16746411
  -OEChem-04252422552D

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    6.3301    3.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16746411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
847

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACBUAAAHgAAAAAADQzBmAYyzoMABACIAiTSSACCCAAhIgAIiAAObMgMJyLEsZuGOijlwBXI6QeQ8P4OqAACCAAIAABQAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[1-[4-(dimethylamino)phenyl]-3-(3-methyl-1-piperidyl)propyl]-5,7-dimethoxy-4-phenyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-[1-[4-(dimethylamino)phenyl]-3-(3-methyl-1-piperidinyl)propyl]-5,7-dimethoxy-4-phenyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidino)propyl]-5,7-dimethoxy-4-phenyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H40N2O4/c1-23-10-9-18-36(22-23)19-17-27(25-13-15-26(16-14-25)35(2)3)32-29(38-4)21-30(39-5)33-28(20-31(37)40-34(32)33)24-11-7-6-8-12-24/h6-8,11-16,20-21,23,27H,9-10,17-19,22H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
DIIOKAPUKRNPAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
540.29880776

> <PUBCHEM_MOLECULAR_FORMULA>
C34H40N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
540.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCN(C1)CCC(C2=CC=C(C=C2)N(C)C)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCN(C1)CCC(C2=CC=C(C=C2)N(C)C)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.29880776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1  18  8
1  30  8
14  13  3
16  18  8
16  19  8
17  21  8
17  22  8
18  20  8
19  23  8
20  24  8
20  25  8
21  26  8
22  27  8
23  24  8
25  29  8
26  28  8
27  28  8
29  30  8
31  33  8
31  34  8
33  38  8
34  39  8
38  40  8
39  40  8
7  15  3

$$$$