PC-Compound ::= { id { id cid 60566430 }, 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 }, element { s, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 23, 16, 26, 29, 27, 30, 9, 12, 13, 11, 16, 42, 17, 21, 9, 10, 31, 32, 33, 34, 11, 35, 36, 37, 38, 14, 15, 39, 40, 41, 18, 43, 19, 44, 17, 23, 20, 45, 20, 46, 47, 22, 24, 25, 48, 26, 49, 28, 50, 27, 28, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 54345, 10, -4 }, { 25431, 10, -4 }, { 28934, 10, -4 }, { 46254, 10, -4 }, { 29945, 10, -4 }, { 39444, 10, -4 }, { 38164, 10, -4 }, { 31756, 10, -4 }, { 35823, 10, -4 }, { 37634, 10, -4 }, { 33566, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 28135, 10, -4 }, { 43958, 10, -4 }, { 35377, 10, -4 }, { 41254, 10, -4 }, { 32202, 10, -4 }, { 48025, 10, -4 }, { 42147, 10, -4 }, { 46254, 10, -4 }, { 46254, 10, -4 }, { 51254, 10, -4 }, { 37594, 10, -4 }, { 54915, 10, -4 }, { 37594, 10, -4 }, { 46254, 10, -4 }, { 54915, 10, -4 }, { 20274, 10, -4 }, { 54915, 10, -4 }, { 26616, 10, -4 }, { 27449, 10, -4 }, { 40963, 10, -4 }, { 4013, 10, -3 }, { 42774, 10, -4 }, { 4194, 10, -3 }, { 28426, 10, -4 }, { 29259, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 4561, 10, -3 }, { 21969, 10, -4 }, { 47602, 10, -4 }, { 28558, 10, -4 }, { 54191, 10, -4 }, { 44669, 10, -4 }, { 54899, 10, -4 }, { 32225, 10, -4 }, { 60284, 10, -4 }, { 60284, 10, -4 }, { 23374, 10, -4 }, { 14904, 10, -4 }, { 17174, 10, -4 }, { 51815, 10, -4 }, { 60284, 10, -4 }, { 58015, 10, -4 } }, y { { -22903, 10, -4 }, { -6348, 10, -4 }, { -58781, 10, -4 }, { -68781, 10, -4 }, { 46374, 10, -4 }, { 3833, 10, -4 }, { -22903, 10, -4 }, { 29149, 10, -4 }, { 38284, 10, -4 }, { 21059, 10, -4 }, { 11923, 10, -4 }, { 5551, 10, -3 }, { 45329, 10, -4 }, { 636, 10, -2 }, { 56555, 10, -4 }, { -5302, 10, -4 }, { -13392, 10, -4 }, { 72736, 10, -4 }, { 65691, 10, -4 }, { 73781, 10, -4 }, { -28781, 10, -4 }, { -38781, 10, -4 }, { -13392, 10, -4 }, { -43781, 10, -4 }, { -43781, 10, -4 }, { -53781, 10, -4 }, { -58781, 10, -4 }, { -53781, 10, -4 }, { -53781, 10, -4 }, { -73781, 10, -4 }, { 32616, 10, -4 }, { 24689, 10, -4 }, { 34817, 10, -4 }, { 42744, 10, -4 }, { 17592, 10, -4 }, { 25519, 10, -4 }, { 1539, 10, -3 }, { 7463, 10, -4 }, { 51495, 10, -4 }, { 44681, 10, -4 }, { 39163, 10, -4 }, { 4481, 10, -4 }, { 62952, 10, -4 }, { 51539, 10, -4 }, { 77752, 10, -4 }, { 66339, 10, -4 }, { 79445, 10, -4 }, { -8377, 10, -4 }, { -40681, 10, -4 }, { -40681, 10, -4 }, { -56881, 10, -4 }, { -48412, 10, -4 }, { -50681, 10, -4 }, { -5915, 10, -3 }, { -7915, 10, -3 }, { -76881, 10, -4 }, { -68412, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 12, 12, 14, 15, 17, 18, 19, 22, 22, 24, 25, 26, 27 }, aid2 { 21, 23, 17, 21, 14, 15, 18, 19, 23, 20, 20, 24, 25, 26, 28, 27, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 518, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B3000400000000000000000000000000160000000306000 00000000000001D000001E04100000000C0CC5DE06B2C793C81408AC032572540082F8A0672A38 0888B5BEECD80D66A2E4B1BB94302A64D611EAE887B0D0120E2000010000004000400002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(3,4-dimethoxyphenyl)-N-[4-(N-methylanilino)butyl]thiazole -4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(3,4-dimethoxyphenyl)-N-[4-(N-methylanilino)butyl]-4-thiaz olecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(3,4-dimethoxyphenyl)-N-[4-(N-methylanilino)butyl]-1,3-thi azole-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(3,4-dimethoxyphenyl)-N-[4-[methyl(phenyl)amino]butyl]-1,3 -thiazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(3,4-dimethoxyphenyl)-N-[4-(N-methylanilino)butyl]thiazole -4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C23H27N3O3S/c1-26(18-9-5-4-6-10-18)14-8-7-13-24-22( 27)19-16-30-23(25-19)17-11-12-20(28-2)21(15-17)29-3/h4-6,9-12,15-16H,7-8,13-14 H2,1-3H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "ZRSDIYZCCGEBQR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 425177313, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H27N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 42554378, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN(CCCCNC(=O)C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN(CCCCNC(=O)C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 919, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 425177313, 10, -6 } } }, count { heavy-atom 30, 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 2 } }