PC-Compounds ::= { { id { id cid 39609 }, 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 }, element { 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 10, 15, 6, 8, 9, 5, 14, 20, 15, 19, 7, 11, 29, 13, 30, 10, 31, 32, 12, 33, 34, 35, 36, 37, 38, 39, 14, 15, 16, 17, 18, 21, 40, 22, 41, 42, 43, 44, 24, 25, 45, 46, 47, 23, 48, 23, 49, 50, 26, 51, 27, 52, 28, 53, 28, 54, 55 }, order { single, 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, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 13, below 30, 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 }, conformers { { x { { 54641, 10, -4 }, { 56915, 10, -4 }, { 54641, 10, -4 }, { 79128, 10, -4 }, { 74128, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 72437, 10, -4 }, { 64347, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 74516, 10, -4 }, { 78195, 10, -4 }, { 89073, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72318, 10, -4 }, { 88141, 10, -4 }, { 76385, 10, -4 }, { 92208, 10, -4 }, { 8633, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 8058, 10, -3 }, { 75805, 10, -4 }, { 68451, 10, -4 }, { 89721, 10, -4 }, { 95239, 10, -4 }, { 88425, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 66152, 10, -4 }, { 91785, 10, -4 }, { 72741, 10, -4 }, { 98374, 10, -4 }, { 88852, 10, -4 } }, y { { 29715, 10, -4 }, { -21921, 10, -4 }, { 9715, 10, -4 }, { -8649, 10, -4 }, { -17309, 10, -4 }, { 14715, 10, -4 }, { 24715, 10, -4 }, { 14715, 10, -4 }, { -285, 10, -4 }, { 24715, 10, -4 }, { 9715, 10, -4 }, { -5285, 10, -4 }, { 29715, 10, -4 }, { -1217, 10, -4 }, { -1523, 10, -3 }, { 39715, 10, -4 }, { 24715, 10, -4 }, { 8564, 10, -4 }, { -26444, 10, -4 }, { -7603, 10, -4 }, { 44715, 10, -4 }, { 29715, 10, -4 }, { 39715, 10, -4 }, { -34535, 10, -4 }, { -2749, 10, -3 }, { -4367, 10, -3 }, { -36625, 10, -4 }, { -44715, 10, -4 }, { 8515, 10, -4 }, { 30915, 10, -4 }, { 8889, 10, -4 }, { 15792, 10, -4 }, { 792, 10, -4 }, { -6111, 10, -4 }, { 23639, 10, -4 }, { 30541, 10, -4 }, { 15085, 10, -4 }, { 6615, 10, -4 }, { 4346, 10, -4 }, { 42815, 10, -4 }, { 18515, 10, -4 }, { 7275, 10, -4 }, { 14629, 10, -4 }, { 9853, 10, -4 }, { -13769, 10, -4 }, { -6955, 10, -4 }, { -1437, 10, -4 }, { 50915, 10, -4 }, { 26615, 10, -4 }, { 42815, 10, -4 }, { -33886, 10, -4 }, { -22474, 10, -4 }, { -48686, 10, -4 }, { -37273, 10, -4 }, { -50379, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 7, 12, 12, 13, 13, 16, 17, 19, 19, 21, 22, 24, 25, 26, 27 }, aid2 { 5, 14, 15, 11, 13, 14, 15, 16, 17, 21, 22, 24, 25, 23, 23, 26, 27, 28, 28 } } } } } }, 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 { 593, 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 0 }, { 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 4 }, { 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 '00000371E07B30000000000000000000000000000001000000003C60 80000000000000014000001E00080000000C3CE1980632C0830004008802255250008204002102 001A8801086CC80A262AC0F19987300864C401D8E94790C0A00E00000000000000000000000000 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 "1,5-dimethyl-4-[(3-methyl-2-phenyl-morpholin-4-yl)methyl]- 2-phenyl-pyrazol-3-one" }, { 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 "1,5-dimethyl-4-[(3-methyl-2-phenyl-4-morpholinyl)methyl]-2 -phenyl-3-pyrazolone" }, { 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 "1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2 -phenylpyrazol-3-one" }, { 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 "1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2 -phenylpyrazol-3-one" }, { 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 "1,5-dimethyl-4-[(3-methyl-2-phenyl-morpholin-4-yl)methyl]- 2-phenyl-pyrazol-3-one" }, { 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 "1,5-dimethyl-4-[(3-methyl-2-phenyl-morpholino)methyl]-2-ph enyl-3-pyrazolin-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H27N3O2/c1-17-21(23(27)26(24(17)3)20-12-8-5-9- 13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19/h4-13,18,22H,14-16H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OOGNFQMTGRZRAB-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 { 34, 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 "377.21032711" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H27N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "377.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(OCCN1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(OCCN1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4" }, { 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 { 36, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "377.21032711" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }