47089244
  -OEChem-06192423212D

 53 56  0     1  0  0  0  0  0999 V2000
    5.5301   -2.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.1661    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4687   -0.5278    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3097    0.7594    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9788    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2118    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6766   -1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1629   -0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    1.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470    1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6981    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279    0.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937    1.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804    1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452    2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    2.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    2.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980   -0.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313   -0.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701   -1.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055   -2.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -0.5239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2918   -0.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    1.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4957    0.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181    2.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1588    1.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 25  2  0  0  0  0
 19 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47089244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACBQAAAHgAAAAAADCzBmAQyzoMABACIAiTSSACCCAAhIgAIiAAObMgMZiLEsZuWOijkwBHI6QewwPAOQAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methyl-4-[[2-[(N-methylanilino)methyl]pyrrolidin-1-yl]methyl]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-methyl-4-[[2-[(N-methylanilino)methyl]-1-pyrrolidinyl]methyl]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methyl-4-[[2-[(<I>N</I>-methylanilino)methyl]pyrrolidin-1-yl]methyl]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-methyl-4-[[2-[(N-methylanilino)methyl]pyrrolidin-1-yl]methyl]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methyl-4-[[2-[[methyl(phenyl)amino]methyl]pyrrolidin-1-yl]methyl]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methyl-4-[[2-[(N-methylanilino)methyl]pyrrolidino]methyl]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O2/c1-17-10-11-21-18(14-23(26)27-22(21)13-17)15-25-12-6-9-20(25)16-24(2)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,20H,6,9,12,15-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QSICZGJWEAZIIK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
362.199428076

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCCC3CN(C)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCCC3CN(C)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.199428076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  16  8
1  20  8
11  12  8
11  15  8
12  16  8
12  17  8
13  18  8
13  19  8
15  20  8
16  21  8
17  22  8
18  24  8
19  25  8
21  23  8
22  23  8
24  26  8
25  26  8
5  9  3

$$$$
