PC-Compounds ::= { { id { id cid 3245746 }, 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 }, 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, 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, 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, 14, 14, 14, 15, 15, 15, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 16, 17, 24, 31, 25, 32, 29, 30, 10, 11, 14, 12, 13, 15, 16, 18, 46, 17, 19, 47, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 42, 43, 17, 44, 45, 20, 21, 22, 23, 25, 48, 24, 49, 26, 50, 27, 51, 28, 28, 29, 52, 29, 53, 54, 33, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, 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, 62, 63, 64, 65 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 31951, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 3732, 10, -3 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 } }, y { { -325, 10, -2 }, { 175, 10, -2 }, { -625, 10, -2 }, { -625, 10, -2 }, { 575, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { -425, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -625, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { -725, 10, -2 }, { -725, 10, -2 }, { 725, 10, -2 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { -294, 10, -2 }, { 144, 10, -2 }, { -444, 10, -2 }, { -444, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { -687, 10, -2 }, { 56674, 10, -4 }, { 63577, 10, -4 }, { -725, 10, -2 }, { -787, 10, -2 }, { -725, 10, -2 }, { -725, 10, -2 }, { -787, 10, -2 }, { -725, 10, -2 }, { 725, 10, -2 }, { 787, 10, -2 }, { 725, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 20, 21, 22, 23, 25, 24, 26, 27, 28, 28, 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 { 594, 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 7 }, { 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 2 }, { 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 10 }, { 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 '00000371F07BB8000000000000000000000000000000000000003C60 80000000000000014000001E0010000000080CE1900632C683C004008800255250008208002122 000888008E6C880C6722C4B1BB963828E7D41DC8E807B0700F000040000A000000000080001400 000000000000000000'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-(3,5-dimethoxyanilino)-2-oxo-ethyl]piperazin-1-yl] -N-(4-ethoxyphenyl)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-(3,5-dimethoxyanilino)-2-oxoethyl]-1-piperazinyl]- N-(4-ethoxyphenyl)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-(3,5-dimethoxyanilino)-2-oxoethyl]piperazin-1-yl]- N-(4-ethoxyphenyl)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-(3,5-dimethoxyanilino)-2-oxoethyl]piperazin-1-yl]- N-(4-ethoxyphenyl)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-[(3,5-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl ]piperazin-1-yl]-N-(4-ethoxyphenyl)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-(3,5-dimethoxyanilino)-2-keto-ethyl]piperazino]-N- p-phenetyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H32N4O5/c1-4-33-20-7-5-18(6-8-20)25-23(29)16-2 7-9-11-28(12-10-27)17-24(30)26-19-13-21(31-2)15-22(14-19)32-3/h5-8,13-15H,4,9- 12,16-17H2,1-3H3,(H,25,29)(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NCJICBACMDWGLU-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 { 22, 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 "456.23727013" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H32N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "456.5" }, { 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=C(C=C1)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC(=CC(=C3)OC)OC" }, { 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=C(C=C1)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC(=CC(=C3)OC)OC" }, { 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 { 924, 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 "456.23727013" } }, count { heavy-atom 33, 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 } } }