PC-Compounds ::= { { id { id cid 6187294 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 21, 8, 9, 11, 30, 29, 31, 29, 19, 21, 8, 15, 16, 32, 33, 11, 13, 12, 14, 17, 12, 34, 14, 35, 36, 22, 37, 23, 38, 24, 39, 19, 25, 26, 22, 23, 29, 24, 40, 41, 42, 27, 43, 28, 44, 28, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 39, right 24, rtop 42, rbottom 21, parity opposite, 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 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 157619, 10, -4 }, { 157619, 10, -4 }, { 46783, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 142619, 10, -4 }, { 52619, 10, -4 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 152619, 10, -4 }, { 92619, 10, -4 }, { 167619, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 124519, 10, -4 }, { 124519, 10, -4 }, { 64519, 10, -4 }, { 140719, 10, -4 }, { 140719, 10, -4 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 97988, 10, -4 }, { 89519, 10, -4 }, { 87249, 10, -4 }, { 167619, 10, -4 }, { 173819, 10, -4 }, { 167619, 10, -4 } }, y { { 12377, 10, -4 }, { -433, 10, -3 }, { 1299, 10, -3 }, { -21651, 10, -4 }, { -433, 10, -3 }, { -3717, 10, -4 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -21651, 10, -4 }, { -433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { -21651, 10, -4 }, { 433, 10, -3 }, { 1433, 10, -3 }, { -567, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -1299, 10, -3 }, { 21651, 10, -4 }, { -21651, 10, -4 }, { -15111, 10, -4 }, { -19096, 10, -4 }, { 9699, 10, -4 }, { -1836, 10, -3 }, { -1836, 10, -3 }, { 1039, 10, -4 }, { -2702, 10, -3 }, { -9699, 10, -4 }, { 1039, 10, -4 }, { -2702, 10, -3 }, { 9699, 10, -4 }, { 2053, 10, -3 }, { -1187, 10, -3 }, { 1243, 10, -3 }, { -377, 10, -3 }, { 24751, 10, -4 }, { 2702, 10, -3 }, { 18551, 10, -4 }, { -27851, 10, -4 }, { -21651, 10, -4 }, { -15451, 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, 6, 6, 7, 7, 9, 9, 10, 10, 11, 13, 15, 16, 18, 18, 19, 20, 20, 25, 26, 27 }, aid2 { 18, 21, 19, 21, 15, 16, 11, 13, 12, 14, 12, 14, 22, 23, 19, 25, 26, 22, 23, 27, 28, 28 } } } } } }, 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 { 606, 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 6 }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07A38004000000000000000000000000001600000003060 C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A 3848983D36ECD80D26B2E4B59B86392AE4C011EAE98798C8308E6000010000004100C000020000 008200000000000000'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 "methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]methyl]benzoate" }, { 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 "4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphen oxy]methyl]benzoic acid methyl ester" }, { 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 "methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]b enzoate" }, { 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 "methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate" }, { 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 "methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxy-phenoxy]methyl]benzoate" }, { 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 "4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-pheno xy]methyl]benzoic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H21NO4S/c1-28-22-15-17(10-14-24-26-20-5-3-4-6- 23(20)31-24)9-13-21(22)30-16-18-7-11-19(12-8-18)25(27)29-2/h3-15H,16H2,1-2H3/b 14-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FSWWEENEGBWRCL-GXDHUFHOSA-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 "431.11912932" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H21NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=CC(=C1)C=CC2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O )OC" }, { 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 { 859, 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 "431.11912932" } }, count { heavy-atom 31, 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 } } }