PC-Compound ::= { id { id cid 20801164 }, 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, 76, 77, 78, 79 }, 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, 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, 38, 38, 39, 39, 39, 40, 40, 43, 43, 43, 44, 44, 44 }, aid2 { 41, 36, 41, 22, 13, 35, 34, 37, 34, 37, 42, 42, 43, 42, 17, 18, 19, 14, 22, 55, 23, 24, 27, 30, 15, 16, 45, 17, 48, 49, 18, 46, 47, 52, 53, 50, 51, 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, 40, 70, 71, 72, 73, 41, 74, 44, 75, 76, 77, 78, 79 }, 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, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 37, above 5, top 7, bottom 39, below 69, parity any, type tetrahedral } }, 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, 76, 77, 78, 79 }, conformers { { x { { 6804, 10, -3 }, { 84665, 10, -4 }, { 136901, 10, -4 }, { 105937, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 121901, 10, -4 }, { 136901, 10, -4 }, { 116065, 10, -4 }, { 114589, 10, -4 }, { 131901, 10, -4 }, { 136901, 10, -4 }, { 121901, 10, -4 }, { 131901, 10, -4 }, { 116901, 10, -4 }, { 116901, 10, -4 }, { 121901, 10, -4 }, { 106901, 10, -4 }, { 131901, 10, -4 }, { 121901, 10, -4 }, { 106603, 10, -4 }, { 116065, 10, -4 }, { 106603, 10, -4 }, { 119171, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 112493, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 102546, 10, -4 }, { 80622, 10, -4 }, { 98494, 10, -4 }, { 88716, 10, -4 }, { 63301, 10, -4 }, { 81274, 10, -4 }, { 63301, 10, -4 }, { 72622, 10, -4 }, { 74718, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 138101, 10, -4 }, { 122977, 10, -4 }, { 116075, 10, -4 }, { 14165, 10, -3 }, { 14165, 10, -3 }, { 112151, 10, -4 }, { 112151, 10, -4 }, { 130824, 10, -4 }, { 137727, 10, -4 }, { 113801, 10, -4 }, { 143101, 10, -4 }, { 106901, 10, -4 }, { 100701, 10, -4 }, { 106901, 10, -4 }, { 116531, 10, -4 }, { 125001, 10, -4 }, { 12727, 10, -3 }, { 117991, 10, -4 }, { 124641, 10, -4 }, { 122997, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 99437, 10, -4 }, { 68671, 10, -4 }, { 81911, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 66954, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 51363, 10, -4 }, { 44948, 10, -4 }, { 9259, 10, -4 }, { 40387, 10, -4 }, { -4401, 10, -4 }, { -19401, 10, -4 }, { -4401, 10, -4 }, { -4401, 10, -4 }, { -19401, 10, -4 }, { -34042, 10, -4 }, { -8061, 10, -4 }, { 8646, 10, -4 }, { 35372, 10, -4 }, { -16722, 10, -4 }, { -25382, 10, -4 }, { -16722, 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 }, { -19401, 10, -4 }, { 34142, 10, -4 }, { 43919, 10, -4 }, { -9401, 10, -4 }, { -9401, 10, -4 }, { -4401, 10, -4 }, { -16722, 10, -4 }, { -10616, 10, -4 }, { -14601, 10, -4 }, { -29367, 10, -4 }, { -21396, 10, -4 }, { -21396, 10, -4 }, { -29367, 10, -4 }, { -40148, 10, -4 }, { -36162, 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 }, { -12501, 10, -4 }, { 2296, 10, -3 }, { -19401, 10, -4 }, { -25601, 10, -4 }, { -19401, 10, -4 }, { 3163, 10, -3 }, { -1415, 10, -3 }, { -1415, 10, -3 }, { 968, 10, -4 }, { -1301, 10, -4 }, { -977, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 12, 12, 13, 23, 24, 24, 25, 26, 28, 29, 30, 31, 33, 36, 37, 38, 40 }, aid2 { 36, 41, 13, 35, 23, 24, 30, 25, 26, 28, 26, 29, 32, 31, 33, 32, 35, 38, 39, 40, 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 { 1, 10, 3 } }, { 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 13 }, { 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 '00000371F07BB800440000000000000000000000000162C480003C4000 00000000005801FE00001E06140000000C2EF1DE2732CDF3DC1408AD03A5F25E008380A0272F30 68D8B9BE6EDA1866FAE1F7BBB6318866D619ECE9C7BCD9E39E0800020000020000100004000004 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 "1-ethoxycarbonyloxyethyl 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 1-ethoxycarbonyloxyethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-ethoxycarbonyloxyethyl 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 "1-ethoxycarbonyloxyethyl 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 1-carbethoxyoxyethyl 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/C31H35ClN4O7S/c1-5-40-31(39)42-19(4)41-30(38)20-6-7 -24-21(14-20)15-25(29(37)33-22-10-12-35(13-11-22)18(2)3)36(24)17-23-16-26(43-3 4-23)27-8-9-28(32)44-27/h6-9,14-16,18-19,22H,5,10-13,17H2,1-4H3,(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 "GJTKAAFWJZWEPS-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 { 65, 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 { 642191498, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C31H35ClN4O7S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 6431502, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)OC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C )C)CC4=NOC(=C4)C5=CC=C(S5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)OC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C )C)CC4=NOC(=C4)C5=CC=C(S5)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 { 642191498, 10, -6 } } }, count { heavy-atom 44, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }