PC-Compound ::= { id { id cid 20801204 }, 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 }, 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, 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, 3, 4, 5, 6, 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, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 31, 34, 18, 29, 16, 18, 10, 30, 14, 15, 18, 11, 16, 44, 17, 19, 22, 25, 12, 13, 35, 15, 36, 37, 14, 38, 39, 42, 43, 40, 41, 17, 20, 21, 23, 21, 45, 24, 25, 46, 47, 26, 48, 27, 49, 28, 27, 50, 51, 30, 52, 53, 54, 55, 31, 32, 33, 56, 34, 57 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 22393, 10, -4 }, { 26976, 10, -4 }, { 112619, 10, -4 }, { 67619, 10, -4 }, { 112619, 10, -4 }, { 29212, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 33264, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 107619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45307, 10, -4 }, { 122619, 10, -4 }, { 36655, 10, -4 }, { 35627, 10, -4 }, { 4307, 10, -3 }, { 39019, 10, -4 }, { 29072, 10, -4 }, { 74519, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 83695, 10, -4 }, { 76793, 10, -4 }, { 91542, 10, -4 }, { 98445, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 64519, 10, -4 }, { 48709, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 50975, 10, -4 }, { 122619, 10, -4 }, { 128819, 10, -4 }, { 122619, 10, -4 }, { 49133, 10, -4 }, { 42128, 10, -4 } }, y { { 44646, 10, -4 }, { 27425, 10, -4 }, { -44646, 10, -4 }, { -18665, 10, -4 }, { -27325, 10, -4 }, { 5785, 10, -4 }, { -35986, 10, -4 }, { -35986, 10, -4 }, { -19278, 10, -4 }, { -3358, 10, -4 }, { -35986, 10, -4 }, { -44646, 10, -4 }, { -27325, 10, -4 }, { -27325, 10, -4 }, { -44646, 10, -4 }, { -27325, 10, -4 }, { -27325, 10, -4 }, { -35986, 10, -4 }, { -22325, 10, -4 }, { -35373, 10, -4 }, { -32325, 10, -4 }, { -9773, 10, -4 }, { -17325, 10, -4 }, { -37325, 10, -4 }, { -233, 10, -3 }, { -22325, 10, -4 }, { -32325, 10, -4 }, { 7448, 10, -4 }, { -44646, 10, -4 }, { 12463, 10, -4 }, { 2241, 10, -3 }, { 29088, 10, -4 }, { 38231, 10, -4 }, { 37203, 10, -4 }, { -41355, 10, -4 }, { -46766, 10, -4 }, { -50752, 10, -4 }, { -2122, 10, -3 }, { -25205, 10, -4 }, { -50752, 10, -4 }, { -46766, 10, -4 }, { -25205, 10, -4 }, { -2122, 10, -3 }, { -41355, 10, -4 }, { -41266, 10, -4 }, { -12693, 10, -4 }, { -4894, 10, -4 }, { -11125, 10, -4 }, { -43525, 10, -4 }, { -19225, 10, -4 }, { -35425, 10, -4 }, { 996, 10, -3 }, { -50846, 10, -4 }, { -44646, 10, -4 }, { -38446, 10, -4 }, { 27789, 10, -4 }, { 43595, 10, -4 } }, 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, 6, 6, 9, 9, 10, 17, 19, 19, 20, 21, 23, 24, 25, 26, 28, 31, 32, 33 }, aid2 { 31, 34, 10, 30, 17, 19, 25, 20, 21, 23, 21, 24, 26, 27, 28, 27, 30, 32, 33, 34 } } } } } }, 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 { 74, 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 6 }, { 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 6 }, { 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 00000000005801FE00001E06140000000C2EC1DE2632CDF3DC1408AD03A5725E008380A0272F30 68D8B9BE6EDA0866FAE1D7B394318866D619E8C9C7BC89809E0000000000020000000000000004 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 "methyl 4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carbonyl]amino]pi peridine-1-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 "4-[[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-in dolyl]-oxomethyl]amino]-1-piperidinecarboxylic acid 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 "methyl 4-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]am ino]piperidine-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "methyl 4-[[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-2-yl]carbon ylamino]piperidine-1-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2- carbonyl]amino]piperidine-1-carboxylic acid 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/C24H23ClN4O4S/c1-32-24(31)28-10-8-16(9-11-28)26-23( 30)19-12-15-4-2-3-5-18(15)29(19)14-17-13-20(33-27-17)21-6-7-22(25)34-21/h2-7,1 2-13,16H,8-11,14H2,1H3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "LFYIIEJEMXSFCY-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 { 45, 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 { 498112854, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H23ClN4O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 49898182, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)N1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=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 "COC(=O)N1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=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 { 118, 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 { 498112854, 10, -6 } } }, count { heavy-atom 34, 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 } }