PC-Compound ::= { id { id cid 23033472 }, 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 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 34, 35, 35, 36, 36 }, aid2 { 37, 65, 34, 37, 20, 11, 32, 33, 63, 33, 15, 16, 17, 12, 20, 48, 21, 22, 25, 28, 13, 14, 38, 16, 41, 42, 15, 39, 40, 43, 44, 45, 46, 18, 19, 47, 49, 50, 51, 52, 53, 54, 21, 23, 24, 26, 24, 55, 27, 28, 56, 57, 30, 58, 29, 59, 31, 30, 33, 60, 32, 61, 34, 35, 36, 62, 37, 64 }, order { 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, 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, 64, 65 }, conformers { { x { { 31436, 10, -4 }, { 0, 10, 0 }, { 48061, 10, -4 }, { 100297, 10, -4 }, { 69333, 10, -4 }, { 35358, 10, -4 }, { 44018, 10, -4 }, { 85297, 10, -4 }, { 100297, 10, -4 }, { 79461, 10, -4 }, { 77985, 10, -4 }, { 95297, 10, -4 }, { 85297, 10, -4 }, { 100297, 10, -4 }, { 95297, 10, -4 }, { 80297, 10, -4 }, { 80297, 10, -4 }, { 85297, 10, -4 }, { 70297, 10, -4 }, { 95297, 10, -4 }, { 85297, 10, -4 }, { 69998, 10, -4 }, { 79461, 10, -4 }, { 69998, 10, -4 }, { 82567, 10, -4 }, { 61338, 10, -4 }, { 61338, 10, -4 }, { 75889, 10, -4 }, { 52678, 10, -4 }, { 52678, 10, -4 }, { 65942, 10, -4 }, { 6189, 10, -3 }, { 44018, 10, -4 }, { 52112, 10, -4 }, { 4467, 10, -3 }, { 36018, 10, -4 }, { 38114, 10, -4 }, { 101497, 10, -4 }, { 105046, 10, -4 }, { 105046, 10, -4 }, { 86373, 10, -4 }, { 79471, 10, -4 }, { 9422, 10, -3 }, { 101123, 10, -4 }, { 75547, 10, -4 }, { 75547, 10, -4 }, { 77197, 10, -4 }, { 106497, 10, -4 }, { 79928, 10, -4 }, { 88397, 10, -4 }, { 90666, 10, -4 }, { 70297, 10, -4 }, { 64097, 10, -4 }, { 70297, 10, -4 }, { 81387, 10, -4 }, { 88037, 10, -4 }, { 86393, 10, -4 }, { 61338, 10, -4 }, { 61338, 10, -4 }, { 47309, 10, -4 }, { 62833, 10, -4 }, { 45307, 10, -4 }, { 29988, 10, -4 }, { 30349, 10, -4 }, { 1, 10, 0 } }, y { { 108094, 10, -4 }, { 51549, 10, -4 }, { 101679, 10, -4 }, { 65991, 10, -4 }, { 97119, 10, -4 }, { 52331, 10, -4 }, { 37331, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 65378, 10, -4 }, { 92104, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 62331, 10, -4 }, { 49284, 10, -4 }, { 52331, 10, -4 }, { 74883, 10, -4 }, { 67331, 10, -4 }, { 47331, 10, -4 }, { 82326, 10, -4 }, { 52331, 10, -4 }, { 62331, 10, -4 }, { 81298, 10, -4 }, { 90441, 10, -4 }, { 47331, 10, -4 }, { 92537, 10, -4 }, { 85858, 10, -4 }, { 90873, 10, -4 }, { 100651, 10, -4 }, { 4001, 10, -3 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 19399, 10, -4 }, { 48671, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 4339, 10, -3 }, { 71963, 10, -4 }, { 79762, 10, -4 }, { 73531, 10, -4 }, { 41131, 10, -4 }, { 65431, 10, -4 }, { 75934, 10, -4 }, { 79691, 10, -4 }, { 49231, 10, -4 }, { 88362, 10, -4 }, { 51549, 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 { 3, 3, 5, 5, 10, 10, 11, 21, 22, 22, 23, 24, 26, 27, 28, 29, 31, 34, 35, 36 }, aid2 { 34, 37, 11, 32, 21, 22, 28, 23, 24, 26, 24, 27, 30, 29, 31, 30, 32, 35, 36, 37 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 798, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB800460000000000000000000000000162C480003C4000 00000000005801FE00001E06140800000C2EC1DE2432CDF3DC1208AD03A5F25E008380A0272F30 68D8B9BE6EDA0866FAE1D7B394718866D619E8D9C7BCD9E39E0800020000020000100004000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopro pyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[( 1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, 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;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, 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;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopro pyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C26H27ClN4O4S.ClH/c1-15(2)30-9-7-18(8-10-30)28-25(3 2)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);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "GUMKAVRTBVRFND-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 562120832, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C26H28Cl2N4O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56349592, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, 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.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, 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.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 129, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 562120832, 10, -6 } } }, count { heavy-atom 37, 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 2, tautomers 2 } }