PC-Compound ::= { id { id cid 3539950 }, 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 }, element { i, o, o, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 33, 19, 67, 22, 29, 21, 27, 30, 42, 35, 43, 38, 83, 17, 21, 23, 27, 32, 68, 12, 13, 16, 44, 14, 46, 47, 15, 45, 48, 15, 49, 52, 50, 51, 18, 53, 54, 19, 20, 55, 21, 56, 57, 22, 58, 24, 59, 60, 25, 61, 26, 62, 63, 25, 27, 64, 28, 65, 66, 30, 31, 33, 34, 36, 35, 69, 38, 70, 71, 39, 40, 72, 37, 37, 73, 74, 75, 76, 41, 77, 41, 78, 79, 80, 81, 82, 84, 85, 86 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 9, top 19, bottom 20, below 55, parity any, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 22, below 58, parity any, type tetrahedral }, tetrahedral { center 22, above 3, top 19, bottom 25, below 61, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97372, 10, -4 }, { 81192, 10, -4 }, { 94282, 10, -4 }, { 84282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 94806, 10, -4 }, { 75528, 10, -4 }, { 100472, 10, -4 }, { 103036, 10, -4 }, { 78092, 10, -4 }, { 100347, 10, -4 }, { 8493, 10, -3 }, { 78218, 10, -4 }, { 93634, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 66592, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 57932, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 57932, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 71962, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 49272, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 129292, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -32694, 10, -4 }, { -2694, 10, -4 }, { -22694, 10, -4 }, { 7306, 10, -4 }, { -32694, 10, -4 }, { 42306, 10, -4 }, { 22306, 10, -4 }, { -22694, 10, -4 }, { 7306, 10, -4 }, { -17694, 10, -4 }, { 37306, 10, -4 }, { 43184, 10, -4 }, { 43184, 10, -4 }, { 52694, 10, -4 }, { 52694, 10, -4 }, { 27306, 10, -4 }, { -2694, 10, -4 }, { 22306, 10, -4 }, { -7694, 10, -4 }, { -7694, 10, -4 }, { 12306, 10, -4 }, { -17694, 10, -4 }, { 12306, 10, -4 }, { -17694, 10, -4 }, { -22694, 10, -4 }, { 22306, 10, -4 }, { -22694, 10, -4 }, { 27306, 10, -4 }, { -32694, 10, -4 }, { 37306, 10, -4 }, { 22306, 10, -4 }, { -22694, 10, -4 }, { -37694, 10, -4 }, { -37694, 10, -4 }, { 27306, 10, -4 }, { 42306, 10, -4 }, { 37306, 10, -4 }, { -17694, 10, -4 }, { -47694, 10, -4 }, { -47694, 10, -4 }, { -52694, 10, -4 }, { 52306, 10, -4 }, { 27306, 10, -4 }, { 34491, 10, -4 }, { 45705, 10, -4 }, { 37814, 10, -4 }, { 45705, 10, -4 }, { 37814, 10, -4 }, { 53983, 10, -4 }, { 5886, 10, -3 }, { 53983, 10, -4 }, { 5886, 10, -3 }, { 2148, 10, -3 }, { 28382, 10, -4 }, { 406, 10, -4 }, { 28132, 10, -4 }, { 21229, 10, -4 }, { -10794, 10, -4 }, { -8771, 10, -4 }, { -1868, 10, -4 }, { -14594, 10, -4 }, { 13382, 10, -4 }, { 648, 10, -3 }, { -28894, 10, -4 }, { 21229, 10, -4 }, { 28132, 10, -4 }, { -5794, 10, -4 }, { -11494, 10, -4 }, { 16106, 10, -4 }, { -27444, 10, -4 }, { -27444, 10, -4 }, { -34594, 10, -4 }, { 48506, 10, -4 }, { 40406, 10, -4 }, { -12945, 10, -4 }, { -12945, 10, -4 }, { -50794, 10, -4 }, { -50794, 10, -4 }, { -58894, 10, -4 }, { 52306, 10, -4 }, { 58506, 10, -4 }, { 52306, 10, -4 }, { -19594, 10, -4 }, { 32675, 10, -4 }, { 30406, 10, -4 }, { 21936, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 19, 22, 28, 28, 29, 29, 30, 31, 33, 34, 35, 36, 39, 40 }, aid2 { 9, 2, 3, 30, 31, 33, 34, 36, 35, 39, 40, 37, 37, 41, 41 } } } } } }, 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 { 914, 10, 0 } }, { 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 7 }, { 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 3 }, { 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 14 }, { 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 '00000371F07F3800000200000000000000000000000180000000306080 000000000000014000001E00300800000D3CE39806320683C00600880221521000820800202000 0888810E08C80F363284B11B867820A6D6119BA987FCDCB2CE0100010000080000020002000010 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 "5-[3-cyclopentylpropanoyl-[2-(2,5-dimethoxyphenyl)ethyl]amin o]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide" }, { 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 "5-[(3-cyclopentyl-1-oxopropyl)-[2-(2,5-dimethoxyphenyl)ethyl ]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-1-cyclohexenecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[3-cyclopentylpropanoyl-[2-(2,5-dimethoxyphenyl)ethyl]amin o]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[3-cyclopentylpropanoyl-[2-(2,5-dimethoxyphenyl)ethyl]amin o]-N-(2-hydroxyethyl)-3-(2-iodanylphenoxy)-4-oxidanyl-cyclohexene-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[3-cyclopentylpropanoyl-[2-(2,5-dimethoxyphenyl)ethyl]amin o]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C33H43IN2O7/c1-41-25-12-13-28(42-2)23(19-25)15-17-3 6(31(38)14-11-22-7-3-4-8-22)27-20-24(33(40)35-16-18-37)21-30(32(27)39)43-29-10 -6-5-9-26(29)34/h5-6,9-10,12-13,19,21-22,27,30,32,37,39H,3-4,7-8,11,14-18,20H2 ,1-2H3,(H,35,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "DWHXRTOLLRXRFF-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 { 49, 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 { 7062115, 10, -4 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C33H43IN2O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 70660819, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC(=C(C=C1)OC)CCN(C2CC(=CC(C2O)OC3=CC=CC=C3I)C(=O)NCCO) C(=O)CCC4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC(=C(C=C1)OC)CCN(C2CC(=CC(C2O)OC3=CC=CC=C3I)C(=O)NCCO) C(=O)CCC4CCCC4" }, { 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 { 7062115, 10, -4 } } }, count { heavy-atom 43, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }