PC-Compounds ::= { { id { id cid 51558302 }, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, element { s, o, o, o, o, n, n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 26, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 24, 20, 30, 16, 29, 32, 29, 11, 16, 38, 10, 24, 39, 17, 24, 42, 12, 13, 16, 14, 15, 18, 19, 14, 34, 15, 35, 36, 37, 22, 23, 25, 40, 26, 41, 25, 26, 27, 28, 29, 27, 43, 28, 44, 45, 46, 47, 48, 31, 49, 50, 51, 52, 53, 33, 54, 55, 56, 57, 58 }, order { double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 95482, 10, -4 }, { 89282, 10, -4 }, { 83082, 10, -4 } }, y { { 2, 10, 0 }, { -65, 10, -1 }, { -25, 10, -1 }, { 65, 10, -1 }, { 5, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { 4, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { 5, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 25, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { -7, 10, 0 }, { -8, 10, 0 }, { 7, 10, 0 }, { 8, 10, 0 }, { -81, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { -219, 10, -2 }, { 231, 10, -2 }, { -369, 10, -2 }, { -369, 10, -2 }, { 381, 10, -2 }, { 288, 10, -2 }, { 531, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { 369, 10, -2 }, { 612, 10, -2 }, { -64174, 10, -4 }, { -71077, 10, -4 }, { -8, 10, 0 }, { -862, 10, -2 }, { -8, 10, 0 }, { 64174, 10, -4 }, { 71077, 10, -4 }, { 8, 10, 0 }, { 862, 10, -2 }, { 8, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 11, 12, 13, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 12, 13, 14, 15, 18, 19, 14, 15, 22, 23, 25, 26, 25, 26, 27, 28, 27, 28 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 638, 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 5 }, { 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 3 }, { 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 9 }, { 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 '00000371E07B38004000000000000000000000000000000000003060 C0000000000000015000001E04100000000C0CA1980233CE82C004008C0225D258008208002522 09088801066CC88C2632C4B59B863928ECD413C8E9A7B8D9239E08400000000000001080000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate" }, { 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 "4-[[[4-[(4-ethoxyanilino)-oxomethyl]anilino]-sulfanylidene methyl]amino]benzoic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[4-(p-phenetylcarbamoyl)phenyl]thiocarbamoylamino]benzo ic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H25N3O4S/c1-3-31-22-15-13-19(14-16-22)26-23(29 )17-5-9-20(10-6-17)27-25(33)28-21-11-7-18(8-12-21)24(30)32-4-2/h5-16H,3-4H2,1- 2H3,(H,26,29)(H2,27,28,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DCSWSJOWUXHIPZ-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 { 45, 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 "463.15657746" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H25N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)C(= O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)C(= O)OCC" }, { 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 { 121, 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 "463.15657746" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }