PC-Compounds ::= { { id { id cid 49795821 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 11, 12, 20, 27, 25, 27, 7, 9, 12, 11, 15, 42, 8, 10, 11, 9, 33, 34, 35, 36, 37, 38, 39, 13, 14, 40, 41, 16, 17, 18, 19, 21, 43, 22, 44, 20, 45, 23, 46, 25, 24, 47, 24, 48, 25, 49, 26, 28, 29, 50, 51, 30, 52, 31, 53, 32, 54, 32, 55, 56 }, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 11, 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 }, conformers { { x { { 112006, 10, -4 }, { 82438, 10, -4 }, { 15611, 10, -3 }, { 15611, 10, -3 }, { 94686, 10, -4 }, { 120667, 10, -4 }, { 103346, 10, -4 }, { 108346, 10, -4 }, { 99686, 10, -4 }, { 98346, 10, -4 }, { 112006, 10, -4 }, { 85027, 10, -4 }, { 77956, 10, -4 }, { 68296, 10, -4 }, { 129327, 10, -4 }, { 61225, 10, -4 }, { 65708, 10, -4 }, { 137987, 10, -4 }, { 129327, 10, -4 }, { 146647, 10, -4 }, { 51566, 10, -4 }, { 56049, 10, -4 }, { 137987, 10, -4 }, { 48978, 10, -4 }, { 146647, 10, -4 }, { 39318, 10, -4 }, { 161946, 10, -4 }, { 3673, 10, -3 }, { 32247, 10, -4 }, { 27071, 10, -4 }, { 22588, 10, -4 }, { 2, 10, 0 }, { 113715, 10, -4 }, { 111446, 10, -4 }, { 102786, 10, -4 }, { 94316, 10, -4 }, { 92977, 10, -4 }, { 95246, 10, -4 }, { 103715, 10, -4 }, { 83034, 10, -4 }, { 75335, 10, -4 }, { 120667, 10, -4 }, { 6283, 10, -3 }, { 70092, 10, -4 }, { 137987, 10, -4 }, { 123958, 10, -4 }, { 47182, 10, -4 }, { 54444, 10, -4 }, { 137987, 10, -4 }, { 166554, 10, -4 }, { 166554, 10, -4 }, { 41114, 10, -4 }, { 33852, 10, -4 }, { 25466, 10, -4 }, { 18204, 10, -4 }, { 14011, 10, -4 } }, y { { -11983, 10, -4 }, { -423, 10, -3 }, { 1064, 10, -4 }, { -1503, 10, -3 }, { 8017, 10, -4 }, { 3017, 10, -4 }, { 3017, 10, -4 }, { 11677, 10, -4 }, { 16677, 10, -4 }, { -5643, 10, -4 }, { -1983, 10, -4 }, { 5429, 10, -4 }, { 125, 10, -2 }, { 9912, 10, -4 }, { -1983, 10, -4 }, { 16983, 10, -4 }, { 253, 10, -4 }, { 3017, 10, -4 }, { -11983, 10, -4 }, { -1983, 10, -4 }, { 14395, 10, -4 }, { -2336, 10, -4 }, { -16983, 10, -4 }, { 4735, 10, -4 }, { -11983, 10, -4 }, { 2147, 10, -4 }, { -6983, 10, -4 }, { -7512, 10, -4 }, { 9218, 10, -4 }, { -101, 10, -2 }, { 663, 10, -3 }, { -3029, 10, -4 }, { 8577, 10, -4 }, { 17047, 10, -4 }, { 22047, 10, -4 }, { 19777, 10, -4 }, { -2543, 10, -4 }, { -11012, 10, -4 }, { -8743, 10, -4 }, { 16056, 10, -4 }, { 18119, 10, -4 }, { 9217, 10, -4 }, { 22972, 10, -4 }, { -4132, 10, -4 }, { 9217, 10, -4 }, { -15083, 10, -4 }, { 18779, 10, -4 }, { -8324, 10, -4 }, { -23183, 10, -4 }, { -1113, 10, -3 }, { -2836, 10, -4 }, { -11896, 10, -4 }, { 15207, 10, -4 }, { -16089, 10, -4 }, { 11014, 10, -4 }, { -4634, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 22, 23, 26, 26, 28, 29, 30, 31 }, aid2 { 10, 16, 17, 18, 19, 21, 22, 20, 23, 25, 24, 24, 25, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 685, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 '00000371E07B38000000000000000000000000005801200000003060 C0000000000048015000001E00100000000C8CC1980732CE83C004008802255250008208002122 000888018EEC881D6632C4B5BBB4302A66D619CEE807BCD8C38EC0400002000040008080000400 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-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)ace tyl]azetidine-2-carboxamide" }, { 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-(1,3-benzodioxol-5-yl)-2-methyl-1-[1-oxo-2-(4-phenylphen yl)ethyl]-2-azetidinecarboxamide" }, { 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-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphe nyl)acetyl]azetidine-2-carboxamide" }, { 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-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)ace tyl]azetidine-2-carboxamide" }, { 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-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)eth anoyl]azetidine-2-carboxamide" }, { 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-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)ace tyl]azetidine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H24N2O4/c1-26(25(30)27-21-11-12-22-23(16-21)32 -17-31-22)13-14-28(26)24(29)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-12,16H,13- 15,17H2,1H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FIPRBTXEIOVFFK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.17360725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H24N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCN1C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CC5=C(C=C4 )OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCN1C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CC5=C(C=C4 )OCO5" }, { 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 { 679, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.17360725" } }, count { heavy-atom 32, 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 -1 } } }