12092
  -OEChem-10051721263D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.3906   -1.1907    0.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    1.0566   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -0.0080   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    0.0068   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.2115   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.1834    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.0357   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930    1.2260   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -1.1690    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    1.1390    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.1756   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.0510   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.1540   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -2.1365    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    2.1746   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -2.1179    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    1.9208   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    0.8647    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    1.5537    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559   -0.9242   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -1.5929   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -1.9483    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -1.1697    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08748

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)

> <INCHI_KEY>
YDIYEOMDOWUDTJ-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9947056186317587

> <JCHEM_AVERAGE_POLARIZABILITY>
17.6055037706589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)benzoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.6004946408566472

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.761166670278508

> <JCHEM_PKA_STRONGEST_BASIC>
2.8890043418653955

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
47.7428

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$