4382
  -OEChem-10211718083D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.6342    1.9913   -0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -0.4954   -0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    0.1212    0.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -0.1036    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -0.2038    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.0506   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    0.9507    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -1.4520    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    0.8569    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -1.5458   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -0.3914   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    0.2214   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    0.7448    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.9941    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    0.9606   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.7979   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    1.9267    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -2.3587    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.7129    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -2.5245   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    1.1241   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -0.6544   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    0.2844   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    1.7402   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696   -1.4336   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13917

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3

> <INCHI_KEY>
NGKZFDYBISXGGS-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.290375582591437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(methylamino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.3241027298187683

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.925164459933665

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26837052124877

> <JCHEM_PKA_STRONGEST_BASIC>
10.287088286301246

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
48.0228

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldopamine

> <JCHEM_VEBER_RULE>
0

$$$$