PC-Compounds ::= { { id { id cid 59052424 }, 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 { f, o, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 26, 15, 23, 31, 25, 32, 7, 10, 13, 12, 14, 15, 8, 11, 33, 9, 34, 35, 10, 36, 37, 38, 39, 12, 40, 41, 42, 43, 44, 45, 46, 16, 47, 48, 17, 18, 19, 20, 21, 49, 50, 51, 22, 52, 23, 53, 24, 54, 26, 27, 25, 25, 55, 28, 29, 56, 30, 57, 30, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, 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, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 11, below 33, parity any, type tetrahedral }, planar { left 16, ltop 14, lbottom 18, right 19, rtop 52, rbottom 22, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 81667, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89757, 10, -4 }, { 96448, 10, -4 }, { 91448, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 74236, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 75422, 10, -4 }, { 94773, 10, -4 }, { 86657, 10, -4 }, { 101464, 10, -4 }, { 100597, 10, -4 }, { 89533, 10, -4 }, { 97112, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 70087, 10, -4 }, { 69628, 10, -4 }, { 78384, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 57932, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 175, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -12445, 10, -4 }, { 25, 10, -2 }, { -25, 10, -2 }, { 1567, 10, -4 }, { -5864, 10, -4 }, { -14524, 10, -4 }, { 25, 10, -2 }, { -25, 10, -2 }, { -19136, 10, -4 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { -475, 10, -2 }, { -5877, 10, -4 }, { 5212, 10, -4 }, { 6937, 10, -4 }, { -9508, 10, -4 }, { -1257, 10, -4 }, { -20421, 10, -4 }, { -17046, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -14529, 10, -4 }, { -23285, 10, -4 }, { -23744, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 7131, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 }, { 306, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { 456, 10, -2 }, { 294, 10, -2 }, { 537, 10, -2 }, { 456, 10, -2 }, { -22131, 10, -4 }, { -244, 10, -2 }, { -32869, 10, -4 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 17, 17, 20, 21, 22, 22, 23, 24, 26, 27, 28, 29 }, aid2 { 11, 20, 21, 23, 24, 26, 27, 25, 25, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 628, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { 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 "2021.05.07" }, value binary '00000371F07B31000000000000000000000000000001600000003060 00000000000000014000001F00000000000C2CC1980E3206830004008802215210008208002420 000888010E8CC80D263284F51B84312A64C6118AA987BADC12CE20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[(E)-3-(2-fluorophenyl)-2-methyl-allyl]-3,4-dimethoxy-N- [2-(1-methylpyrrolidin-2-yl)ethyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimetho xy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-eny l]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimetho xy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[(E)-3-(2-fluorophenyl)-2-methyl-prop-2-enyl]-3,4-dimeth oxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[(E)-3-(2-fluorophenyl)-2-methyl-allyl]-3,4-dimethoxy-N- [2-(1-methylpyrrolidin-2-yl)ethyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H33FN2O3/c1-19(16-20-8-5-6-10-23(20)27)18-29(1 5-13-22-9-7-14-28(22)2)26(30)21-11-12-24(31-3)25(17-21)32-4/h5-6,8,10-12,16-17 ,22H,7,9,13-15,18H2,1-4H3/b19-16+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SWNZCTGAAFTWJW-KNTRCKAVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.24752108" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33FN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=CC1=CC=CC=C1F)CN(CCC2CCCN2C)C(=O)C3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C/C(=C\C1=CC=CC=C1F)/CN(CCC2CCCN2C)C(=O)C3=CC(=C(C=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 "2021.05.07" }, value fval { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.24752108" } }, count { heavy-atom 32, 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 } } }