PC-Compounds ::= { { id { id cid 52722167 }, 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 }, 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, 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, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 8, 10, 9, 17, 18, 25, 17, 8, 11, 7, 8, 26, 27, 9, 28, 29, 30, 31, 11, 12, 13, 14, 32, 15, 33, 15, 34, 35, 18, 19, 21, 20, 22, 20, 36, 37, 23, 38, 24, 39, 24, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 19, ltop 16, lbottom 36, right 20, rtop 37, rbottom 17, 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 }, conformers { { x { { 46783, 10, -4 }, { 82619, 10, -4 }, { 127619, 10, -4 }, { 97619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 127619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 110719, 10, -4 }, { 94519, 10, -4 }, { 101419, 10, -4 }, { 133819, 10, -4 }, { 109519, 10, -4 }, { 125719, 10, -4 }, { 137619, 10, -4 }, { 143819, 10, -4 }, { 137619, 10, -4 } }, y { { 29028, 10, -4 }, { 366, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { 12933, 10, -4 }, { 20981, 10, -4 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 1232, 10, -3 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { 30981, 10, -4 }, { 10981, 10, -4 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { -2232, 10, -3 }, { -2232, 10, -3 }, { -30981, 10, -4 }, { -30981, 10, -4 }, { -5, 10, -1 }, { 23101, 10, -4 }, { 27087, 10, -4 }, { 102, 10, -2 }, { 6215, 10, -4 }, { 14441, 10, -4 }, { 18426, 10, -4 }, { 37181, 10, -4 }, { 4781, 10, -4 }, { 29081, 10, -4 }, { 12881, 10, -4 }, { 369, 10, -4 }, { -10369, 10, -4 }, { -2232, 10, -3 }, { -2232, 10, -3 }, { -3635, 10, -3 }, { -3635, 10, -3 }, { -112, 10, -2 }, { -5, 10, -1 }, { 12, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 10, 10, 11, 12, 13, 14, 16, 16, 18, 21, 22, 23 }, aid2 { 8, 10, 8, 11, 11, 12, 13, 14, 15, 15, 18, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 456, 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 0 }, { 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 '00000371E07A30004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0612A 3848983C366CD80C26A2E4B19B86302864C011E8E987B0C0200E00000000000801000000000000 100200000000000000'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 "3-(1,3-benzothiazol-2-yl)propyl (E)-3-(2-methoxyphenyl)prop-2-enoate" }, { 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 "(E)-3-(2-methoxyphenyl)-2-propenoic acid 3-(1,3-benzothiazol-2-yl)propyl ester" }, { 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 "3-(1,3-benzothiazol-2-yl)propyl (E)-3-(2-methoxyphenyl)prop-2-enoate" }, { 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 "3-(1,3-benzothiazol-2-yl)propyl (E)-3-(2-methoxyphenyl)prop-2-enoate" }, { 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 "3-(1,3-benzothiazol-2-yl)propyl (E)-3-(2-methoxyphenyl)prop-2-enoate" }, { 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 "(E)-3-(2-methoxyphenyl)acrylic acid 3-(1,3-benzothiazol-2-yl)propyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H19NO3S/c1-23-17-9-4-2-7-15(17)12-13-20(22)24- 14-6-11-19-21-16-8-3-5-10-18(16)25-19/h2-5,7-10,12-13H,6,11,14H2,1H3/b13-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VHUGRZNAWZWFIS-OUKQBFOZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.10856464" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1C=CC(=O)OCCCC2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1/C=C/C(=O)OCCCC2=NC3=CC=CC=C3S2" }, { 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 { 767, 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 "353.10856464" } }, count { heavy-atom 25, 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 } } }