }, { 11843, 10, -4 }, { 11843, 10, -4 }, { -14138, 10, -4 }, { -5477, 10, -4 }, { -22798, 10, -4 }, { -14138, 10, -4 }, { -22798, 10, -4 }, { -31458, 10, -4 }, { 44253, 10, -4 }, { 3893, 10, -3 }, { 11843, 10, -4 }, { 36704, 10, -4 }, { 25873, 10, -4 }, { 4304, 10, -4 }, { 34052, 10, -4 }, { 41397, 10, -4 }, { 46185, 10, -4 }, { -2186, 10, -4 }, { 23604, 10, -4 }, { 25873, 10, -4 }, { 17404, 10, -4 }, { 28604, 10, -4 }, { 12404, 10, -4 }, { 6474, 10, -4 }, { 17213, 10, -4 }, { -14138, 10, -4 }, { -108, 10, -4 }, { -28167, 10, -4 }, { -14138, 10, -4 }, { 20504, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, crossed, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 7, 7, 10, 11, 12, 13, 13, 14, 15, 17, 19, 24, 25, 26, 27 }, aid2 { 8, 10, 7, 8, 10, 12, 15, 18, 19, 24, 25, 21, 20, 22, 20, 26, 27, 28, 28 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 662, 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 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 "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000001600000003060 0000000000005801F400001E04000800000C28C1DE0432C9B30C1208BC0724F64C00A3F0A0610A 3848D83DB864980AA0A2E091B1846008608000F8C80F1080000E08000000000001001000000000 000200000000000000'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-cyano-N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta- 1,3-dienyl]anilino]propanoic 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-cyano-N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta- 1,3-dienyl]anilino]propanoic 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-cyano-N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-y l)buta-1,3-dienyl]anilino]propanoic 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-cyano-N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta- 1,3-dienyl]anilino]propanoic 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-cyanophenyl)-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl )buta-1,3-dienyl]amino]propanoic 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-cyano-N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta- 1,3-dienyl]anilino]propionic 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/C23H21N3O2S/c1-3-25-20-8-4-5-9-21(20)29-22(25)10- 6-7-15-26(17(2)23(27)28)19-13-11-18(16-24)12-14-19/h4-15,17H,3H2,1-2H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KALDKPMNZKOTAD-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 53, 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 "404.14327313" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22N3O2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[N+]1=C(SC2=CC=CC=C21)C=CC=CN(C3=CC=C(C=C3)C#N)C(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 "CC[N+]1=C(SC2=CC=CC=C21)C=CC=CN(C3=CC=C(C=C3)C#N)C(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 { 964, 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 "404.14327313" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }