PC-Compound ::= { id { id cid 20801161 }, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89 }, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 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, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 37, 38, 38, 39, 41, 41, 42, 42, 43, 44, 44, 44, 45, 46, 46, 47, 47 }, aid2 { 48, 45, 48, 20, 36, 28, 36, 41, 40, 41, 36, 13, 43, 40, 17, 18, 19, 14, 28, 59, 29, 30, 33, 37, 15, 16, 49, 18, 50, 51, 17, 52, 53, 56, 57, 54, 55, 21, 22, 58, 23, 24, 60, 61, 62, 63, 64, 65, 66, 25, 69, 70, 26, 67, 68, 27, 73, 74, 27, 71, 72, 75, 76, 29, 31, 32, 35, 32, 77, 34, 37, 78, 79, 38, 40, 39, 80, 42, 39, 81, 82, 44, 83, 43, 84, 45, 85, 86, 87, 46, 47, 88, 48, 89 }, order { single, single, single, single, single, double, 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, single, single, single, 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, single, single, double, single, single, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 41, above 5, top 6, bottom 44, below 83, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89 }, conformers { { x { { 20178, 10, -4 }, { 37972, 10, -4 }, { 2866, 10, -3 }, { 936, 10, -2 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 62636, 10, -4 }, { 63301, 10, -4 }, { 786, 10, -2 }, { 936, 10, -2 }, { 72764, 10, -4 }, { 71288, 10, -4 }, { 886, 10, -2 }, { 936, 10, -2 }, { 786, 10, -2 }, { 736, 10, -2 }, { 886, 10, -2 }, { 736, 10, -2 }, { 2866, 10, -3 }, { 786, 10, -2 }, { 636, 10, -2 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 886, 10, -2 }, { 786, 10, -2 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 7587, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 69192, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 59245, 10, -4 }, { 55193, 10, -4 }, { 54641, 10, -4 }, { 45415, 10, -4 }, { 41364, 10, -4 }, { 31417, 10, -4 }, { 29321, 10, -4 }, { 855, 10, -2 }, { 98349, 10, -4 }, { 98349, 10, -4 }, { 72774, 10, -4 }, { 79676, 10, -4 }, { 94426, 10, -4 }, { 87523, 10, -4 }, { 6885, 10, -3 }, { 6885, 10, -3 }, { 705, 10, -2 }, { 998, 10, -2 }, { 3403, 10, -3 }, { 83969, 10, -4 }, { 817, 10, -2 }, { 7323, 10, -3 }, { 636, 10, -2 }, { 574, 10, -2 }, { 636, 10, -2 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 7469, 10, -3 }, { 79696, 10, -4 }, { 81339, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 45981, 10, -4 }, { 56135, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 44473, 10, -4 }, { 27276, 10, -4 } }, y { { -49817, 10, -4 }, { -48853, 10, -4 }, { 34674, 10, -4 }, { -28986, 10, -4 }, { 19674, 10, -4 }, { 4674, 10, -4 }, { 34674, 10, -4 }, { -60114, 10, -4 }, { 4674, 10, -4 }, { 14315, 10, -4 }, { -11666, 10, -4 }, { -28373, 10, -4 }, { -55099, 10, -4 }, { -3005, 10, -4 }, { 5655, 10, -4 }, { -3005, 10, -4 }, { 5655, 10, -4 }, { 14315, 10, -4 }, { 22976, 10, -4 }, { 44674, 10, -4 }, { 31636, 10, -4 }, { 22976, 10, -4 }, { 49674, 10, -4 }, { 49674, 10, -4 }, { 59674, 10, -4 }, { 59674, 10, -4 }, { 64674, 10, -4 }, { -20326, 10, -4 }, { -20326, 10, -4 }, { -25326, 10, -4 }, { -12278, 10, -4 }, { -15326, 10, -4 }, { -37878, 10, -4 }, { -10326, 10, -4 }, { -30326, 10, -4 }, { 29674, 10, -4 }, { -45321, 10, -4 }, { -15326, 10, -4 }, { -25326, 10, -4 }, { -326, 10, -4 }, { 14674, 10, -4 }, { -44293, 10, -4 }, { -53436, 10, -4 }, { 19674, 10, -4 }, { -55532, 10, -4 }, { -64674, 10, -4 }, { -63646, 10, -4 }, { -53868, 10, -4 }, { -8375, 10, -4 }, { 167, 10, -3 }, { 964, 10, -3 }, { -5126, 10, -4 }, { -9111, 10, -4 }, { 16436, 10, -4 }, { 20421, 10, -4 }, { 964, 10, -3 }, { 167, 10, -3 }, { 17606, 10, -4 }, { -11666, 10, -4 }, { 41574, 10, -4 }, { 28536, 10, -4 }, { 37005, 10, -4 }, { 34736, 10, -4 }, { 29176, 10, -4 }, { 22976, 10, -4 }, { 16776, 10, -4 }, { 50751, 10, -4 }, { 43848, 10, -4 }, { 43848, 10, -4 }, { 50751, 10, -4 }, { 655, 10, -2 }, { 58598, 10, -4 }, { 58598, 10, -4 }, { 655, 10, -2 }, { 69424, 10, -4 }, { 69424, 10, -4 }, { -6385, 10, -4 }, { -42757, 10, -4 }, { -34958, 10, -4 }, { -36526, 10, -4 }, { -12226, 10, -4 }, { -28426, 10, -4 }, { 20874, 10, -4 }, { -38929, 10, -4 }, { 14305, 10, -4 }, { 22774, 10, -4 }, { 25044, 10, -4 }, { -70038, 10, -4 }, { -68261, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 12, 12, 13, 29, 30, 30, 31, 32, 34, 35, 37, 38, 41, 42, 45, 46, 47 }, aid2 { 45, 48, 13, 43, 29, 30, 37, 31, 32, 35, 32, 34, 38, 39, 42, 39, 44, 43, 46, 47, 48 } } } } } }, 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 { 111, 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 13 }, { 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 '00000371F07FB800440000000000000000000000000162C480003C6080 00000000005801FE00001E06140000000C3EF1DE2732CDF3DC1408AD03A5F25E008380A0272F30 68D8B9BE6EDA1866FAE1F7BBB6318866D619ECE9C7BCD9A39E8000004000120000000000800024 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-(cyclohexoxycarbonyloxy)ethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)c arbamoyl]indole-4-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]-4-indolecarboxylic acid 1-[cyclohexyloxy(oxo)methoxy]ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-cyclohexyloxycarbonyloxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-cyclohexyloxycarbonyloxyethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpip eridin-4-yl)carbamoyl]indole-4-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-4-carboxylic acid 1-(cyclohexoxycarbonyloxy)ethyl 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/C35H41ClN4O7S/c1-21(2)39-16-14-23(15-17-39)37-33(41 )29-19-27-26(34(42)44-22(3)45-35(43)46-25-8-5-4-6-9-25)10-7-11-28(27)40(29)20- 24-18-30(47-38-24)31-12-13-32(36)48-31/h7,10-13,18-19,21-23,25H,4-6,8-9,14-17, 20H2,1-3H3,(H,37,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "AZAOSUQSSRSEPV-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 { 79, 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 { 696238448, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C35H41ClN4O7S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 69724064, 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(C=CC=C3N2CC4=NOC(=C4)C5=CC=C(S 5)Cl)C(=O)OC(C)OC(=O)OC6CCCCC6" }, { 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(C=CC=C3N2CC4=NOC(=C4)C5=CC=C(S 5)Cl)C(=O)OC(C)OC(=O)OC6CCCCC6" }, { 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 { 696238448, 10, -6 } } }, count { heavy-atom 48, 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 } }