16746438
  -OEChem-04262413202D

 69 73  0     1  0  0  0  0  0999 V2000
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    5.4641    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2241    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16746438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
839

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMEAAAAAAACBUAAAHgAAAAAADQTBmAYyDoMABACIAiHSGAACCAAgIAAIiAEOCMgMJzKEsRqGOiClxhWIqQeY/P7OoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-yl-propyl]-4-phenyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-(1-pyrrolidinyl)propyl]-4-phenyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxidanylidene-3-pyrrolidin-1-yl-propyl]-4-phenyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[3-keto-1-(4-methoxyphenyl)-3-pyrrolidino-propyl]-5,7-dimethoxy-4-phenyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H31NO6/c1-35-22-13-11-21(12-14-22)23(17-27(33)32-15-7-8-16-32)29-25(36-2)19-26(37-3)30-24(18-28(34)38-31(29)30)20-9-5-4-6-10-20/h4-6,9-14,18-19,23H,7-8,15-17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PROGRNRRJJYCNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
513.21513771

> <PUBCHEM_MOLECULAR_FORMULA>
C31H31NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
513.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(CC(=O)N2CCCC2)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(CC(=O)N2CCCC2)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC

> <PUBCHEM_CACTVS_TPSA>
74.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.21513771

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  3
15  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  23  8
19  22  8
19  24  8
2  17  8
2  30  8
20  25  8
21  26  8
22  23  8
24  27  8
25  29  8
26  29  8
27  30  8
28  32  8
28  33  8
32  35  8
33  36  8
35  37  8
36  37  8

$$$$