PC-Compound ::= { id { id cid 4140496 }, 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 }, element { cl, cl, cl, cl, 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, 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, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 26, 25, 33, 34, 18, 17, 16, 18, 51, 15, 17, 52, 10, 11, 37, 38, 12, 35, 36, 13, 41, 42, 14, 39, 40, 15, 45, 46, 16, 43, 44, 47, 48, 49, 50, 19, 20, 22, 53, 21, 54, 23, 56, 24, 55, 26, 27, 25, 28, 30, 29, 31, 57, 32, 58, 33, 59, 34, 60, 33, 61, 34, 62 }, order { 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, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 19, ltop 17, lbottom 53, right 22, rtop 24, rbottom 55, parity any, type planar }, planar { left 20, ltop 18, lbottom 54, right 21, rtop 23, rbottom 56, parity any, type planar } }, 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 }, conformers { { x { { 123923, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 83913, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 92573, 10, -4 }, { 31951, 10, -4 }, { 111972, 10, -4 }, { 92573, 10, -4 }, { 5135, 10, -3 }, { 120632, 10, -4 }, { 23291, 10, -4 }, { 92573, 10, -4 }, { 5135, 10, -3 } }, y { { 65, 10, -1 }, { -65, 10, -1 }, { 95, 10, -1 }, { -95, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -4, 10, 0 }, { 4, 10, 0 }, { -5, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { -55, 10, -1 }, { 65, 10, -1 }, { -65, 10, -1 }, { -7, 10, 0 }, { 7, 10, 0 }, { 7, 10, 0 }, { -7, 10, 0 }, { 8, 10, 0 }, { -8, 10, 0 }, { 8, 10, 0 }, { -8, 10, 0 }, { 85, 10, -1 }, { -85, 10, -1 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 381, 10, -2 }, { -381, 10, -2 }, { -531, 10, -2 }, { 531, 10, -2 }, { -519, 10, -2 }, { 519, 10, -2 }, { 669, 10, -2 }, { -669, 10, -2 }, { 831, 10, -2 }, { -831, 10, -2 }, { 831, 10, -2 }, { -831, 10, -2 } }, style { annotation { crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 20, 23, 23, 24, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, aid2 { 22, 21, 26, 27, 25, 28, 30, 29, 31, 32, 33, 34, 33, 34 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 617, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07B3000070000000000000000000000000000000000306000 000000000000014000001E02100000000C02C19824300082C00000880221521000820000200500 0888800802C80820228193108420002096008889871080800E0400000000810000080000000102 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-(2,4-dichlorophenyl)-N-[8-[3-(2,4-dichlorophenyl)prop-2-en oylamino]octyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-(2,4-dichlorophenyl)-N-[8-[[3-(2,4-dichlorophenyl)-1-oxopr op-2-enyl]amino]octyl]-2-propenamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-(2,4-dichlorophenyl)-N-[8-[3-(2,4-dichlorophenyl)prop-2-en oylamino]octyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-(2,4-dichlorophenyl)-N-[8-[3-(2,4-dichlorophenyl)prop-2-en oylamino]octyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-(2,4-dichlorophenyl)-N-[8-[[3-(2,4-dichlorophenyl)acryloyl ]amino]octyl]acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C26H28Cl4N2O2/c27-21-11-7-19(23(29)17-21)9-13-25(33 )31-15-5-3-1-2-4-6-16-32-26(34)14-10-20-8-12-22(28)18-24(20)30/h7-14,17-18H,1- 6,15-16H2,(H,31,33)(H,32,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "FXDUJFMOBDEIKM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 542087539, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C26H28Cl4N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 54232472, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1=CC(=C(C=C1Cl)Cl)C=CC(=O)NCCCCCCCCNC(=O)C=CC2=C(C=C(C=C2)C l)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1=CC(=C(C=C1Cl)Cl)C=CC(=O)NCCCCCCCCNC(=O)C=CC2=C(C=C(C=C2)C l)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 582, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 540090489, 10, -6 } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 3 } }