PC-Compound ::= { id { id cid 22394458 }, 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 }, element { cl, s, 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, 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, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 33, 34, 34, 35, 35 }, aid2 { 36, 33, 36, 19, 10, 31, 32, 62, 32, 14, 15, 16, 11, 19, 47, 20, 21, 24, 27, 12, 13, 37, 15, 38, 39, 14, 40, 41, 44, 45, 42, 43, 17, 18, 46, 48, 49, 50, 51, 52, 53, 20, 22, 23, 25, 23, 54, 26, 27, 55, 56, 29, 57, 28, 58, 30, 29, 32, 59, 31, 60, 33, 34, 35, 61, 36, 63 }, order { 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, double, 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 }, conformers { { x { { 21447, 10, -4 }, { 38073, 10, -4 }, { 90309, 10, -4 }, { 59345, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 75309, 10, -4 }, { 90309, 10, -4 }, { 69473, 10, -4 }, { 67997, 10, -4 }, { 85309, 10, -4 }, { 75309, 10, -4 }, { 90309, 10, -4 }, { 85309, 10, -4 }, { 70309, 10, -4 }, { 70309, 10, -4 }, { 75309, 10, -4 }, { 60309, 10, -4 }, { 85309, 10, -4 }, { 75309, 10, -4 }, { 6001, 10, -3 }, { 69473, 10, -4 }, { 6001, 10, -3 }, { 72579, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 65901, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 55954, 10, -4 }, { 51902, 10, -4 }, { 3403, 10, -3 }, { 42124, 10, -4 }, { 34681, 10, -4 }, { 2603, 10, -3 }, { 28126, 10, -4 }, { 91509, 10, -4 }, { 76385, 10, -4 }, { 69483, 10, -4 }, { 95058, 10, -4 }, { 95058, 10, -4 }, { 65559, 10, -4 }, { 65559, 10, -4 }, { 84232, 10, -4 }, { 91135, 10, -4 }, { 67209, 10, -4 }, { 96509, 10, -4 }, { 69939, 10, -4 }, { 78409, 10, -4 }, { 80678, 10, -4 }, { 60309, 10, -4 }, { 54109, 10, -4 }, { 60309, 10, -4 }, { 71399, 10, -4 }, { 78048, 10, -4 }, { 76405, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 52844, 10, -4 }, { 35319, 10, -4 }, { 2, 10, 0 }, { 20361, 10, -4 } }, y { { 51363, 10, -4 }, { 44948, 10, -4 }, { 9259, 10, -4 }, { 40387, 10, -4 }, { -4401, 10, -4 }, { -19401, 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 }, { 33709, 10, -4 }, { -9401, 10, -4 }, { 35805, 10, -4 }, { 29127, 10, -4 }, { 34142, 10, -4 }, { 43919, 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 }, { -54462, 10, -4 }, { -56732, 10, -4 }, { -48262, 10, -4 }, { -36502, 10, -4 }, { -42702, 10, -4 }, { -48902, 10, -4 }, { -13342, 10, -4 }, { 15231, 10, -4 }, { 23031, 10, -4 }, { 16799, 10, -4 }, { -15601, 10, -4 }, { 8699, 10, -4 }, { 19202, 10, -4 }, { 2296, 10, -3 }, { -7501, 10, -4 }, { 3163, 10, -3 } }, style { annotation { 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, 9, 9, 10, 20, 21, 21, 22, 23, 25, 26, 27, 28, 30, 33, 34, 35 }, aid2 { 33, 36, 10, 31, 20, 21, 27, 22, 23, 25, 23, 26, 29, 28, 30, 29, 31, 34, 35, 36 } } } } } }, 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 { 798, 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 7 }, { 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 2 }, { 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 7 }, { 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 '00000371E07BB800440000000000000000000000000162C480003C4000 00000000005801FE00001E06140800000C2EC1DE2432CDF3DC1208AD03A5F25E008380A0272F30 68D8B9BE6EDA0866FAE1D7B394718866D619E8D9C7BCD9E39E0800020000020000100004000004 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-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopro pyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid" }, { 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" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1- propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[ (1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid" }, { 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" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C26H27ClN4O4S/c1-15(2)30-9-7-18(8-10-30)28-25(32)21 -12-17-11-16(26(33)34)3-4-20(17)31(21)14-19-13-22(35-29-19)23-5-6-24(27)36-23/ h3-6,11-13,15,18H,7-10,14H2,1-2H3,(H,28,32)(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "OEACEEHJARIXJW-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 { 27, 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 { 526144154, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C26H27ClN4O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 52703498, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C= CC(=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C= CC(=C3)C(=O)O" }, { 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 { 129, 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 { 526144154, 10, -6 } } }, count { heavy-atom 36, 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 } }