7902
  -OEChem-10061700203D

 17 16  0     0  0  0  0  0  0999 V2000
    2.6402    0.2266    0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    0.0107   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.5484    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.3415   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    0.8920    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -1.3363    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    0.6641    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    1.5527   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -0.4208   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -1.3446    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    1.8948   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.9818    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    0.5214   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.6779   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -1.3866    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -2.0711   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -0.3517   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13352

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

> <INCHI_KEY>
UEEJHVSXFDXPFK-UHFFFAOYSA-N

> <FORMULA>
C4H11NO

> <MOLECULAR_WEIGHT>
89.1362

> <EXACT_MASS>
89.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9907273895606494

> <JCHEM_AVERAGE_POLARIZABILITY>
10.496441263044256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)ethan-1-ol

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.4999325463333331

> <ALOGPS_LOGS>
1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.594407934501303

> <JCHEM_PKA_STRONGEST_BASIC>
9.028747302274892

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
26.280399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$