54680650
  -OEChem-05042412382D

 32 33  0     0  0  0  0  0  0999 V2000
    7.2241   -0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAzBmAQyzoMABgCIAiTSSACCCAAhIgAIiAAObMgMJyLEsZuGeijnwBnI+QeQ0CMOCAAAAgAIAAAQAAAEABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(diethylamino)-4-hydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(diethylamino)-4-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(diethylamino)-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-(diethylamino)-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(diethylamino)-4-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(diethylamino)-4-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15NO3/c1-3-14(4-2)9-5-6-10-11(15)8-13(16)17-12(10)7-9/h5-8,15H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XTPBPGPAPLKZGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
233.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
233.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  17  8
1  9  8
10  12  8
10  15  8
11  12  8
15  16  8
16  17  8
5  11  8
5  8  8
8  9  8
9  10  8

$$$$