PC-Compound ::= { id { id cid 60602296 }, 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, 64, 65, 66, 67 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 27, 22, 30, 33, 31, 34, 8, 9, 14, 21, 22, 55, 24, 25, 10, 37, 38, 11, 35, 36, 13, 39, 40, 12, 41, 42, 13, 43, 44, 45, 46, 15, 47, 48, 16, 17, 19, 49, 20, 50, 19, 20, 21, 51, 52, 53, 54, 23, 24, 56, 57, 27, 26, 28, 29, 58, 30, 59, 32, 60, 31, 32, 61, 62, 63, 64, 65, 66, 67 }, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 48903, 10, -4 }, { 6473, 10, -3 }, { 25878, 10, -4 }, { 37634, 10, -4 }, { 116691, 10, -4 }, { 8205, 10, -3 }, { 63684, 10, -4 }, { 107682, 10, -4 }, { 125701, 10, -4 }, { 105456, 10, -4 }, { 127926, 10, -4 }, { 121691, 10, -4 }, { 111691, 10, -4 }, { 116691, 10, -4 }, { 108031, 10, -4 }, { 108031, 10, -4 }, { 99371, 10, -4 }, { 9071, 10, -3 }, { 99371, 10, -4 }, { 9071, 10, -3 }, { 8205, 10, -3 }, { 7339, 10, -3 }, { 7339, 10, -3 }, { 6473, 10, -3 }, { 53903, 10, -4 }, { 49836, 10, -4 }, { 55594, 10, -4 }, { 3989, 10, -3 }, { 55714, 10, -4 }, { 35823, 10, -4 }, { 41701, 10, -4 }, { 51646, 10, -4 }, { 2, 10, 0 }, { 43511, 10, -4 }, { 127081, 10, -4 }, { 131901, 10, -4 }, { 101482, 10, -4 }, { 106302, 10, -4 }, { 101591, 10, -4 }, { 9987, 10, -3 }, { 133512, 10, -4 }, { 131792, 10, -4 }, { 127277, 10, -4 }, { 120312, 10, -4 }, { 113071, 10, -4 }, { 106105, 10, -4 }, { 118812, 10, -4 }, { 122797, 10, -4 }, { 1134, 10, -2 }, { 99371, 10, -4 }, { 99371, 10, -4 }, { 85341, 10, -4 }, { 7993, 10, -3 }, { 75944, 10, -4 }, { 8742, 10, -3 }, { 75511, 10, -4 }, { 79496, 10, -4 }, { 54305, 10, -4 }, { 36246, 10, -4 }, { 6188, 10, -3 }, { 5529, 10, -3 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 38496, 10, -4 }, { 47156, 10, -4 }, { 48527, 10, -4 } }, y { { -15989, 10, -4 }, { 7375, 10, -4 }, { -45011, 10, -4 }, { -61191, 10, -4 }, { 47375, 10, -4 }, { 7375, 10, -4 }, { -2257, 10, -3 }, { 51714, 10, -4 }, { 51714, 10, -4 }, { 61463, 10, -4 }, { 61463, 10, -4 }, { 69281, 10, -4 }, { 69281, 10, -4 }, { 37375, 10, -4 }, { 32375, 10, -4 }, { 22375, 10, -4 }, { 37375, 10, -4 }, { 22375, 10, -4 }, { 17375, 10, -4 }, { 32375, 10, -4 }, { 17375, 10, -4 }, { 2375, 10, -4 }, { -7625, 10, -4 }, { -12625, 10, -4 }, { -24649, 10, -4 }, { -33785, 10, -4 }, { -8558, 10, -4 }, { -3483, 10, -3 }, { -41875, 10, -4 }, { -43966, 10, -4 }, { -52056, 10, -4 }, { -5101, 10, -3 }, { -36921, 10, -4 }, { -69281, 10, -4 }, { 45669, 10, -4 }, { 51714, 10, -4 }, { 51714, 10, -4 }, { 45669, 10, -4 }, { 6631, 10, -3 }, { 58773, 10, -4 }, { 58773, 10, -4 }, { 6631, 10, -3 }, { 71972, 10, -4 }, { 75326, 10, -4 }, { 75326, 10, -4 }, { 71972, 10, -4 }, { 31549, 10, -4 }, { 38452, 10, -4 }, { 19275, 10, -4 }, { 43575, 10, -4 }, { 11175, 10, -4 }, { 35475, 10, -4 }, { 23201, 10, -4 }, { 16298, 10, -4 }, { 4275, 10, -4 }, { -13451, 10, -4 }, { -6548, 10, -4 }, { -2493, 10, -4 }, { -29814, 10, -4 }, { -41227, 10, -4 }, { -56026, 10, -4 }, { -33276, 10, -4 }, { -31905, 10, -4 }, { -40565, 10, -4 }, { -72926, 10, -4 }, { -74297, 10, -4 }, { -65637, 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, 15, 15, 16, 17, 18, 18, 24, 26, 26, 28, 29, 30, 31 }, aid2 { 25, 27, 24, 25, 16, 17, 19, 20, 19, 20, 27, 28, 29, 30, 32, 31, 32 } } } } } }, 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 { 608, 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 9 }, { 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 '00000371F07B3000400000000000000000000000000160000000306000 00058000000001D000001E04100000000C0CC5DE06B28793C81408AC032572540082F8A0612A38 0888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0120E6000010000004000C00002000000 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 "N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxyp henyl)thiazol-4-yl]acetamide" }, { 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 "N-[[4-(1-azepanylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxyph enyl)-4-thiazolyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxyp henyl)-1,3-thiazol-4-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxyp henyl)-1,3-thiazol-4-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(azepan-1-ylmethyl)benzyl]-2-[2-(3,4-dimethoxyphenyl)th iazol-4-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C27H33N3O3S/c1-32-24-12-11-22(15-25(24)33-2)27-29-2 3(19-34-27)16-26(31)28-17-20-7-9-21(10-8-20)18-30-13-5-3-4-6-14-30/h7-12,15,19 H,3-6,13-14,16-18H2,1-2H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "PKFBLXJWXICXMI-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 { 43, 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 { 479224263, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H33N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 47963422, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC=C(C=C3)CN4CCCCCC4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC=C(C=C3)CN4CCCCCC4)OC" }, { 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 { 479224263, 10, -6 } } }, count { heavy-atom 34, 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 } }