PC-Compound ::= { id { id cid 4798424 }, 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 }, element { s, s, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32 }, aid2 { 3, 4, 6, 10, 18, 23, 25, 14, 15, 11, 18, 19, 12, 18, 24, 25, 53, 13, 16, 12, 17, 13, 33, 20, 36, 37, 21, 34, 35, 17, 38, 39, 22, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 25, 51, 52, 26, 27, 28, 30, 29, 31, 32, 54, 32, 55, 56, 57, 58, 59, 60, 61, 62 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 9726, 10, -3 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 11726, 10, -3 }, { 3732, 10, -3 }, { 81424, 10, -4 }, { 81424, 10, -4 }, { 11726, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 8726, 10, -3 }, { 8453, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 94315, 10, -4 }, { 10226, 10, -3 }, { 12726, 10, -3 }, { 11226, 10, -3 }, { 13226, 10, -3 }, { 13226, 10, -3 }, { 14226, 10, -3 }, { 14226, 10, -3 }, { 12726, 10, -3 }, { 12726, 10, -3 }, { 14726, 10, -3 }, { 63301, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 84325, 10, -4 }, { 78392, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 95594, 10, -4 }, { 100382, 10, -4 }, { 93037, 10, -4 }, { 96434, 10, -4 }, { 103336, 10, -4 }, { 11416, 10, -3 }, { 14536, 10, -3 }, { 14536, 10, -3 }, { 12189, 10, -3 }, { 12416, 10, -3 }, { 132629, 10, -4 }, { 132629, 10, -4 }, { 12416, 10, -3 }, { 12189, 10, -3 }, { 15346, 10, -3 } }, y { { -2487, 10, -4 }, { 7513, 10, -4 }, { 6173, 10, -4 }, { -11147, 10, -4 }, { 7513, 10, -4 }, { -7487, 10, -4 }, { 1556, 10, -3 }, { -534, 10, -4 }, { -9807, 10, -4 }, { 2513, 10, -4 }, { 12513, 10, -4 }, { 2513, 10, -4 }, { -2487, 10, -4 }, { -2487, 10, -4 }, { -17487, 10, -4 }, { 12513, 10, -4 }, { 17513, 10, -4 }, { 7513, 10, -4 }, { 25066, 10, -4 }, { -7487, 10, -4 }, { -22487, 10, -4 }, { 27128, 10, -4 }, { -1147, 10, -4 }, { -9807, 10, -4 }, { -1147, 10, -4 }, { -18468, 10, -4 }, { -1147, 10, -4 }, { -18468, 10, -4 }, { -1147, 10, -4 }, { -27128, 10, -4 }, { 7513, 10, -4 }, { -9807, 10, -4 }, { -8687, 10, -4 }, { -23313, 10, -4 }, { -1641, 10, -3 }, { 2263, 10, -4 }, { 2263, 10, -4 }, { 15613, 10, -4 }, { 23713, 10, -4 }, { 31262, 10, -4 }, { 25939, 10, -4 }, { -2117, 10, -4 }, { -10587, 10, -4 }, { -12856, 10, -4 }, { -17118, 10, -4 }, { -25587, 10, -4 }, { -27856, 10, -4 }, { 21061, 10, -4 }, { 28406, 10, -4 }, { 33195, 10, -4 }, { -3268, 10, -4 }, { -7253, 10, -4 }, { -15177, 10, -4 }, { -23837, 10, -4 }, { 4222, 10, -4 }, { -24028, 10, -4 }, { -32497, 10, -4 }, { -30228, 10, -4 }, { 10613, 10, -4 }, { 12882, 10, -4 }, { 4413, 10, -4 }, { -9807, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 10, 11, 11, 12, 16, 24, 24, 26, 27, 28, 29 }, aid2 { 11, 18, 12, 18, 13, 16, 12, 17, 13, 17, 26, 27, 28, 29, 32, 32 } } } } } }, 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 { 715, 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 '00000371E07BB000600000000000000000000000000160000000306000 00000000005801F400001E04104000000C08C5DE04B3D1B7CC100AA80325727470C2D03D6112B0 09D8383874988868A2C0999194200C689402C8C8271080400E0004020020020020000804004004 0040000000000000'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-[5-(diethylsulfamoyl)-1-ethyl-benzimidazol-2-yl]sulfanyl-N -(2,6-dimethylphenyl)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 "2-[[5-(diethylsulfamoyl)-1-ethyl-2-benzimidazolyl]thio]-N-(2 ,6-dimethylphenyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N- (2,6-dimethylphenyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[5-(diethylsulfamoyl)-1-ethyl-benzimidazol-2-yl]sulfanyl-N -(2,6-dimethylphenyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[5-(diethylsulfamoyl)-1-ethyl-benzimidazol-2-yl]thio]-N-( 2,6-dimethylphenyl)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/C23H30N4O3S2/c1-6-26(7-2)32(29,30)18-12-13-20-19(14 -18)24-23(27(20)8-3)31-15-21(28)25-22-16(4)10-9-11-17(22)5/h9-14H,6-8,15H2,1-5 H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UKAQMAYMLIHDSC-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 { 41, 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 { 474175933, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H30N4O3S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4746393, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCN1C2=C(C=C(C=C2)S(=O)(=O)N(CC)CC)N=C1SCC(=O)NC3=C(C=CC=C3C )C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCN1C2=C(C=C(C=C2)S(=O)(=O)N(CC)CC)N=C1SCC(=O)NC3=C(C=CC=C3C )C" }, { 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 { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 474175933, 10, -6 } } }, count { heavy-atom 32, 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 3 } }