PC-Compounds ::= { { id { id cid 58982201 }, 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 }, element { s, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29 }, aid2 { 26, 29, 12, 13, 13, 20, 42, 22, 54, 55, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 14, 15, 16, 18, 43, 19, 44, 18, 19, 21, 45, 46, 22, 23, 24, 26, 25, 27, 47, 29, 48, 28, 49, 50, 28, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 75622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 88712, 10, -4 }, { 2866, 10, -3 }, { 72532, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 85622, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 2866, 10, -3 }, { 94608, 10, -4 }, { 2866, 10, -3 }, { 66635, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 89266, 10, -4 }, { 45981, 10, -4 }, { 5135, 10, -3 } }, y { { 70794, 10, -4 }, { 10406, 10, -4 }, { -29594, 10, -4 }, { -44594, 10, -4 }, { -64594, 10, -4 }, { -4594, 10, -4 }, { -14594, 10, -4 }, { 406, 10, -4 }, { -19594, 10, -4 }, { 10406, 10, -4 }, { -29594, 10, -4 }, { 15406, 10, -4 }, { -34594, 10, -4 }, { 25406, 10, -4 }, { 30406, 10, -4 }, { 30406, 10, -4 }, { 45406, 10, -4 }, { 40406, 10, -4 }, { 40406, 10, -4 }, { -49594, 10, -4 }, { 55406, 10, -4 }, { -59594, 10, -4 }, { -44594, 10, -4 }, { 61284, 10, -4 }, { -64594, 10, -4 }, { 61284, 10, -4 }, { -49594, 10, -4 }, { -59594, 10, -4 }, { 70794, 10, -4 }, { 1232, 10, -4 }, { -5671, 10, -4 }, { -2042, 10, -3 }, { -13518, 10, -4 }, { -542, 10, -3 }, { 1482, 10, -4 }, { -13768, 10, -4 }, { -20671, 10, -4 }, { 16232, 10, -4 }, { 9329, 10, -4 }, { -3542, 10, -3 }, { -28518, 10, -4 }, { -47694, 10, -4 }, { 27306, 10, -4 }, { 27306, 10, -4 }, { 43506, 10, -4 }, { 43506, 10, -4 }, { -38394, 10, -4 }, { 59368, 10, -4 }, { -70794, 10, -4 }, { 59368, 10, -4 }, { -46494, 10, -4 }, { -62694, 10, -4 }, { 7581, 10, -3 }, { -70794, 10, -4 }, { -61494, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 14, 14, 15, 16, 17, 17, 20, 20, 21, 21, 22, 23, 24, 25, 27 }, aid2 { 26, 29, 15, 16, 18, 19, 18, 19, 22, 23, 24, 26, 25, 27, 29, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 519, 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 4 }, { 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 2 }, { 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 10 }, { 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 '00000371E07B30004000000000000000000000000001200000003060 0000000000000001D000001E04100000000C0C85D800B0C182C000088C02A5525000830080250A 104888190074C8086032E09591942108609400E8C9871888C08EC0000000000000208000000000 000040000000000000'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 "N-(2-aminophenyl)-8-oxo-8-[4-(3-thienyl)phenyl]octanamide" }, { 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 "N-(2-aminophenyl)-8-oxo-8-[4-(3-thiophenyl)phenyl]octanami de" }, { 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 "N-(2-aminophenyl)-8-oxo-8-(4-thiophen-3-ylphenyl)oc tanamide" }, { 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 "N-(2-aminophenyl)-8-oxo-8-(4-thiophen-3-ylphenyl)octanamide" }, { 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 "N-(2-aminophenyl)-8-oxidanylidene-8-(4-thiophen-3-ylphenyl )octanamide" }, { 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 "N-(2-aminophenyl)-8-keto-8-[4-(3-thienyl)phenyl]caprylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H26N2O2S/c25-21-7-5-6-8-22(21)26-24(28)10-4-2- 1-3-9-23(27)19-13-11-18(12-14-19)20-15-16-29-17-20/h5-8,11-17H,1-4,9-10,25H2,( H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZJWUEAXGDJAXGZ-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 { 48, 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 "406.17149925" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)N)NC(=O)CCCCCCC(=O)C2=CC=C(C=C2)C3=CSC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)N)NC(=O)CCCCCCC(=O)C2=CC=C(C=C2)C3=CSC=C3" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.17149925" } }, count { heavy-atom 29, 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 } } }