PC-Compounds ::= { { id { id cid 25760717 }, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 8, 12, 14, 24, 20, 20, 8, 13, 7, 8, 9, 10, 27, 28, 11, 29, 20, 30, 31, 14, 15, 13, 16, 17, 18, 19, 32, 21, 33, 22, 34, 23, 35, 23, 36, 22, 37, 38, 39, 25, 40, 41, 26, 42, 43, 44 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 8, right 9, rtop 11, rbottom 29, 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 }, conformers { { x { { 46783, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 64519, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 79519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 103819, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 71419, 10, -4 }, { 79519, 10, -4 }, { 88819, 10, -4 } }, y { { 16708, 10, -4 }, { -1732, 10, -3 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 613, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 0, 10, 0 }, { 1366, 10, -3 }, { 366, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { 1866, 10, -3 }, { -134, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { 34641, 10, -4 }, { 1366, 10, -3 }, { 366, 10, -3 }, { -0, 10, 0 }, { -25981, 10, -4 }, { -34641, 10, -4 }, { -43301, 10, -4 }, { 13335, 10, -4 }, { 21306, 10, -4 }, { -5369, 10, -4 }, { 29966, 10, -4 }, { 21996, 10, -4 }, { 1403, 10, -3 }, { 2486, 10, -3 }, { -754, 10, -3 }, { -1403, 10, -3 }, { 1403, 10, -3 }, { 1676, 10, -3 }, { 56, 10, -3 }, { -0, 10, 0 }, { -29966, 10, -4 }, { -21996, 10, -4 }, { -34641, 10, -4 }, { -48671, 10, -4 }, { -43301, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 21 }, aid2 { 8, 12, 8, 13, 14, 15, 13, 16, 17, 18, 19, 21, 22, 23, 23, 22 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2009.05.18" }, 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 { 516, 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 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 '00000371E07A30004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0CA1DE0230CFB2081408AC0324F24C0083F8A0612A 3848983D366C980C26B2E4B19B863828E4C011E8E80798D1220E00000000000801000000000000 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 "(E)-5-(2-allyloxyphenyl)-4-(1,3-benzothiazol-2-yl)pent-4-e noate" }, { 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)-4-(1,3-benzothiazol-2-yl)-5-(2-prop-2-enoxyphenyl)-4-p entenoate" }, { 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 "(E)-4-(1,3-benzothiazol-2-yl)-5-(2-prop-2-enoxyphen yl)pent-4-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 "(E)-4-(1,3-benzothiazol-2-yl)-5-(2-prop-2-enoxyphenyl)pent -4-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 "(E)-4-(1,3-benzothiazol-2-yl)-5-(2-prop-2-enoxyphenyl)pent -4-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)-5-(2-allyloxyphenyl)-4-(1,3-benzothiazol-2-yl)pent-4-e noate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19NO3S/c1-2-13-25-18-9-5-3-7-15(18)14-16(11-1 2-20(23)24)21-22-17-8-4-6-10-19(17)26-21/h2-10,14H,1,11-13H2,(H,23,24)/p-1/b16 -14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OTLNHQYREIFNAA-JQIJEIRASA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 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 "364.10073961" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18NO3S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCOC1=CC=CC=C1C=C(CCC(=O)[O-])C2=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 "C=CCOC1=CC=CC=C1/C=C(\CCC(=O)[O-])/C2=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 { 905, 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 "364.10073961" } }, count { heavy-atom 26, 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 } } }