PC-Compound ::= { id { id cid 5342213 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28 }, aid2 { 19, 27, 13, 17, 12, 7, 8, 11, 9, 10, 12, 9, 31, 32, 10, 29, 30, 33, 34, 35, 36, 14, 37, 38, 13, 15, 39, 16, 40, 41, 42, 43, 18, 44, 19, 20, 21, 22, 23, 24, 45, 25, 46, 26, 47, 27, 48, 27, 49, 28, 50, 28, 51, 52 }, order { 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, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 12, bottom 15, below 39, parity any, type tetrahedral }, planar { left 14, ltop 11, lbottom 40, right 16, rtop 44, rbottom 18, parity opposite, 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 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 66592, 10, -4 }, { 5135, 10, -3 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 } }, y { { -25, 10, -1 }, { -55, 10, -1 }, { -35, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { 35, 10, -1 }, { -4, 10, 0 }, { 4, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { -5, 10, 0 }, { 5, 10, 0 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -281, 10, -2 }, { 219, 10, -2 }, { -14631, 10, -4 }, { -169, 10, -2 }, { -25369, 10, -4 }, { 381, 10, -2 }, { -531, 10, -2 }, { 288, 10, -2 }, { 531, 10, -2 }, { -369, 10, -2 }, { -612, 10, -2 }, { 369, 10, -2 }, { 612, 10, -2 }, { 531, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 15, 19, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 28 } } } } } }, 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 { 517, 10, 0 } }, { 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 3 }, { 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 0 }, { 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 6 }, { 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 '00000371E07B30000600000000000000000000000000000000003C6080 000000000000014000001E02000000000C16E19826320683000400880221521002820800202540 0888014E0B880E662385331E973820A4C61198A80780C0000E0020000000800800004000000100 1000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[4-[(E)-cinnamyl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)pr opan-1-one" }, { 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 "2-(2,4-dichlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]-1-pip erazinyl]-1-propanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2,4-dichlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]pipera zin-1-yl]propan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[2,4-bis(chloranyl)phenoxy]-1-[4-[(E)-3-phenylprop-2-enyl] piperazin-1-yl]propan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[4-[(E)-cinnamyl]piperazino]-2-(2,4-dichlorophenoxy)propan -1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H24Cl2N2O2/c1-17(28-21-10-9-19(23)16-20(21)24)22 (27)26-14-12-25(13-15-26)11-5-8-18-6-3-2-4-7-18/h2-10,16-17H,11-15H2,1H3/b8-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BIBOVCPCOSIHJP-VMPITWQZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 418121483, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H24Cl2N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 41934416, 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(C(=O)N1CCN(CC1)CC=CC2=CC=CC=C2)OC3=C(C=C(C=C3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C(=O)N1CCN(CC1)C/C=C/C2=CC=CC=C2)OC3=C(C=C(C=C3)Cl)Cl" }, { 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 { 328, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 418121483, 10, -6 } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }