PC-Compounds ::= { { id { id cid 2208583 }, 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 { cl, s, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 17, 12, 13, 11, 18, 31, 44, 31, 11, 14, 17, 17, 18, 35, 11, 15, 18, 15, 19, 16, 20, 23, 24, 32, 21, 22, 20, 33, 34, 26, 36, 27, 37, 28, 38, 29, 39, 26, 27, 31, 40, 30, 41, 30, 42, 43 }, order { single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 18, right 15, rtop 32, rbottom 12, 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 { { 5348, 10, -3 }, { 96742, 10, -4 }, { 54011, 10, -4 }, { 62101, 10, -4 }, { 79421, 10, -4 }, { 23644, 10, -4 }, { 37657, 10, -4 }, { 79421, 10, -4 }, { 88082, 10, -4 }, { 70761, 10, -4 }, { 70761, 10, -4 }, { 62101, 10, -4 }, { 57101, 10, -4 }, { 79421, 10, -4 }, { 62101, 10, -4 }, { 51223, 10, -4 }, { 88082, 10, -4 }, { 79421, 10, -4 }, { 70191, 10, -4 }, { 67101, 10, -4 }, { 5529, 10, -3 }, { 41278, 10, -4 }, { 88082, 10, -4 }, { 70761, 10, -4 }, { 39467, 10, -4 }, { 49413, 10, -4 }, { 354, 10, -2 }, { 88082, 10, -4 }, { 70761, 10, -4 }, { 79421, 10, -4 }, { 3359, 10, -3 }, { 56732, 10, -4 }, { 76088, 10, -4 }, { 70745, 10, -4 }, { 93451, 10, -4 }, { 61456, 10, -4 }, { 38756, 10, -4 }, { 93451, 10, -4 }, { 65392, 10, -4 }, { 29234, 10, -4 }, { 93451, 10, -4 }, { 65392, 10, -4 }, { 79421, 10, -4 }, { 2, 10, 0 } }, y { { 51397, 10, -4 }, { -28442, 10, -4 }, { 7436, 10, -4 }, { -28442, 10, -4 }, { 1558, 10, -4 }, { 48262, 10, -4 }, { 58442, 10, -4 }, { -28442, 10, -4 }, { -13442, 10, -4 }, { -13442, 10, -4 }, { -23442, 10, -4 }, { 1558, 10, -4 }, { 16946, 10, -4 }, { -38442, 10, -4 }, { -8442, 10, -4 }, { 25036, 10, -4 }, { -23442, 10, -4 }, { -8442, 10, -4 }, { 7436, 10, -4 }, { 16946, 10, -4 }, { 34172, 10, -4 }, { 23991, 10, -4 }, { -43442, 10, -4 }, { -43442, 10, -4 }, { 41217, 10, -4 }, { 42262, 10, -4 }, { 32081, 10, -4 }, { -53442, 10, -4 }, { -53442, 10, -4 }, { -58442, 10, -4 }, { 49307, 10, -4 }, { -11542, 10, -4 }, { 552, 10, -3 }, { 21962, 10, -4 }, { -10342, 10, -4 }, { 3482, 10, -3 }, { 18327, 10, -4 }, { -40342, 10, -4 }, { -40342, 10, -4 }, { 31433, 10, -4 }, { -56542, 10, -4 }, { -56542, 10, -4 }, { -64642, 10, -4 }, { 53277, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 12, 13, 14, 14, 16, 16, 19, 21, 22, 23, 24, 25, 25, 28, 29 }, aid2 { 12, 13, 19, 20, 23, 24, 21, 22, 20, 26, 27, 28, 29, 26, 27, 30, 30 } } } } } }, 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 { 797, 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 2 }, { 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 4 }, { 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 '00000371C07B38004400000000000000000000000001200000003C60 8000000000000001D000001E06100800000C0E81982031CC83C006408C02A5D258008208002527 09088801066EC88C263ACDF79B867928ECC513C8FDA798C8F08E40000020000100008000004000 020000000000000000'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 "2-chloro-4-[5-[(E)-(4,6-dioxo-1-phenyl-2-thioxo-hexahydrop yrimidin-5-ylidene)methyl]-2-furyl]benzoic acid" }, { 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 "2-chloro-4-[5-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3 -diazinan-5-ylidene)methyl]-2-furanyl]benzoic acid" }, { 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 "2-chloro-4-[5-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylid ene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid" }, { 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 "2-chloro-4-[5-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3 -diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid" }, { 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 "4-[5-[(E)-[4,6-bis(oxidanylidene)-1-phenyl-2-sulfanylidene -1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chloranyl-benzoic acid" }, { 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 "2-chloro-4-[5-[(E)-(4,6-diketo-1-phenyl-2-thioxo-hexahydro pyrimidin-5-ylidene)methyl]-2-furyl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H13ClN2O5S/c23-17-10-12(6-8-15(17)21(28)29)18- 9-7-14(30-18)11-16-19(26)24-22(31)25(20(16)27)13-4-2-1-3-5-13/h1-11H,(H,28,29) (H,24,26,31)/b16-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WETBJOIOAYPEBW-LFIBNONCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.0233704" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H13ClN2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)C(=O)O)Cl )C(=O)NC2=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)C(=O)O) Cl)/C(=O)NC2=S" }, { 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 { 132, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.0233704" } }, 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 } } }