PC-Compounds ::= { { id { id cid 71719216 }, 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 { cl, s, o, o, o, o, o, o, o, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28 }, aid2 { 19, 22, 24, 13, 14, 12, 38, 16, 23, 17, 41, 21, 29, 48, 29, 15, 21, 37, 24, 28, 13, 17, 30, 31, 32, 18, 19, 16, 20, 18, 33, 34, 35, 20, 36, 22, 39, 40, 42, 43, 44, 25, 27, 45, 27, 28, 29, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 17, below 30, 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 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 45981, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 71962, 10, -4 } }, y { { -2905, 10, -3 }, { 2095, 10, -3 }, { -3905, 10, -3 }, { -5905, 10, -3 }, { -905, 10, -3 }, { -6905, 10, -3 }, { 95, 10, -3 }, { 6595, 10, -3 }, { 6595, 10, -3 }, { 95, 10, -3 }, { 3595, 10, -3 }, { -5405, 10, -3 }, { -4405, 10, -3 }, { -2905, 10, -3 }, { -905, 10, -3 }, { -1405, 10, -3 }, { -5905, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { -1405, 10, -3 }, { 595, 10, -3 }, { 1595, 10, -3 }, { -1405, 10, -3 }, { 3095, 10, -3 }, { 3595, 10, -3 }, { 5095, 10, -3 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 6095, 10, -3 }, { -6025, 10, -3 }, { -38224, 10, -4 }, { -45127, 10, -4 }, { -53224, 10, -4 }, { -60127, 10, -4 }, { -2715, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -6525, 10, -3 }, { 21776, 10, -4 }, { 14873, 10, -4 }, { -7215, 10, -3 }, { -8681, 10, -4 }, { -1715, 10, -3 }, { -19419, 10, -4 }, { 3285, 10, -3 }, { 4905, 10, -3 }, { 4905, 10, -3 }, { 7215, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 14, 14, 15, 15, 16, 19, 24, 25, 26, 26 }, aid2 { 24, 28, 4, 18, 19, 16, 20, 18, 20, 25, 27, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 544, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38004400000000000000000000000000000000003C40 0000000000000001C000001E06100800000C1EE5DA26BECF92C81608A80235F75C0082D820752F 7008D8393F6FD80F37FBE5B79B8779A8E7D415FBF9C7B8710E0C006000080200180000C0001004 003000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[2-[5-chloro-4-(2,3-dihydroxypropoxy)-2-methoxy-anilino] -2-oxo-ethyl]sulfanylpyridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[[2-[5-chloro-4-(2,3-dihydroxypropoxy)-2-methoxyanilino] -2-oxoethyl]thio]-3-pyridinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[2-[5-chloro-4-(2,3-dihydroxypropoxy)-2-methoxyanilino]- 2-oxoethyl]sulfanylpyridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[2-[5-chloro-4-(2,3-dihydroxypropoxy)-2-methoxyanilino]- 2-oxoethyl]sulfanylpyridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[2-[[4-[2,3-bis(oxidanyl)propoxy]-5-chloranyl-2-methoxy- phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[[2-(5-chloro-4-glyceryloxy-2-methoxy-anilino)-2-keto-et hyl]thio]nicotinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19 )4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H, 21,24)(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JUOFKXYNMCCWAA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 14, 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 "442.0601498" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H19ClN2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OCC(CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OCC(CO)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 164, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.0601498" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }