PC-Compounds ::= { { id { id cid 42936960 }, 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 }, 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, 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, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 15, 14, 17, 14, 22, 24, 29, 11, 16, 8, 9, 11, 30, 10, 14, 31, 12, 32, 33, 13, 34, 35, 13, 36, 37, 16, 18, 19, 22, 38, 39, 20, 40, 21, 41, 21, 42, 43, 23, 24, 25, 26, 27, 44, 28, 45, 28, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 14, below 31, parity any, type tetrahedral } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 59519, 10, -4 }, { 70719, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 49519, 10, -4 }, { 65719, 10, -4 }, { 41419, 10, -4 }, { 49519, 10, -4 }, { 77249, 10, -4 }, { 85719, 10, -4 }, { 87988, 10, -4 } }, y { { 37688, 10, -4 }, { 366, 10, -3 }, { 1232, 10, -3 }, { -1366, 10, -3 }, { -30981, 10, -4 }, { 21594, 10, -4 }, { 29641, 10, -4 }, { 20981, 10, -4 }, { 38301, 10, -4 }, { 20981, 10, -4 }, { 29641, 10, -4 }, { 38301, 10, -4 }, { 29641, 10, -4 }, { 1232, 10, -3 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { -5, 10, -1 }, { 39641, 10, -4 }, { 19641, 10, -4 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { -30981, 10, -4 }, { -2232, 10, -3 }, { -39641, 10, -4 }, { -30981, 10, -4 }, { -39641, 10, -4 }, { -39641, 10, -4 }, { 3501, 10, -3 }, { 15611, 10, -4 }, { 44407, 10, -4 }, { 40422, 10, -4 }, { 14875, 10, -4 }, { 1886, 10, -3 }, { 43671, 10, -4 }, { 29641, 10, -4 }, { -1015, 10, -4 }, { -8985, 10, -4 }, { 45841, 10, -4 }, { 13441, 10, -4 }, { 37741, 10, -4 }, { 21541, 10, -4 }, { -16951, 10, -4 }, { -4501, 10, -3 }, { -30981, 10, -4 }, { -4501, 10, -3 }, { -42741, 10, -4 }, { -4501, 10, -3 }, { -36541, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 8, 15, 15, 16, 18, 19, 20, 23, 23, 24, 25, 26, 27 }, aid2 { 11, 15, 11, 16, 11, 14, 16, 18, 19, 20, 21, 21, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 624, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07A38004000000000000000000000000001600000003060 8000000000005801F400001E04000000000D0CA1DE0232CFB2081408AC03A4F24C0283F8A0652A 3848983D766CD80C26B6E4B59F86316864E011E8E987FCC8A08E80000000000801000000000000 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 "[2-(2-methoxyphenyl)-2-oxo-ethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate" }, { 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 "6-(1,3-benzothiazol-2-yl)-1-cyclohex-3-enecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] 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 "[2-(2-methoxyphenyl)-2-oxoethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate" }, { 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-(2-methoxyphenyl)-2-oxoethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate" }, { 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-(2-methoxyphenyl)-2-oxidanylidene-ethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate" }, { 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 "6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid [2-keto-2-(2-methoxyphenyl)ethyl] 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/C23H21NO4S/c1-27-20-12-6-4-10-17(20)19(25)14-28-2 3(26)16-9-3-2-8-15(16)22-24-18-11-5-7-13-21(18)29-22/h2-7,10-13,15-16H,8-9,14H 2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HPLQYDQIHIZGRR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "407.11912932" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.5" }, { 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(=O)COC(=O)C2CC=CCC2C3=NC4=CC=CC=C4S3" }, { 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=C1C(=O)COC(=O)C2CC=CCC2C3=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 "2021.05.07" }, value fval { 937, 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 "407.11912932" } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }