PC-Compound ::= { id { id cid 3545496 }, 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 }, element { s, s, o, 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, 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, 1, 1, 2, 2, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 23, 23, 23, 24, 25, 26, 26, 27, 27, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 3, 4, 7, 14, 20, 22, 29, 32, 28, 10, 12, 16, 21, 22, 22, 28, 11, 34, 35, 13, 36, 37, 15, 38, 39, 19, 40, 41, 17, 18, 42, 43, 44, 20, 26, 24, 45, 25, 46, 47, 48, 49, 27, 30, 50, 51, 24, 25, 28, 52, 53, 31, 54, 29, 55, 31, 56, 57, 58, 59, 33, 60, 61, 62, 63, 64 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 1336, 10, -2 }, { 72764, 10, -4 }, { 1336, 10, -2 }, { 1336, 10, -2 }, { 3732, 10, -3 }, { 886, 10, -2 }, { 1436, 10, -2 }, { 72764, 10, -4 }, { 886, 10, -2 }, { 1486, 10, -2 }, { 1586, 10, -2 }, { 1486, 10, -2 }, { 1636, 10, -2 }, { 1236, 10, -2 }, { 1586, 10, -2 }, { 63301, 10, -4 }, { 1186, 10, -2 }, { 1186, 10, -2 }, { 1736, 10, -2 }, { 63301, 10, -4 }, { 7587, 10, -3 }, { 786, 10, -2 }, { 1036, 10, -2 }, { 1086, 10, -2 }, { 1086, 10, -2 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 936, 10, -2 }, { 45981, 10, -4 }, { 85655, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 142773, 10, -4 }, { 149676, 10, -4 }, { 164426, 10, -4 }, { 157523, 10, -4 }, { 149676, 10, -4 }, { 142773, 10, -4 }, { 157773, 10, -4 }, { 164676, 10, -4 }, { 1586, 10, -2 }, { 1648, 10, -2 }, { 1586, 10, -2 }, { 1217, 10, -2 }, { 1217, 10, -2 }, { 1736, 10, -2 }, { 1798, 10, -2 }, { 1736, 10, -2 }, { 75664, 10, -4 }, { 69732, 10, -4 }, { 1055, 10, -2 }, { 1055, 10, -2 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 86934, 10, -4 }, { 91722, 10, -4 }, { 84377, 10, -4 }, { 40611, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -5477, 10, -4 }, { -4864, 10, -4 }, { -15477, 10, -4 }, { 4523, 10, -4 }, { -6817, 10, -4 }, { -14138, 10, -4 }, { -5477, 10, -4 }, { 1123, 10, -3 }, { 3183, 10, -4 }, { -14138, 10, -4 }, { -14138, 10, -4 }, { 3183, 10, -4 }, { -22798, 10, -4 }, { -5477, 10, -4 }, { 3183, 10, -4 }, { 8183, 10, -4 }, { 3183, 10, -4 }, { -14138, 10, -4 }, { -22798, 10, -4 }, { -1817, 10, -4 }, { 20736, 10, -4 }, { 3183, 10, -4 }, { -5477, 10, -4 }, { 3183, 10, -4 }, { -14138, 10, -4 }, { 13183, 10, -4 }, { -6817, 10, -4 }, { -5477, 10, -4 }, { -1817, 10, -4 }, { 22798, 10, -4 }, { 8183, 10, -4 }, { -1817, 10, -4 }, { -6817, 10, -4 }, { -16258, 10, -4 }, { -20243, 10, -4 }, { -12017, 10, -4 }, { -8032, 10, -4 }, { 9289, 10, -4 }, { 5304, 10, -4 }, { -24918, 10, -4 }, { -28904, 10, -4 }, { -3017, 10, -4 }, { 3183, 10, -4 }, { 9383, 10, -4 }, { 8552, 10, -4 }, { -19507, 10, -4 }, { -28998, 10, -4 }, { -22798, 10, -4 }, { -16598, 10, -4 }, { 26932, 10, -4 }, { 21609, 10, -4 }, { 8552, 10, -4 }, { -19507, 10, -4 }, { 19383, 10, -4 }, { -13017, 10, -4 }, { 16731, 10, -4 }, { 24076, 10, -4 }, { 28864, 10, -4 }, { 11283, 10, -4 }, { 2932, 10, -4 }, { 2932, 10, -4 }, { -1448, 10, -4 }, { -9917, 10, -4 }, { -12186, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 14, 14, 16, 16, 17, 18, 20, 23, 23, 26, 27, 29 }, aid2 { 20, 22, 16, 22, 17, 18, 20, 26, 24, 25, 27, 24, 25, 31, 29, 31 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 775, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B3800600000000000000000000000000160000000306000 000000000058014000001E04004000000C0CE1D80633C78300040AA80225527470C21811652A10 09881D0E6CC80C2632E4BD9B863928E4C011C8E987B8C8008E1040000400000100208000080000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[butyl(ethyl)sulfamoyl]-N-(6-ethoxy-3-ethyl-1,3-benzothiaz ol-2-ylidene)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[butyl(ethyl)sulfamoyl]-N-(6-ethoxy-3-ethyl-1,3-benzothiaz ol-2-ylidene)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[butyl(ethyl)sulfamoyl]-N-(6-ethoxy-3-ethyl-1,3-benzothiaz ol-2-ylidene)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[butyl(ethyl)sulfamoyl]-N-(6-ethoxy-3-ethyl-1,3-benzothiaz ol-2-ylidene)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[butyl(ethyl)sulfamoyl]-N-(6-ethoxy-3-ethyl-1,3-benzothiaz ol-2-ylidene)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C24H31N3O4S2/c1-5-9-16-26(6-2)33(29,30)20-13-10-18( 11-14-20)23(28)25-24-27(7-3)21-15-12-19(31-8-4)17-22(21)32-24/h10-15,17H,5-9,1 6H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "SAQQODBIPGOONN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 489175598, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H31N3O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 48965064, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)O CC)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)O CC)CC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 489175598, 10, -6 } } }, count { heavy-atom 33, 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 } }