PC-Compound ::= { id { id cid 11157892 }, 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 }, 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, 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, 6, 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, 36, 36, 37, 37, 38, 38, 39, 41, 41, 42, 42 }, aid2 { 43, 39, 43, 22, 34, 37, 13, 35, 36, 40, 34, 38, 40, 40, 17, 18, 19, 14, 22, 54, 23, 24, 27, 30, 15, 16, 44, 17, 45, 46, 18, 47, 48, 49, 50, 51, 52, 20, 21, 53, 55, 56, 57, 58, 59, 60, 23, 25, 26, 28, 26, 61, 29, 30, 62, 63, 32, 64, 31, 65, 33, 32, 34, 66, 35, 67, 39, 37, 38, 68, 69, 70, 71, 72, 41, 42, 73, 43, 74 }, order { single, single, single, double, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 36, above 6, top 37, bottom 38, below 68, 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 }, conformers { { x { { 104447, 10, -4 }, { 103483, 10, -4 }, { 128032, 10, -4 }, { 63092, 10, -4 }, { 89625, 10, -4 }, { 36636, 10, -4 }, { 71753, 10, -4 }, { 34945, 10, -4 }, { 2, 10, 0 }, { 158032, 10, -4 }, { 128032, 10, -4 }, { 107196, 10, -4 }, { 93677, 10, -4 }, { 138032, 10, -4 }, { 143032, 10, -4 }, { 143032, 10, -4 }, { 153032, 10, -4 }, { 153032, 10, -4 }, { 168032, 10, -4 }, { 173032, 10, -4 }, { 173032, 10, -4 }, { 123032, 10, -4 }, { 113032, 10, -4 }, { 97734, 10, -4 }, { 107196, 10, -4 }, { 97734, 10, -4 }, { 110302, 10, -4 }, { 89073, 10, -4 }, { 89073, 10, -4 }, { 103624, 10, -4 }, { 80413, 10, -4 }, { 80413, 10, -4 }, { 10572, 10, -3 }, { 71753, 10, -4 }, { 97068, 10, -4 }, { 45772, 10, -4 }, { 54432, 10, -4 }, { 44727, 10, -4 }, { 9604, 10, -3 }, { 29945, 10, -4 }, { 87389, 10, -4 }, { 89485, 10, -4 }, { 99432, 10, -4 }, { 134932, 10, -4 }, { 144108, 10, -4 }, { 137206, 10, -4 }, { 137206, 10, -4 }, { 144108, 10, -4 }, { 158858, 10, -4 }, { 151955, 10, -4 }, { 151955, 10, -4 }, { 158858, 10, -4 }, { 164932, 10, -4 }, { 124932, 10, -4 }, { 167662, 10, -4 }, { 176132, 10, -4 }, { 178401, 10, -4 }, { 178401, 10, -4 }, { 176132, 10, -4 }, { 167662, 10, -4 }, { 109122, 10, -4 }, { 115772, 10, -4 }, { 114128, 10, -4 }, { 89073, 10, -4 }, { 89073, 10, -4 }, { 75044, 10, -4 }, { 111388, 10, -4 }, { 45447, 10, -4 }, { 50447, 10, -4 }, { 58418, 10, -4 }, { 50927, 10, -4 }, { 45375, 10, -4 }, { 8172, 10, -3 }, { 85344, 10, -4 } }, y { { 47104, 10, -4 }, { 2931, 10, -3 }, { -18444, 10, -4 }, { -32104, 10, -4 }, { 6006, 10, -4 }, { -36171, 10, -4 }, { -47104, 10, -4 }, { -2008, 10, -3 }, { -29785, 10, -4 }, { -35764, 10, -4 }, { -35764, 10, -4 }, { -19057, 10, -4 }, { -3136, 10, -4 }, { -35764, 10, -4 }, { -27104, 10, -4 }, { -44424, 10, -4 }, { -27104, 10, -4 }, { -44424, 10, -4 }, { -35764, 10, -4 }, { -44424, 10, -4 }, { -27104, 10, -4 }, { -27104, 10, -4 }, { -27104, 10, -4 }, { -22104, 10, -4 }, { -35151, 10, -4 }, { -32104, 10, -4 }, { -9551, 10, -4 }, { -17104, 10, -4 }, { -37104, 10, -4 }, { -2108, 10, -4 }, { -32104, 10, -4 }, { -22104, 10, -4 }, { 7669, 10, -4 }, { -37104, 10, -4 }, { 12684, 10, -4 }, { -32104, 10, -4 }, { -37104, 10, -4 }, { -22159, 10, -4 }, { 22631, 10, -4 }, { -2874, 10, -3 }, { 27646, 10, -4 }, { 37424, 10, -4 }, { 38452, 10, -4 }, { -41134, 10, -4 }, { -20998, 10, -4 }, { -24983, 10, -4 }, { -46545, 10, -4 }, { -5053, 10, -3 }, { -24983, 10, -4 }, { -20998, 10, -4 }, { -5053, 10, -3 }, { -46545, 10, -4 }, { -41134, 10, -4 }, { -41134, 10, -4 }, { -47524, 10, -4 }, { -49794, 10, -4 }, { -41325, 10, -4 }, { -30204, 10, -4 }, { -21735, 10, -4 }, { -24004, 10, -4 }, { -41044, 10, -4 }, { -12472, 10, -4 }, { -4672, 10, -4 }, { -10904, 10, -4 }, { -43304, 10, -4 }, { -19004, 10, -4 }, { 10181, 10, -4 }, { -38296, 10, -4 }, { -41853, 10, -4 }, { -41853, 10, -4 }, { -22159, 10, -4 }, { -15993, 10, -4 }, { 25135, 10, -4 }, { 42039, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 12, 12, 13, 23, 24, 24, 25, 26, 28, 29, 30, 31, 33, 36, 39, 41, 42 }, aid2 { 39, 43, 13, 35, 23, 24, 30, 25, 26, 28, 26, 29, 32, 31, 33, 32, 35, 37, 41, 42, 43 } } } } } }, 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 { 102, 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 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 10 }, { 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 '00000371E07BB800440000000000000000000000000162C489003C4000 00000000005801FE00001E06140000000C3EE1DE2632CDF3DC1408AD03A5F25E008380A0272F30 68D8B9BE6EDA1966FAE1F7BBB6318867D619EEE9C7BCD9E39E0800020000020000100004000004 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 "(2-oxo-1,3-dioxolan-4-yl)methyl 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 (2-oxo-1,3-dioxolan-4-yl)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 "(2-oxo-1,3-dioxolan-4-yl)methyl 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 "(2-oxidanylidene-1,3-dioxolan-4-yl)methyl 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 (2-keto-1,3-dioxolan-4-yl)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/C30H31ClN4O7S/c1-17(2)34-9-7-20(8-10-34)32-28(36)24 -12-19-11-18(29(37)39-15-22-16-40-30(38)41-22)3-4-23(19)35(24)14-21-13-25(42-3 3-21)26-5-6-27(31)43-26/h3-6,11-13,17,20,22H,7-10,14-16H2,1-2H3,(H,32,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "DVIHTARTDONLSA-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 { 54, 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 { 626160198, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C30H31ClN4O7S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 62710774, 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)OCC6COC(=O)O6" }, { 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)OCC6COC(=O)O6" }, { 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 { 626160198, 10, -6 } } }, count { heavy-atom 43, 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 } }