PC-Compound ::= { id { id cid 69575456 }, 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, 59, 60, 61, 62, 63 }, element { s, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 22, 23, 17, 18, 24, 20, 26, 32, 33, 13, 17, 44, 21, 23, 9, 10, 13, 34, 11, 37, 38, 12, 35, 36, 12, 41, 42, 39, 40, 14, 43, 15, 16, 18, 45, 19, 46, 21, 20, 20, 47, 22, 48, 25, 49, 50, 51, 27, 52, 53, 54, 55, 56, 28, 29, 30, 57, 31, 58, 32, 59, 32, 60, 61, 62, 63 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 8, bottom 14, below 43, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 62916, 10, -4 }, { 96063, 10, -4 }, { 78742, 10, -4 }, { 96063, 10, -4 }, { 24067, 10, -4 }, { 87403, 10, -4 }, { 77697, 10, -4 }, { 104723, 10, -4 }, { 113859, 10, -4 }, { 105768, 10, -4 }, { 12055, 10, -3 }, { 11555, 10, -3 }, { 96063, 10, -4 }, { 96063, 10, -4 }, { 87403, 10, -4 }, { 104723, 10, -4 }, { 87403, 10, -4 }, { 87403, 10, -4 }, { 104723, 10, -4 }, { 96063, 10, -4 }, { 78742, 10, -4 }, { 69607, 10, -4 }, { 67916, 10, -4 }, { 70082, 10, -4 }, { 63848, 10, -4 }, { 104723, 10, -4 }, { 53903, 10, -4 }, { 48025, 10, -4 }, { 49836, 10, -4 }, { 3808, 10, -3 }, { 3989, 10, -3 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 105048, 10, -4 }, { 10512, 10, -3 }, { 99568, 10, -4 }, { 110759, 10, -4 }, { 118874, 10, -4 }, { 121214, 10, -4 }, { 113634, 10, -4 }, { 124698, 10, -4 }, { 125566, 10, -4 }, { 96063, 10, -4 }, { 82033, 10, -4 }, { 82033, 10, -4 }, { 110092, 10, -4 }, { 110092, 10, -4 }, { 68318, 10, -4 }, { 73182, 10, -4 }, { 64713, 10, -4 }, { 66982, 10, -4 }, { 69864, 10, -4 }, { 63416, 10, -4 }, { 101623, 10, -4 }, { 110092, 10, -4 }, { 107823, 10, -4 }, { 50547, 10, -4 }, { 5348, 10, -3 }, { 34436, 10, -4 }, { 37369, 10, -4 }, { 25664, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 } }, y { { 18626, 10, -4 }, { 15262, 10, -4 }, { -34738, 10, -4 }, { -44738, 10, -4 }, { 40603, 10, -4 }, { 262, 10, -4 }, { 25207, 10, -4 }, { 262, 10, -4 }, { -3806, 10, -4 }, { 10207, 10, -4 }, { 3626, 10, -4 }, { 12286, 10, -4 }, { -4738, 10, -4 }, { -14738, 10, -4 }, { -19738, 10, -4 }, { -19738, 10, -4 }, { 10262, 10, -4 }, { -29738, 10, -4 }, { -29738, 10, -4 }, { -34738, 10, -4 }, { 15262, 10, -4 }, { 11194, 10, -4 }, { 27286, 10, -4 }, { -29738, 10, -4 }, { 36422, 10, -4 }, { -49738, 10, -4 }, { 37467, 10, -4 }, { 29377, 10, -4 }, { 46602, 10, -4 }, { 30422, 10, -4 }, { 47648, 10, -4 }, { 39558, 10, -4 }, { 49738, 10, -4 }, { -593, 10, -3 }, { 16373, 10, -4 }, { 10207, 10, -4 }, { -9175, 10, -4 }, { -745, 10, -3 }, { 14808, 10, -4 }, { 18183, 10, -4 }, { -982, 10, -4 }, { 727, 10, -3 }, { 1462, 10, -4 }, { -2838, 10, -4 }, { -16638, 10, -4 }, { -16638, 10, -4 }, { -32838, 10, -4 }, { 513, 10, -3 }, { -24369, 10, -4 }, { -26638, 10, -4 }, { -35108, 10, -4 }, { 37922, 10, -4 }, { 42606, 10, -4 }, { -55108, 10, -4 }, { -52838, 10, -4 }, { -44369, 10, -4 }, { 23713, 10, -4 }, { 51618, 10, -4 }, { 25406, 10, -4 }, { 53312, 10, -4 }, { 5226, 10, -3 }, { 55402, 10, -4 }, { 47216, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 13, 14, 14, 15, 16, 18, 19, 21, 27, 27, 28, 29, 30, 31 }, aid2 { 22, 23, 21, 23, 6, 15, 16, 18, 19, 20, 20, 22, 28, 29, 30, 31, 32, 32 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 609, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B38004000000000000000000000000001E2000000306000 00000000000001D000001E04100000000D2CC5DE06B28792C81408AC032572540082F8A0672A38 088895BEACC80D6622A4B13B94302A64D611AAA887B0D0F30E2000010000004000400002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphe nyl)methyl]thiazole-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphe nyl)methyl]-4-thiazolecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphe nyl)methyl]-1,3-thiazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphe nyl)methyl]-1,3-thiazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-p-anisyl-thiaz ole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C26H30N2O4S/c1-30-20-11-8-17(9-12-20)14-24-27-21(16 -33-24)26(29)28-25(18-6-4-5-7-18)19-10-13-22(31-2)23(15-19)32-3/h8-13,15-16,18 ,25H,4-7,14H2,1-3H3,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "XAJBKVIVKBRGCT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 466192628, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C26H30N2O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4665924, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC=C(C=C1)CC2=NC(=CS2)C(=O)NC(C3CCCC3)C4=CC(=C(C=C4)OC) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC=C(C=C1)CC2=NC(=CS2)C(=O)NC(C3CCCC3)C4=CC(=C(C=C4)OC) OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 979, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 466192628, 10, -6 } } }, count { heavy-atom 33, 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 2 } }