8514634
  -OEChem-06192423182D

 48 50  0     1  0  0  0  0  0999 V2000
    5.5301   -3.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.0173    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    0.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    1.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    0.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -4.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -4.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -4.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913    4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    2.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8514634

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAAAAAADAThmAYyDoMABACIAiDSCACCCAAgIAAIiAAOCMgOJiKEsRuHOiCkwBGYqQewwPAOwAADAAAYAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,8-dimethyl-4-[[methyl(2-phenoxyethyl)amino]methyl]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7,8-dimethyl-4-[[methyl(2-phenoxyethyl)amino]methyl]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,8-dimethyl-4-[[methyl(2-phenoxyethyl)amino]methyl]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7,8-dimethyl-4-[[methyl(2-phenoxyethyl)amino]methyl]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,8-dimethyl-4-[[methyl(2-phenoxyethyl)amino]methyl]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,8-dimethyl-4-[[methyl(2-phenoxyethyl)amino]methyl]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23NO3/c1-15-9-10-19-17(13-20(23)25-21(19)16(15)2)14-22(3)11-12-24-18-7-5-4-6-8-18/h4-10,13H,11-12,14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
STFGBQVVFRIJSL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
337.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
337.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(C=C1)C(=CC(=O)O2)CN(C)CCOC3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(C=C1)C(=CC(=O)O2)CN(C)CCOC3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.16779360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  17  8
1  8  8
10  11  8
11  16  8
12  16  8
13  17  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  13  8
6  7  8
7  12  8
7  8  8
8  10  8

$$$$
