PC-Compound ::= { id { id cid 9608814 }, 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, 90, 91, 92 }, element { o, o, o, o, n, n, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 39, 39, 40, 40, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 47, 47, 48 }, aid2 { 24, 23, 41, 42, 24, 26, 71, 23, 25, 72, 9, 38, 10, 37, 41, 87, 42, 88, 13, 14, 24, 49, 15, 16, 23, 50, 18, 57, 58, 17, 55, 56, 19, 53, 54, 20, 51, 52, 21, 61, 62, 21, 59, 60, 22, 63, 64, 22, 65, 66, 67, 68, 69, 70, 28, 29, 27, 30, 32, 73, 31, 74, 34, 75, 33, 76, 36, 37, 35, 38, 35, 77, 36, 78, 79, 80, 39, 40, 81, 82, 83, 84, 85, 86, 43, 44, 46, 48, 45, 47, 46, 89, 90, 48, 91, 92 }, order { double, double, double, double, single, single, single, single, single, single, single, double, 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, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop -1, lbottom 9, right 38, rtop 32, rbottom 40, parity same, type planar }, planar { left 8, ltop -1, lbottom 10, right 37, rtop 31, rbottom 39, parity same, 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, 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, 90, 91, 92 }, conformers { { x { { 106603, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 141244, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 118554, 10, -4 }, { 3732, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 147349, 10, -4 }, { 143364, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 120632, 10, -4 }, { 40611, 10, -4 }, { 111972, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 77331, 10, -4 }, { 83913, 10, -4 }, { 77331, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 66592, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 } }, y { { 85, 10, -1 }, { -85, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { 7, 10, 0 }, { -7, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { 85, 10, -1 }, { -85, 10, -1 }, { 8, 10, 0 }, { 95, 10, -1 }, { -8, 10, 0 }, { -95, 10, -1 }, { 1, 10, 1 }, { 85, 10, -1 }, { -85, 10, -1 }, { -1, 10, 1 }, { 95, 10, -1 }, { -95, 10, -1 }, { -8, 10, 0 }, { 8, 10, 0 }, { -65, 10, -1 }, { 65, 10, -1 }, { 55, 10, -1 }, { -55, 10, -1 }, { -7, 10, 0 }, { 7, 10, 0 }, { -5, 10, 0 }, { 5, 10, 0 }, { 65, 10, -1 }, { -65, 10, -1 }, { 55, 10, -1 }, { -55, 10, -1 }, { -4, 10, 0 }, { 4, 10, 0 }, { -35, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 881, 10, -2 }, { -788, 10, -2 }, { -100826, 10, -4 }, { -93923, 10, -4 }, { -7525, 10, -3 }, { -7525, 10, -3 }, { 100826, 10, -4 }, { 93923, 10, -4 }, { 7525, 10, -3 }, { 7525, 10, -3 }, { 79174, 10, -4 }, { 86077, 10, -4 }, { 104749, 10, -4 }, { 104749, 10, -4 }, { -79174, 10, -4 }, { -86077, 10, -4 }, { -104749, 10, -4 }, { -104749, 10, -4 }, { 93923, 10, -4 }, { 100826, 10, -4 }, { -93923, 10, -4 }, { -100826, 10, -4 }, { 669, 10, -2 }, { -669, 10, -2 }, { 519, 10, -2 }, { -519, 10, -2 }, { -762, 10, -2 }, { 762, 10, -2 }, { 681, 10, -2 }, { -681, 10, -2 }, { 519, 10, -2 }, { -519, 10, -2 }, { -29631, 10, -4 }, { -319, 10, -2 }, { -40369, 10, -4 }, { 29631, 10, -4 }, { 319, 10, -2 }, { 40369, 10, -4 }, { 219, 10, -2 }, { -219, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 34, 43, 43, 44, 44, 45, 47 }, aid2 { 28, 29, 27, 30, 32, 31, 34, 33, 36, 35, 35, 36, 46, 48, 45, 47, 46, 48 } } } } } }, 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 "2011.09.13" }, value fval { 108, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07FB8000000000000000000000000000000000000003060C1 830000000000015000001E00180000000D0881980032C082E20000A80325725000920000250200 1A88013064D80820B2C09591842108609C00C8C9871888808E4000004000000000800000800000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N1,N4-bis[(E)-1-[3-(cyclohexanecarbonylamino)phenyl]ethylide neamino]terephthalamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N1,N4-bis[(E)-1-[3-[[cyclohexyl(oxo)methyl]amino]phenyl]ethy lideneamino]benzene-1,4-dicarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-N,4-N-bis[(E)-1-[3-(cyclohexanecarbonylamino)phenyl]ethyli deneamino]benzene-1,4-dicarboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N1,N4-bis[(E)-1-[3-(cyclohexylcarbonylamino)phenyl]ethyliden eamino]benzene-1,4-dicarboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N,N '-bis[(E)-1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]terephthalamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C38H44N6O4/c1-25(31-15-9-17-33(23-31)39-35(45)27-11 -5-3-6-12-27)41-43-37(47)29-19-21-30(22-20-29)38(48)44-42-26(2)32-16-10-18-34( 24-32)40-36(46)28-13-7-4-8-14-28/h9-10,15-24,27-28H,3-8,11-14H2,1-2H3,(H,39,45 )(H,40,46)(H,43,47)(H,44,48)/b41-25+,42-26+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "MEUMXLUTBMTJJG-RIVOPQIESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 67, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 648342404, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C38H44N6O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 64879376, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=NNC(=O)C1=CC=C(C=C1)C(=O)NN=C(C)C2=CC(=CC=C2)NC(=O)C3CCC CC3)C4=CC(=CC=C4)NC(=O)C5CCCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C/C(=N\NC(=O)C1=CC=C(C=C1)C(=O)N/N=C(/C2=CC(=CC=C2)NC(=O)C3C CCCC3)\C)/C4=CC(=CC=C4)NC(=O)C5CCCCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 141, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 648342404, 10, -6 } } }, count { heavy-atom 48, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } }