PC-Compounds ::= { { id { id cid 16746465 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { o, o, o, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 30, 30, 31, 31, 33, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42 }, aid2 { 16, 19, 32, 20, 33, 24, 36, 27, 39, 28, 40, 29, 41, 32, 10, 11, 16, 12, 43, 44, 13, 45, 46, 13, 47, 48, 49, 50, 15, 17, 18, 51, 16, 52, 53, 19, 20, 22, 23, 21, 25, 24, 26, 28, 54, 27, 55, 25, 56, 30, 31, 29, 29, 32, 57, 34, 35, 58, 59, 60, 37, 61, 38, 62, 63, 64, 65, 42, 66, 42, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { double, single, single, single, single, single, single, single, single, single, single, 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, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 17, bottom 18, below 51, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 63301, 10, -4 }, { 80901, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 98602, 10, -4 }, { 80622, 10, -4 }, { 81667, 10, -4 }, { 89757, 10, -4 }, { 91448, 10, -4 }, { 96448, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 80785, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 72068, 10, -4 }, { 89387, 10, -4 }, { 54641, 10, -4 }, { 71952, 10, -4 }, { 89271, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 80554, 10, -4 }, { 75467, 10, -4 }, { 81019, 10, -4 }, { 94773, 10, -4 }, { 86657, 10, -4 }, { 89533, 10, -4 }, { 97112, 10, -4 }, { 101464, 10, -4 }, { 100597, 10, -4 }, { 68671, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 49272, 10, -4 }, { 95319, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 66735, 10, -4 }, { 94792, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 66547, 10, -4 }, { 94605, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 80482, 10, -4 } }, y { { -32672, 10, -4 }, { -3019, 10, -4 }, { -2672, 10, -4 }, { 27328, 10, -4 }, { -12672, 10, -4 }, { -42672, 10, -4 }, { -32672, 10, -4 }, { -2914, 10, -4 }, { -32672, 10, -4 }, { -42618, 10, -4 }, { -28605, 10, -4 }, { -44697, 10, -4 }, { -36036, 10, -4 }, { -12672, 10, -4 }, { -17672, 10, -4 }, { -27672, 10, -4 }, { -2672, 10, -4 }, { -17672, 10, -4 }, { 2328, 10, -4 }, { 2328, 10, -4 }, { 12328, 10, -4 }, { -27672, 10, -4 }, { -12672, 10, -4 }, { 17328, 10, -4 }, { 12328, 10, -4 }, { 17674, 10, -4 }, { -17672, 10, -4 }, { -32672, 10, -4 }, { -27672, 10, -4 }, { 12536, 10, -4 }, { 27674, 10, -4 }, { 212, 10, -3 }, { 2328, 10, -4 }, { 32573, 10, -4 }, { 32773, 10, -4 }, { 32328, 10, -4 }, { 42572, 10, -4 }, { 42773, 10, -4 }, { -17672, 10, -4 }, { -47672, 10, -4 }, { -42672, 10, -4 }, { 47672, 10, -4 }, { -42618, 10, -4 }, { -48784, 10, -4 }, { -24961, 10, -4 }, { -23236, 10, -4 }, { -50593, 10, -4 }, { -47218, 10, -4 }, { -39681, 10, -4 }, { -31429, 10, -4 }, { -9572, 10, -4 }, { -18749, 10, -4 }, { -11846, 10, -4 }, { -30772, 10, -4 }, { -6472, 10, -4 }, { 15428, 10, -4 }, { 15656, 10, -4 }, { 7697, 10, -4 }, { 5428, 10, -4 }, { -3042, 10, -4 }, { 29411, 10, -4 }, { 29736, 10, -4 }, { 37697, 10, -4 }, { 35428, 10, -4 }, { 26958, 10, -4 }, { 4561, 10, -3 }, { 45935, 10, -4 }, { -12303, 10, -4 }, { -20772, 10, -4 }, { -23042, 10, -4 }, { -53042, 10, -4 }, { -50772, 10, -4 }, { -42303, 10, -4 }, { -42672, 10, -4 }, { -48872, 10, -4 }, { -42672, 10, -4 }, { 53872, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 14, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 24, 26, 27, 28, 30, 31, 31, 34, 35, 37, 38 }, aid2 { 19, 32, 15, 19, 20, 22, 23, 21, 25, 24, 26, 28, 27, 25, 30, 29, 29, 32, 34, 35, 37, 38, 42, 42 } } } } } }, 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 { 93, 10, 1 } }, { 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 8 }, { 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 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 "2021.05.07" }, value binary '00000371F07E3C000000000000000000000000000001600000003060 C1000000000000815000001E00000000000D04C19806320E83000400880221D218000208002020 000888010E88C80D273284B11A863A22A5C6158AA90798FCFECEA0000308000840004000061000 108000000000000000'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 "5,7-dimethoxy-8-[3-oxo-3-pyrrolidin-1-yl-1-(3,4,5-trimetho xyphenyl)propyl]-4-phenyl-chromen-2-one" }, { 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 "5,7-dimethoxy-8-[3-oxo-3-(1-pyrrolidinyl)-1-(3,4,5-trimeth oxyphenyl)propyl]-4-phenyl-1-benzopyran-2-one" }, { 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 "5,7-dimethoxy-8-[3-oxo-3-pyrrolidin-1-yl-1-(3,4,5-trimetho xyphenyl)propyl]-4-phenylchromen-2-one" }, { 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 "5,7-dimethoxy-8-[3-oxo-3-pyrrolidin-1-yl-1-(3,4,5-trimetho xyphenyl)propyl]-4-phenylchromen-2-one" }, { 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 "5,7-dimethoxy-8-[3-oxidanylidene-3-pyrrolidin-1-yl-1-(3,4, 5-trimethoxyphenyl)propyl]-4-phenyl-chromen-2-one" }, { 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 "8-[3-keto-3-pyrrolidino-1-(3,4,5-trimethoxyphenyl)propyl]- 5,7-dimethoxy-4-phenyl-coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H35NO8/c1-37-24-19-25(38-2)31-23(20-11-7-6-8-1 2-20)18-29(36)42-33(31)30(24)22(17-28(35)34-13-9-10-14-34)21-15-26(39-3)32(41- 5)27(16-21)40-4/h6-8,11-12,15-16,18-19,22H,9-10,13-14,17H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DUJFBAAKSXBINP-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 { 46, 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 "573.23626707" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H35NO8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "573.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C(CC(=O)N2CCCC2)C3=C(C=C(C4=C3OC(=O)C =C4C5=CC=CC=C5)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 "COC1=CC(=CC(=C1OC)OC)C(CC(=O)N2CCCC2)C3=C(C=C(C4=C3OC(=O)C =C4C5=CC=CC=C5)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 { 928, 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 "573.23626707" } }, count { heavy-atom 42, 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 } } }