PC-Compound ::= { id { id cid 20801186 }, 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, 73, 74, 75 }, element { cl, s, o, o, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 35, 36, 37, 37, 37, 38, 38, 39, 40, 40, 42, 43, 43, 43 }, aid2 { 41, 36, 41, 22, 13, 35, 34, 37, 34, 39, 44, 42, 44, 44, 17, 18, 19, 14, 22, 55, 23, 24, 27, 30, 15, 16, 45, 18, 48, 49, 17, 46, 47, 50, 51, 52, 53, 20, 21, 54, 59, 60, 61, 56, 57, 58, 23, 25, 26, 28, 26, 62, 29, 30, 63, 64, 32, 65, 31, 66, 33, 32, 34, 67, 35, 68, 36, 38, 39, 69, 70, 40, 71, 42, 41, 72, 43, 73, 74, 75 }, order { single, single, single, double, single, single, single, single, double, single, single, single, 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, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, 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, 73, 74, 75 }, conformers { { x { { 5917, 10, -3 }, { 75796, 10, -4 }, { 128032, 10, -4 }, { 97068, 10, -4 }, { 63092, 10, -4 }, { 71753, 10, -4 }, { 36636, 10, -4 }, { 34945, 10, -4 }, { 2, 10, 0 }, { 113032, 10, -4 }, { 128032, 10, -4 }, { 107196, 10, -4 }, { 10572, 10, -3 }, { 123032, 10, -4 }, { 113032, 10, -4 }, { 128032, 10, -4 }, { 123032, 10, -4 }, { 108032, 10, -4 }, { 108032, 10, -4 }, { 113032, 10, -4 }, { 98032, 10, -4 }, { 123032, 10, -4 }, { 113032, 10, -4 }, { 97734, 10, -4 }, { 107196, 10, -4 }, { 97734, 10, -4 }, { 110302, 10, -4 }, { 89073, 10, -4 }, { 89073, 10, -4 }, { 103624, 10, -4 }, { 80413, 10, -4 }, { 80413, 10, -4 }, { 93677, 10, -4 }, { 71753, 10, -4 }, { 89625, 10, -4 }, { 79848, 10, -4 }, { 54432, 10, -4 }, { 72404, 10, -4 }, { 45772, 10, -4 }, { 63753, 10, -4 }, { 65849, 10, -4 }, { 44727, 10, -4 }, { 52158, 10, -4 }, { 29945, 10, -4 }, { 129232, 10, -4 }, { 132781, 10, -4 }, { 132781, 10, -4 }, { 114108, 10, -4 }, { 107206, 10, -4 }, { 121955, 10, -4 }, { 128858, 10, -4 }, { 103282, 10, -4 }, { 103282, 10, -4 }, { 104932, 10, -4 }, { 134232, 10, -4 }, { 98032, 10, -4 }, { 91832, 10, -4 }, { 98032, 10, -4 }, { 107662, 10, -4 }, { 116132, 10, -4 }, { 118401, 10, -4 }, { 109122, 10, -4 }, { 115772, 10, -4 }, { 114128, 10, -4 }, { 89073, 10, -4 }, { 89073, 10, -4 }, { 75044, 10, -4 }, { 90568, 10, -4 }, { 50447, 10, -4 }, { 58418, 10, -4 }, { 73042, 10, -4 }, { 58084, 10, -4 }, { 56307, 10, -4 }, { 56766, 10, -4 }, { 4801, 10, -3 } }, y { { 51363, 10, -4 }, { 44948, 10, -4 }, { 9259, 10, -4 }, { 40387, 10, -4 }, { -4401, 10, -4 }, { -19401, 10, -4 }, { -8468, 10, -4 }, { 7623, 10, -4 }, { -2082, 10, -4 }, { -34042, 10, -4 }, { -8061, 10, -4 }, { 8646, 10, -4 }, { 35372, 10, -4 }, { -16722, 10, -4 }, { -16722, 10, -4 }, { -25382, 10, -4 }, { -34042, 10, -4 }, { -25382, 10, -4 }, { -42702, 10, -4 }, { -51363, 10, -4 }, { -42702, 10, -4 }, { 599, 10, -4 }, { 599, 10, -4 }, { 5599, 10, -4 }, { -7448, 10, -4 }, { -4401, 10, -4 }, { 18152, 10, -4 }, { 10599, 10, -4 }, { -9401, 10, -4 }, { 25595, 10, -4 }, { -4401, 10, -4 }, { 5599, 10, -4 }, { 24566, 10, -4 }, { -9401, 10, -4 }, { 33709, 10, -4 }, { 35805, 10, -4 }, { -9401, 