673
  -OEChem-10051719483D

 16 15  0     0  0  0  0  0  0999 V2000
   -1.9775    0.7188   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -0.7231    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.1454    0.2391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -0.4691   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    1.2672    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -0.4680   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -0.1803   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.5325   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.1050   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    1.5079    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.9300   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.5184    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -0.2736    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    0.1110   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -1.5333   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    0.8827   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  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
M  END
> <DATABASE_ID>
DB02083

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
FFDGPVCHZBVARC-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002022516480252423

> <JCHEM_AVERAGE_POLARIZABILITY>
10.470047738620533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)acetic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.0607825071662678

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8808127451470076

> <JCHEM_PKA_STRONGEST_BASIC>
9.691600277978429

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
26.0727

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$