PC-Compounds ::= { { id { id cid 54273315 }, 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 { cl, 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, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 29, 11, 15, 19, 59, 19, 7, 8, 9, 10, 11, 14, 13, 19, 34, 12, 35, 36, 16, 17, 15, 24, 22, 26, 27, 37, 38, 39, 28, 40, 41, 25, 20, 42, 21, 43, 20, 21, 23, 44, 45, 23, 46, 48, 29, 47, 30, 49, 31, 50, 32, 51, 52, 53, 54, 30, 55, 33, 56, 33, 57, 58 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 13, bottom 19, below 34, parity any, type tetrahedral }, planar { left 22, ltop 11, lbottom 46, right 23, rtop 18, rbottom 48, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 2, 10, 0 }, { 55443, 10, -4 }, { 121279, 10, -4 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 55443, 10, -4 }, { 121279, 10, -4 }, { 121279, 10, -4 }, { 106279, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 131279, 10, -4 }, { 131279, 10, -4 }, { 5855, 10, -3 }, { 45981, 10, -4 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 86279, 10, -4 }, { 116279, 10, -4 }, { 91279, 10, -4 }, { 91279, 10, -4 }, { 71279, 10, -4 }, { 76279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 136279, 10, -4 }, { 136279, 10, -4 }, { 68335, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 146279, 10, -4 }, { 146279, 10, -4 }, { 151279, 10, -4 }, { 124379, 10, -4 }, { 122356, 10, -4 }, { 115453, 10, -4 }, { 131279, 10, -4 }, { 137479, 10, -4 }, { 131279, 10, -4 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 104379, 10, -4 }, { 104379, 10, -4 }, { 88179, 10, -4 }, { 88179, 10, -4 }, { 74379, 10, -4 }, { 3732, 10, -3 }, { 73179, 10, -4 }, { 3732, 10, -3 }, { 133179, 10, -4 }, { 133179, 10, -4 }, { 69613, 10, -4 }, { 74401, 10, -4 }, { 67056, 10, -4 }, { 23291, 10, -4 }, { 149379, 10, -4 }, { 149379, 10, -4 }, { 157479, 10, -4 }, { 118179, 10, -4 } }, y { { 20198, 10, -4 }, { 2151, 10, -4 }, { -24443, 10, -4 }, { -15783, 10, -4 }, { 1538, 10, -4 }, { 18245, 10, -4 }, { -7123, 10, -4 }, { 10198, 10, -4 }, { 1538, 10, -4 }, { 15198, 10, -4 }, { 10198, 10, -4 }, { 10198, 10, -4 }, { -7123, 10, -4 }, { 2775, 10, -3 }, { 5198, 10, -4 }, { -7123, 10, -4 }, { 10198, 10, -4 }, { 1538, 10, -4 }, { -15783, 10, -4 }, { -7123, 10, -4 }, { 10198, 10, -4 }, { 10198, 10, -4 }, { 1538, 10, -4 }, { 20198, 10, -4 }, { 198, 10, -4 }, { 18858, 10, -4 }, { 1538, 10, -4 }, { 29812, 10, -4 }, { 15198, 10, -4 }, { 5198, 10, -4 }, { 18858, 10, -4 }, { 1538, 10, -4 }, { 10198, 10, -4 }, { -1753, 10, -4 }, { 16304, 10, -4 }, { 12318, 10, -4 }, { -13323, 10, -4 }, { -7123, 10, -4 }, { -923, 10, -4 }, { 33947, 10, -4 }, { 28624, 10, -4 }, { -12492, 10, -4 }, { 15567, 10, -4 }, { -12492, 10, -4 }, { 15567, 10, -4 }, { 15567, 10, -4 }, { 26398, 10, -4 }, { -3832, 10, -4 }, { -6002, 10, -4 }, { 24227, 10, -4 }, { -3832, 10, -4 }, { 23746, 10, -4 }, { 31091, 10, -4 }, { 35879, 10, -4 }, { 2098, 10, -4 }, { 24227, 10, -4 }, { -3832, 10, -4 }, { 10198, 10, -4 }, { -29812, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 9, 9, 10, 10, 12, 12, 15, 16, 17, 18, 18, 22, 24, 25, 26, 27, 29, 31, 32 }, aid2 { 11, 15, 10, 11, 13, 16, 17, 15, 24, 26, 27, 25, 20, 21, 20, 21, 23, 29, 30, 31, 32, 30, 33, 33 } } } } } }, charge 1, 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 { 663, 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 4 }, { 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 '00000371E07B30004400000000000000000000000001600000003060 C000000000005801F400001E06000800000C2AC1DE2432C9B30C1208AC0324F24C0083F0A0610F 3848D83DB866980A20A2E193B1846008608000F8C8071080000E08020000020001001004000004 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-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium- 2-yl)vinyl]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-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethe nyl]-N-(phenylmethyl)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-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol -3-ium-2-yl)ethenyl]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-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium- 2-yl)ethenyl]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-[2-(5-chloranyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl) ethenyl]phenyl]-(phenylmethyl)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-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium- 2-yl)vinyl]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/C27H25ClN2O2S/c1-3-29-24-17-22(28)12-15-25(24)33- 26(29)16-11-20-9-13-23(14-10-20)30(19(2)27(31)32)18-21-7-5-4-6-8-21/h4-17,19H, 3,18H2,1-2H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MGKSXAHPNHOKRZ-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 { 74, 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 "477.1403519" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H26ClN2O2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.0" }, { 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=C1C=C(C=C2)Cl)C=CC3=CC=C(C=C3)N(CC4=CC=CC=C4 )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=C1C=C(C=C2)Cl)C=CC3=CC=C(C=C3)N(CC4=CC=CC=C4 )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 { 727, 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 "477.1403519" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }