PC-Compound ::= { id { id cid 15996413 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 24, 14, 15, 44, 16, 17, 47, 22, 24, 50, 19, 23, 8, 9, 31, 32, 10, 33, 34, 11, 35, 36, 12, 13, 13, 37, 38, 14, 39, 40, 41, 42, 43, 16, 45, 46, 18, 20, 19, 21, 24, 25, 48, 26, 49, 23, 27, 28, 26, 51, 52, 29, 53, 30, 54, 30, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 80622, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 49272, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 } }, y { { 6, 10, -2 }, { -444, 10, -2 }, { 156, 10, -2 }, { -94, 10, -2 }, { -444, 10, -2 }, { -244, 10, -2 }, { 506, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -244, 10, -2 }, { -294, 10, -2 }, { -94, 10, -2 }, { -294, 10, -2 }, { -394, 10, -2 }, { -294, 10, -2 }, { -394, 10, -2 }, { -144, 10, -2 }, { -244, 10, -2 }, { -44747, 10, -4 }, { -24053, 10, -4 }, { -39608, 10, -4 }, { -29192, 10, -4 }, { 5535, 10, -3 }, { 5535, 10, -3 }, { 51426, 10, -4 }, { 44523, 10, -4 }, { 44523, 10, -4 }, { 51426, 10, -4 }, { 29774, 10, -4 }, { 36677, 10, -4 }, { 36426, 10, -4 }, { 29523, 10, -4 }, { 244, 10, -2 }, { 14774, 10, -4 }, { 21677, 10, -4 }, { 187, 10, -2 }, { 6426, 10, -4 }, { -477, 10, -4 }, { -125, 10, -2 }, { -32, 10, -2 }, { -356, 10, -2 }, { -506, 10, -2 }, { -113, 10, -2 }, { -275, 10, -2 }, { -50946, 10, -4 }, { -17854, 10, -4 }, { -42729, 10, -4 }, { -26071, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 17, 17, 18, 19, 20, 21, 22, 22, 23, 25, 27, 28, 29 }, aid2 { 22, 24, 19, 23, 18, 20, 21, 24, 25, 26, 23, 27, 28, 26, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 687, 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 4 }, { 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 7 }, { 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 '00000371E07BB000000000000000000000000000000000000000306081 000000000000814000001E00100000000C08C1980430C082C00000A80325725400820000210200 088881A874980860B2C095B1942008609600C8C8071C88808E0000000000020020000000000004 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-4H-quinoxalin-2-yl) anilino]acetamide" }, { 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 "N-[2-(1-cyclohexenyl)ethyl]-2-[2-(3-oxo-4H-quinoxalin-2-yl)a nilino]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-4H-quinoxalin-2-yl) anilino]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(3-oxidanylidene-4H-quino xalin-2-yl)phenyl]amino]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-keto-4H-quinoxalin-2-yl )anilino]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C24H26N4O2/c29-22(25-15-14-17-8-2-1-3-9-17)16-26-19 -11-5-4-10-18(19)23-24(30)28-21-13-7-6-12-20(21)27-23/h4-8,10-13,26H,1-3,9,14- 16H2,(H,25,29)(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "DZSBKTULSSGKDC-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 { 37, 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 { 402205576, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H26N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 40248884, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC(=CC1)CCNC(=O)CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC(=CC1)CCNC(=O)CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O" }, { 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 { 826, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 402205576, 10, -6 } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } }