42552846
  -OEChem-10061700173D

 20 20  0     0  0  0  0  0  0999 V2000
    3.1686    1.1289    0.1664 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1681   -1.1290    0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.0005    0.8918 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.0001   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -0.0006   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -1.2081   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    1.2080   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    0.0002   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.2079   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    1.2081   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    0.0000    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    0.8819   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289   -0.8841   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -2.1557   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    2.1555   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534    0.8315    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531   -0.8293    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    0.0002    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -2.1645   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    2.1647   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB13244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)

> <INCHI_KEY>
QCTBMLYLENLHLA-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004064781231033154

> <JCHEM_AVERAGE_POLARIZABILITY>
15.527862822846252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)benzoic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-1.5077900437210847

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8712456287443504

> <JCHEM_PKA_STRONGEST_BASIC>
9.315974950945154

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
41.7876

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$