681
  -OEChem-10051719273D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.2392    1.9626    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.5612    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    0.2624    0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -0.0212   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -0.1603   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    0.1008    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    0.9759   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -1.4267   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.8456   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -1.5570    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.4208    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -0.8817   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.8564   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.7888    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    0.9593    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    1.9659   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -2.3195   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -2.5496    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    1.0868   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -0.5285   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    1.6866    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -1.5074    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00988

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <INCHI_KEY>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.1784

> <EXACT_MASS>
153.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957758175416102

> <JCHEM_AVERAGE_POLARIZABILITY>
16.210926868007363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-aminoethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.029550238796553753

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.925186084800895

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.007776384659529

> <JCHEM_PKA_STRONGEST_BASIC>
9.271456202535882

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
43.248200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$