PC-Compound ::= { id { id cid 67563092 }, 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 }, element { cl, s, 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, 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, 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, 33, 34, 35, 35, 36, 36, 37, 37, 39, 39, 39 }, aid2 { 38, 34, 38, 20, 11, 33, 32, 35, 32, 35, 70, 15, 16, 17, 12, 20, 50, 21, 22, 25, 28, 13, 14, 40, 15, 41, 42, 16, 43, 44, 45, 46, 47, 48, 18, 19, 49, 51, 52, 53, 54, 55, 56, 21, 23, 24, 26, 24, 57, 27, 28, 58, 59, 30, 60, 29, 61, 31, 30, 32, 62, 33, 63, 34, 36, 39, 64, 37, 65, 38, 66, 67, 68, 69 }, order { single, single, single, double, single, single, single, single, 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, 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, double, single, single, single, single } }, stereo { tetrahedral { center 35, above 5, top 7, bottom 39, below 64, 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 }, conformers { { x { { 38768, 10, -4 }, { 55393, 10, -4 }, { 107629, 10, -4 }, { 76666, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 92629, 10, -4 }, { 107629, 10, -4 }, { 86793, 10, -4 }, { 85317, 10, -4 }, { 102629, 10, -4 }, { 107629, 10, -4 }, { 92629, 10, -4 }, { 102629, 10, -4 }, { 87629, 10, -4 }, { 87629, 10, -4 }, { 92629, 10, -4 }, { 77629, 10, -4 }, { 102629, 10, -4 }, { 92629, 10, -4 }, { 77331, 10, -4 }, { 86793, 10, -4 }, { 77331, 10, -4 }, { 899, 10, -2 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 83221, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 73274, 10, -4 }, { 5135, 10, -3 }, { 69223, 10, -4 }, { 59445, 10, -4 }, { 3403, 10, -3 }, { 52002, 10, -4 }, { 4335, 10, -3 }, { 45446, 10, -4 }, { 3403, 10, -3 }, { 108829, 10, -4 }, { 112379, 10, -4 }, { 112379, 10, -4 }, { 93706, 10, -4 }, { 86803, 10, -4 }, { 101553, 10, -4 }, { 108455, 10, -4 }, { 8288, 10, -3 }, { 8288, 10, -3 }, { 84529, 10, -4 }, { 113829, 10, -4 }, { 8726, 10, -3 }, { 95729, 10, -4 }, { 97998, 10, -4 }, { 77629, 10, -4 }, { 71429, 10, -4 }, { 77629, 10, -4 }, { 88719, 10, -4 }, { 95369, 10, -4 }, { 93725, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 70165, 10, -4 }, { 3403, 10, -3 }, { 52639, 10, -4 }, { 37682, 10, -4 }, { 2783, 10, -3 }, { 3403, 10, -3 }, { 4023, 10, -3 }, { 2, 10, 0 } }, y { { 51363, 10, -4 }, { 44948, 10, -4 }, { 9259, 10, -4 }, { 40387, 10, -4 }, { -4401, 10, -4 }, { -19401, 10, -4 }, { -4401, 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 }, { 34142, 10, -4 }, { 43919, 10, -4 }, { -19401, 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 }, { -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 }, { -3201, 10, -4 }, { 2296, 10, -3 }, { 3163, 10, -3 }, { -19401, 10, -4 }, { -25601, 10, -4 }, { -19401, 10, -4 }, { -7501, 10, -4 } }, 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, 10, 10, 11, 21, 22, 22, 23, 24, 26, 27, 28, 29, 31, 34, 35, 36, 37 }, aid2 { 34, 38, 11, 33, 21, 22, 28, 23, 24, 26, 24, 27, 30, 29, 31, 30, 33, 36, 7, 37, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 862, 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 8 }, { 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 2 }, { 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 9 }, { 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 '00000371E07BB800440000000000000000000000000162C480003C4000 00000000005801FE00001E06140800000C2EF1DE2732CDF3DC1608AD03A5F25E008380A0272F30 68D8B9BE6EDA1876FAE1F7BB96318866D619ECE9C7BCD9E39E0800020000020000100004000004 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-hydroxyethyl 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 "2.2.0", 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 1-hydroxyethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-hydroxyethyl 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 "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-hydroxyethyl 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 "2.2.0", 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 1-hydroxyethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C28H31ClN4O5S/c1-16(2)32-10-8-20(9-11-32)30-27(35)2 3-13-19-12-18(28(36)37-17(3)34)4-5-22(19)33(23)15-21-14-24(38-31-21)25-6-7-26( 29)39-25/h4-7,12-14,16-17,20,34H,8-11,15H2,1-3H3,(H,30,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ZGTTZFZHWZGNOR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 570170369, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C28H31ClN4O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 57108754, 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)OC(C)O" }, { 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)OC(C)O" }, { 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 { 138, 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 { 570170369, 10, -6 } } }, count { heavy-atom 39, 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 } }