10, -4 }, { 29127, 10, -4 }, { -4401, 10, -4 }, { 34142, 10, -4 }, { 43919, 10, -4 }, { 5544, 10, -4 }, { 12236, 10, -4 }, { -1037, 10, -4 }, { -16722, 10, -4 }, { -29367, 10, -4 }, { -21396, 10, -4 }, { -10616, 10, -4 }, { -14601, 10, -4 }, { -40148, 10, -4 }, { -36162, 10, -4 }, { -21396, 10, -4 }, { -29367, 10, -4 }, { -37333, 10, -4 }, { -8061, 10, -4 }, { -36502, 10, -4 }, { -42702, 10, -4 }, { -48902, 10, -4 }, { -54462, 10, -4 }, { -56732, 10, -4 }, { -48262, 10, -4 }, { -13342, 10, -4 }, { 15231, 10, -4 }, { 23031, 10, -4 }, { 16799, 10, -4 }, { -15601, 10, -4 }, { 8699, 10, -4 }, { 19202, 10, -4 }, { -1415, 10, -3 }, { -1415, 10, -3 }, { 2296, 10, -3 }, { 3163, 10, -3 }, { 7628, 10, -4 }, { 16384, 10, -4 }, { 16843, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 7, 7, 8, 8, 12, 12, 13, 23, 24, 24, 25, 26, 28, 29, 30, 31, 33, 36, 38, 39, 40 }, aid2 { 36, 41, 13, 35, 39, 44, 42, 44, 23, 24, 30, 25, 26, 28, 26, 29, 32, 31, 33, 32, 35, 38, 40, 42, 41 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 112, 10, 1 } }, { 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 10 }, { 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 1 }, { 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 '00000371E07BB800440000000000000000000000000162C488003C4000 00000000005801FE00001E06140000000C2EE1DE2632CDF3DC1408AD03A5F25E008388A0272F30 68D8B9BE6EDA1966FAE1F7BBB6318866D619EEE9C7BCD9E39E0800020000020000100004000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)c arbamoyl]indole-5-carboxylate" }, { 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 "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[( 1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-5-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpip eridin-4-yl)carbamoyl]indole-5-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopro pyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid (2-keto-5-methyl-1,3-dioxol-4-yl)methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C31H31ClN4O7S/c1-17(2)35-10-8-21(9-11-35)33-29(37)2 4-13-20-12-19(30(38)40-16-26-18(3)41-31(39)42-26)4-5-23(20)36(24)15-22-14-25(4 3-34-22)27-6-7-28(32)44-27/h4-7,12-14,17,21H,8-11,15-16H2,1-3H3,(H,33,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "XPOQWRBKJPJWTP-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 { 55, 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 { 638160198, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C31H31ClN4O7S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 63911844, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(OC(=O)O1)COC(=O)C2=CC3=C(C=C2)N(C(=C3)C(=O)NC4CCN(CC4) C(C)C)CC5=NOC(=C5)C6=CC=C(S6)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(OC(=O)O1)COC(=O)C2=CC3=C(C=C2)N(C(=C3)C(=O)NC4CCN(CC4) C(C)C)CC5=NOC(=C5)C6=CC=C(S6)Cl" }, { 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 { 153, 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 { 638160198, 10, -6 } } }, count { heavy-atom 44, 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 } }