PC-Compound ::= { id { id cid 22612551 }, 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, 68, 69, 70, 71, 72 }, element { cl, cl, s, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 33, 35, 35, 36, 36, 37, 37, 40, 40, 40, 41, 41, 41 }, aid2 { 34, 38, 20, 22, 24, 40, 31, 41, 27, 39, 72, 39, 21, 22, 22, 27, 57, 26, 28, 33, 13, 14, 18, 42, 16, 43, 44, 15, 45, 46, 17, 49, 50, 17, 47, 48, 51, 52, 19, 53, 54, 20, 55, 56, 21, 23, 24, 25, 32, 31, 58, 27, 30, 29, 35, 30, 36, 59, 34, 34, 60, 39, 61, 62, 37, 63, 38, 64, 38, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, 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, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 134028, 10, -4 }, { 2, 10, 0 }, { 92157, 10, -4 }, { 99577, 10, -4 }, { 136119, 10, -4 }, { 76279, 10, -4 }, { 54978, 10, -4 }, { 42086, 10, -4 }, { 92157, 10, -4 }, { 76279, 10, -4 }, { 55443, 10, -4 }, { 116803, 10, -4 }, { 125938, 10, -4 }, { 115757, 10, -4 }, { 123847, 10, -4 }, { 134028, 10, -4 }, { 132983, 10, -4 }, { 108712, 10, -4 }, { 109758, 10, -4 }, { 101667, 10, -4 }, { 101667, 10, -4 }, { 86279, 10, -4 }, { 109758, 10, -4 }, { 108712, 10, -4 }, { 118893, 10, -4 }, { 61279, 10, -4 }, { 71279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 126983, 10, -4 }, { 116803, 10, -4 }, { 5855, 10, -3 }, { 125938, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 51871, 10, -4 }, { 98532, 10, -4 }, { 144209, 10, -4 }, { 111139, 10, -4 }, { 122471, 10, -4 }, { 130398, 10, -4 }, { 113039, 10, -4 }, { 109797, 10, -4 }, { 136746, 10, -4 }, { 139988, 10, -4 }, { 127314, 10, -4 }, { 119388, 10, -4 }, { 139168, 10, -4 }, { 134483, 10, -4 }, { 105994, 10, -4 }, { 102753, 10, -4 }, { 112476, 10, -4 }, { 115717, 10, -4 }, { 73179, 10, -4 }, { 119541, 10, -4 }, { 57369, 10, -4 }, { 116154, 10, -4 }, { 64019, 10, -4 }, { 62375, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 92366, 10, -4 }, { 97884, 10, -4 }, { 104698, 10, -4 }, { 140565, 10, -4 }, { 149225, 10, -4 }, { 147853, 10, -4 }, { 50837, 10, -4 } }, y { { -34981, 10, -4 }, { -781, 10, -3 }, { 162, 10, -3 }, { -3136, 10, -3 }, { -15091, 10, -4 }, { 1085, 10, -3 }, { 36691, 10, -4 }, { 25124, 10, -4 }, { -1456, 10, -3 }, { -647, 10, -3 }, { 10238, 10, -4 }, { 20231, 10, -4 }, { 16164, 10, -4 }, { 30176, 10, -4 }, { 36054, 10, -4 }, { 22041, 10, -4 }, { 31987, 10, -4 }, { 14353, 10, -4 }, { 4408, 10, -4 }, { -147, 10, -3 }, { -1147, 10, -3 }, { -647, 10, -3 }, { -17348, 10, -4 }, { -27293, 10, -4 }, { -1328, 10, -3 }, { 219, 10, -3 }, { 219, 10, -3 }, { 719, 10, -3 }, { -281, 10, -3 }, { -5857, 10, -4 }, { -19158, 10, -4 }, { -33171, 10, -4 }, { 19743, 10, -4 }, { -29104, 10, -4 }, { 1219, 10, -3 }, { -781, 10, -3 }, { 719, 10, -3 }, { -281, 10, -3 }, { 27186, 10, -4 }, { -41306, 10, -4 }, { -20969, 10, -4 }, { 22753, 10, -4 }, { 11024, 10, -4 }, { 11857, 10, -4 }, { 35749, 10, -4 }, { 28467, 10, -4 }, { 16469, 10, -4 }, { 2375, 10, -3 }, { 41194, 10, -4 }, { 40361, 10, -4 }, { 31554, 10, -4 }, { 38002, 10, -4 }, { 19926, 10, -4 }, { 12644, 10, -4 }, { -1165, 10, -4 }, { 6117, 10, -4 }, { -11839, 10, -4 }, { -7114, 10, -4 }, { -1175, 10, -3 }, { -39337, 10, -4 }, { 16823, 10, -4 }, { 24622, 10, -4 }, { 1839, 10, -3 }, { -1401, 10, -3 }, { 1029, 10, -3 }, { -40658, 10, -4 }, { -47472, 10, -4 }, { -41954, 10, -4 }, { -25985, 10, -4 }, { -24613, 10, -4 }, { -15953, 10, -4 }, { 41306, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 9, 9, 11, 11, 20, 23, 23, 24, 25, 26, 28, 28, 29, 29, 31, 32, 35, 36, 37 }, aid2 { 20, 22, 21, 22, 26, 28, 21, 24, 25, 32, 31, 30, 29, 35, 30, 36, 34, 34, 37, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 898, 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 7 }, { 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 2 }, { 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 10 }, { 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 '00000371E07B3800460000000000000000000000000162C000003060C0 00000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F79 09D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09E05004121000A08000A0082420014 1000000000000000'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-chloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclo hexylethyl)thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid" }, { 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-chloro-2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclo hexylethyl)-2-thiazolyl]amino]-oxomethyl]-1-indolyl]acetic acid" }, { 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-chloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cycloh exylethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid" }, { 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-chloranyl-2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2 -cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid" }, { 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-chloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclo hexylethyl)thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C30H31Cl2N3O5S/c1-39-24-15-21(32)25(40-2)14-20(24)2 8-26(11-8-17-6-4-3-5-7-17)41-30(33-28)34-29(38)23-13-18-12-19(31)9-10-22(18)35 (23)16-27(36)37/h9-10,12-15,17H,3-8,11,16H2,1-2H3,(H,36,37)(H,33,34,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VBRYWAAVGGWBTI-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 { 85, 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 { 615136147, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C30H31Cl2N3O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 61655524, 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=CC(=C(C=C1C2=C(SC(=N2)NC(=O)C3=CC4=C(N3CC(=O)O)C=CC(=C4 )Cl)CCC5CCCCC5)OC)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC(=C(C=C1C2=C(SC(=N2)NC(=O)C3=CC4=C(N3CC(=O)O)C=CC(=C4 )Cl)CCC5CCCCC5)OC)Cl" }, { 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 { 131, 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 { 615136147, 10, -6 } } }, count { heavy-atom 41, 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 } }