PC-Compounds ::= { { id { id cid 40622541 }, 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 }, 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, 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, 7, 7, 7, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 8, 12, 11, 15, 24, 48, 24, 8, 13, 8, 9, 10, 9, 11, 14, 30, 24, 31, 32, 16, 13, 18, 19, 20, 33, 17, 34, 35, 21, 36, 25, 26, 22, 37, 23, 38, 21, 39, 40, 23, 41, 42, 27, 43, 28, 44, 29, 45, 29, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 8, lbottom 10, right 9, rtop 7, rbottom 30, 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 }, conformers { { x { { 46783, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 73819, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 49519, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 41419, 10, -4 }, { 49519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 88819, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 56419, 10, -4 }, { 64519, 10, -4 }, { 88819, 10, -4 } }, y { { 29698, 10, -4 }, { -433, 10, -3 }, { 38971, 10, -4 }, { 21651, 10, -4 }, { 13603, 10, -4 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 1299, 10, -3 }, { 30311, 10, -4 }, { -433, 10, -3 }, { 26651, 10, -4 }, { 16651, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { 31651, 10, -4 }, { 11651, 10, -4 }, { -433, 10, -3 }, { -1299, 10, -3 }, { 26651, 10, -4 }, { 16651, 10, -4 }, { 30311, 10, -4 }, { -30311, 10, -4 }, { -21651, 10, -4 }, { -38971, 10, -4 }, { -30311, 10, -4 }, { -38971, 10, -4 }, { 1299, 10, -3 }, { 36417, 10, -4 }, { 32431, 10, -4 }, { 9699, 10, -4 }, { -16976, 10, -4 }, { -9005, 10, -4 }, { -1836, 10, -3 }, { 37851, 10, -4 }, { 5451, 10, -4 }, { -433, 10, -3 }, { -1836, 10, -3 }, { 29751, 10, -4 }, { 13551, 10, -4 }, { -30311, 10, -4 }, { -16281, 10, -4 }, { -4434, 10, -3 }, { -30311, 10, -4 }, { -4434, 10, -3 }, { 38971, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 7, 11, 12, 12, 13, 14, 16, 17, 17, 18, 19, 20, 22, 25, 26, 27, 28 }, aid2 { 8, 12, 8, 13, 11, 14, 16, 13, 18, 19, 20, 21, 25, 26, 22, 23, 21, 23, 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 { 575, 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 '00000371E07A30004000000000000000000000000001600000003060 C000000000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0083F8A0612A 3848983D366C980C26B2E4B19B867828E4C011E8E807B4C0200E00000000000801000000000000 100200000000000000'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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-benzyloxyphenyl)but-3-e noic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-phenylmethoxyphenyl)-3- butenoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-phenylmethoxyphe nyl)but-3-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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-phenylmethoxyphenyl)but -3-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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-phenylmethoxyphenyl)but -3-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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-benzoxyphenyl)but-3-eno ic 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/C24H19NO3S/c26-23(27)15-19(24-25-20-11-5-7-13-22( 20)29-24)14-18-10-4-6-12-21(18)28-16-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,26,27)/ b19-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WAMDQHLDRCEJRF-RGEXLXHISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 59, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.10856464" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H19NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)COC2=CC=CC=C2C=C(CC(=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 "C1=CC=C(C=C1)COC2=CC=CC=C2/C=C(/CC(=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 { 877, 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 "401.10856464" } }, 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 } } }