PC-Compound ::= { id { id cid 2813011 }, 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 }, element { o, o, o, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 14, 15, 16, 25, 29, 28, 36, 10, 11, 15, 12, 14, 44, 15, 17, 45, 16, 18, 46, 13, 14, 37, 12, 38, 39, 40, 41, 16, 42, 43, 19, 20, 21, 22, 23, 47, 24, 48, 26, 49, 27, 50, 25, 51, 25, 52, 28, 53, 28, 54, 30, 55, 56, 31, 32, 33, 57, 34, 58, 35, 59, 35, 60, 61, 62, 63, 64 }, order { double, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 13, bottom 14, below 37, 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 }, conformers { { x { { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 63301, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 101233, 10, -4 }, { 129292, 10, -4 }, { 101233, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 519, 10, -2 }, { 169, 10, -2 }, { 469, 10, -2 }, { -231, 10, -2 }, { 519, 10, -2 }, { 319, 10, -2 }, { 519, 10, -2 }, { 169, 10, -2 }, { 319, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { 469, 10, -2 }, { 319, 10, -2 }, { 469, 10, -2 }, { 219, 10, -2 }, { 369, 10, -2 }, { 69, 10, -2 }, { 369, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 469, 10, -2 }, { 319, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { 519, 10, -2 }, { 369, 10, -2 }, { 469, 10, -2 }, { -281, 10, -2 }, { -381, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { -581, 10, -2 }, { 469, 10, -2 }, { 307, 10, -2 }, { 31074, 10, -4 }, { 37977, 10, -4 }, { 45823, 10, -4 }, { 52726, 10, -4 }, { 27151, 10, -4 }, { 27151, 10, -4 }, { 581, 10, -2 }, { 2, 10, 0 }, { 257, 10, -2 }, { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, 0 }, { 257, 10, -2 }, { -112, 10, -2 }, { -112, 10, -2 }, { 581, 10, -2 }, { 338, 10, -2 }, { -29177, 10, -4 }, { -22274, 10, -4 }, { -4, 10, 0 }, { -4, 10, 0 }, { -562, 10, -2 }, { -562, 10, -2 }, { -643, 10, -2 }, { 52269, 10, -4 }, { 438, 10, -2 }, { 41531, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 26, 27, 30, 30, 31, 32, 33, 34 }, aid2 { 13, 19, 20, 21, 22, 23, 24, 26, 27, 25, 25, 28, 28, 31, 32, 33, 34, 35, 35 } } } } } }, 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 { 728, 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 5 }, { 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 3 }, { 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 8 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C60C1 000000000000015000001E00100000000C2CE1980633C683C00400880225525000820800212200 0888818E6C888C663AC4F1BB963828ECD613C8E827B5C0200E0040000000000000008000000000 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 "N-(4-benzyloxyphenyl)-2-[2-(4-methoxyanilino)-2-oxo-ethyl]-3 -oxo-piperazine-1-carboxamide" }, { 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-methoxyanilino)-2-oxoethyl]-3-oxo-N-(4-phenylmethoxy phenyl)-1-piperazinecarboxamide" }, { 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-methoxyanilino)-2-oxoethyl]-3-oxo-N-(4-phenylmethoxy phenyl)piperazine-1-carboxamide" }, { 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-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-3-oxida nylidene-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(4-benzoxyphenyl)-3-keto-2-[2-keto-2-(p-anisidino)ethyl]pi perazine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C27H28N4O5/c1-35-22-11-7-20(8-12-22)29-25(32)17-24- 26(33)28-15-16-31(24)27(34)30-21-9-13-23(14-10-21)36-18-19-5-3-2-4-6-19/h2-14, 24H,15-18H2,1H3,(H,28,33)(H,29,32)(H,30,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "IBXCEHDUNQTQTE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 25, 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 { 48820597, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C27H28N4O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 48853502, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC=C(C=C1)NC(=O)CC2C(=O)NCCN2C(=O)NC3=CC=C(C=C3)OCC4=CC =CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC=C(C=C1)NC(=O)CC2C(=O)NCCN2C(=O)NC3=CC=C(C=C3)OCC4=CC =CC=C4" }, { 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 { 109, 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 { 48820597, 10, -5 } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } }