22174
  -OEChem-10061700243D

 21 21  0     0  0  0  0  0  0999 V2000
    3.4687   -0.0012    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.0013   -0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.0007   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.1886    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    1.1896   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -1.1740   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.1725    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -1.1891    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    1.1891   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -0.0002    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -2.1291    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    2.1303   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -1.6298   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -0.9197   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -1.9173    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    1.6164    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    0.9173    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    1.9258   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -2.1217    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    2.1177   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829   -0.9073    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13549

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JVVRCYWZTJLJSG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3

> <INCHI_KEY>
JVVRCYWZTJLJSG-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.182

> <EXACT_MASS>
137.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.329917276635204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(dimethylamino)phenol

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.7777243530000002

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.329645589790257

> <JCHEM_PKA_STRONGEST_BASIC>
5.915032197475487

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
42.4675

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-dimethylaminophenol

> <JCHEM_VEBER_RULE>
1

$$$$