PC-Compound ::= { id { id cid 1637301 }, 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 }, 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, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 14, 10, 15, 11, 18, 25, 19, 26, 11, 14, 33, 13, 14, 9, 10, 27, 28, 11, 29, 30, 31, 32, 13, 16, 17, 19, 21, 18, 34, 20, 35, 20, 22, 36, 23, 37, 24, 38, 24, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { 64103, 10, -4 }, { 114939, 10, -4 }, { 79939, 10, -4 }, { 2866, 10, -3 }, { 124939, 10, -4 }, { 79939, 10, -4 }, { 64103, 10, -4 }, { 99939, 10, -4 }, { 94939, 10, -4 }, { 109939, 10, -4 }, { 84939, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 124939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 129939, 10, -4 }, { 3732, 10, -3 }, { 129939, 10, -4 }, { 139939, 10, -4 }, { 139939, 10, -4 }, { 144939, 10, -4 }, { 2, 10, 0 }, { 129939, 10, -4 }, { 94113, 10, -4 }, { 101016, 10, -4 }, { 100765, 10, -4 }, { 93863, 10, -4 }, { 115765, 10, -4 }, { 108863, 10, -4 }, { 83039, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 126839, 10, -4 }, { 143039, 10, -4 }, { 143039, 10, -4 }, { 151139, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 12457, 10, -3 }, { 133039, 10, -4 }, { 135309, 10, -4 } }, y { { 29028, 10, -4 }, { -5, 10, -1 }, { 366, 10, -3 }, { 30981, 10, -4 }, { -2232, 10, -3 }, { 20981, 10, -4 }, { 12933, 10, -4 }, { 366, 10, -3 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 1232, 10, -3 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { 20981, 10, -4 }, { -5, 10, -1 }, { 30981, 10, -4 }, { 10981, 10, -4 }, { 25981, 10, -4 }, { -1366, 10, -3 }, { 15981, 10, -4 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -5, 10, -1 }, { 25981, 10, -4 }, { -30981, 10, -4 }, { 154, 10, -3 }, { -2446, 10, -4 }, { 14441, 10, -4 }, { 18426, 10, -4 }, { 5781, 10, -4 }, { 9766, 10, -4 }, { 2635, 10, -3 }, { 37181, 10, -4 }, { 4781, 10, -4 }, { 12881, 10, -4 }, { 903, 10, -3 }, { -1903, 10, -3 }, { 903, 10, -3 }, { -5, 10, -1 }, { 3135, 10, -3 }, { 22881, 10, -4 }, { 20611, 10, -4 }, { -34081, 10, -4 }, { -3635, 10, -3 }, { -27881, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 12, 12, 13, 15, 15, 16, 17, 18, 19, 21, 22, 23 }, aid2 { 12, 14, 13, 14, 13, 16, 17, 19, 21, 18, 20, 20, 22, 23, 24, 24 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 453, 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 8 }, { 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 '00000371E07B3800400000000000000000000000000160000000306000 00000000005801F400001E0410000000080CA1D60233D7B2C81408AC012572740083F8A9612A39 49983D36EC988D26B2E4B99B86382AECD1134AE827B24000000040000400004100008000080000 8200000000000000'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-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2-methoxyphenoxy)buta namide" }, { 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-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2-methoxyphenoxy)buta namide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2-methoxyphenoxy)buta namide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2-methoxyphenoxy)buta namide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2-methoxyphenoxy)buty ramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H20N2O4S/c1-23-13-9-10-14-17(12-13)26-19(20-14)2 1-18(22)8-5-11-25-16-7-4-3-6-15(16)24-2/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,20 ,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UPKGGIKYNHLTPU-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 { 38, 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 { 372114378, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H20N2O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3724381, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC2=C(C=C1)N=C(S2)NC(=O)CCCOC3=CC=CC=C3OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC2=C(C=C1)N=C(S2)NC(=O)CCCOC3=CC=CC=C3OC" }, { 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 { 979, 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 { 372114378, 10, -6 } } }, count { heavy-atom 26, 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 5 } }