47011187
  -OEChem-06192423212D

 50 52  0     1  0  0  0  0  0999 V2000
    9.8602    3.2673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47011187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAQAAAADSzBmAwyDoLABACIAiDSCACCCAAgIAAIiIAODMgMJiKEsRuGOijk0BGIqQewwPAO4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[[1-(4-fluorophenyl)-2-methyl-propyl]amino]methyl]-6,7-dimethyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[[1-(4-fluorophenyl)-2-methyl-propyl]amino]methyl]-6,7-dimethyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[[1-(4-fluorophenyl)-2-methyl-propyl]amino]methyl]-6,7-dimethyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24FNO2/c1-13(2)22(16-5-7-18(23)8-6-16)24-12-17-11-21(25)26-20-10-15(4)14(3)9-19(17)20/h5-11,13,22,24H,12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WCQRQGDAJGIPBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
353.17910717

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)OC(=O)C=C2CNC(C3=CC=C(C=C3)F)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)OC(=O)C=C2CNC(C3=CC=C(C=C3)F)C(C)C

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.17910717

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  12  8
11  17  8
12  15  8
12  16  8
13  21  8
14  22  8
15  20  8
16  18  8
17  23  8
18  19  8
19  20  8
2  15  8
2  23  8
21  24  8
22  24  8
5  6  3
7  13  8
7  14  8

$$$$
