6931143
  -OEChem-09262321373D

 25 25  0     1  0  0  0  0  0999 V2000
    1.7967    1.8686    0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949   -0.3487    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -1.8356   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.5292   -0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243   -0.4603    0.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0514    0.2932   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -0.2305    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    0.0688   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.3081    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -0.1477   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    0.0915    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -0.1364    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.4869   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.3617    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -0.9495    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -0.3298   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    0.7722    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.0574   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.4936    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -2.0653    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -2.4882    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    1.8527    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -0.3244   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    0.1035    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -0.4889   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  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
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03722

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](N)[C@H](O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1

> <INCHI_KEY>
JAYBQRKXEFDRER-RCOVLWMOSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.208

> <EXACT_MASS>
167.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001447053975092

> <JCHEM_AVERAGE_POLARIZABILITY>
17.896902647713397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2S)-2-amino-1-hydroxypropyl]phenol

> <JCHEM_LOGP>
-0.005193079591159916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.037340191327123

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.707556292036498

> <JCHEM_PKA_STRONGEST_BASIC>
9.089485392785576

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
46.893600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2S)-2-amino-1-hydroxypropyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$