PC-Compounds ::= { { id { id cid 60503693 }, 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 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 12, 13, 17, 28, 7, 8, 11, 9, 10, 12, 13, 15, 41, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 13, 39, 40, 14, 17, 18, 16, 42, 43, 19, 44, 45, 20, 22, 46, 21, 24, 23, 47, 25, 26, 23, 48, 50, 27, 49, 29, 51, 52, 53, 54, 29, 55, 30, 56, 57, 58, 59, 60, 61 }, order { 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, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 57, 58, 59, 60, 61 }, conformers { { x { { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 57932, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 75252, 10, -4 }, { 23291, 10, -4 }, { 103312, 10, -4 }, { 83082, 10, -4 }, { 89282, 10, -4 }, { 95482, 10, -4 }, { 89282, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 103312, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -4, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { -35, 10, -1 }, { 1, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { -5, 10, 0 }, { 4, 10, 0 }, { -4, 10, 0 }, { 35, 10, -1 }, { -55, 10, -1 }, { -5, 10, 0 }, { 5, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 55, 10, -1 }, { -2, 10, 0 }, { 5, 10, 0 }, { -25, 10, -1 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 231, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { -531, 10, -2 }, { -369, 10, -2 }, { -612, 10, -2 }, { 531, 10, -2 }, { -531, 10, -2 }, { 369, 10, -2 }, { 25, 10, -1 }, { 188, 10, -2 }, { 25, 10, -1 }, { 612, 10, -2 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { 531, 10, -2 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 17, 18, 19, 19, 20, 21, 22, 24, 25, 27 }, aid2 { 17, 18, 20, 22, 21, 24, 23, 25, 23, 27, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 548, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003C60 80000000000000014000001E00100000000C04E19806320683C004008802215210008208002420 000888818E0CC80C663684B53B963968E6F61188A98798C8A08E80000000001800000000000000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(2-ethoxybenzoyl)piperazin-1-yl]-N-[2-(o-tolyl)ethyl] acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(2-ethoxyphenyl)-oxomethyl]-1-piperazinyl]-N-[2-(2-m ethylphenyl)ethyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(2-ethoxybenzoyl)piperazin-1-yl]-N-[2-(2-methy lphenyl)ethyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(2-ethoxybenzoyl)piperazin-1-yl]-N-[2-(2-methylphenyl )ethyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(2-ethoxyphenyl)carbonylpiperazin-1-yl]-N-[2-(2-methy lphenyl)ethyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(2-ethoxybenzoyl)piperazino]-N-[2-(o-tolyl)ethyl]acet amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H31N3O3/c1-3-30-22-11-7-6-10-21(22)24(29)27-16 -14-26(15-17-27)18-23(28)25-13-12-20-9-5-4-8-19(20)2/h4-11H,3,12-18H2,1-2H3,(H ,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YIOGOWKQNNIJJA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.23654186" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H31N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=CC=C1C(=O)N2CCN(CC2)CC(=O)NCCC3=CC=CC=C3C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=CC=C1C(=O)N2CCN(CC2)CC(=O)NCCC3=CC=CC=C3C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 619, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.23654186" } }, 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 -1 } } }