3651
  -OEChem-10051723323D

 24 24  0     1  0  0  0  0  0999 V2000
    3.8157   -0.2517    0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    0.3837    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    0.1252    0.4037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6501    0.4721   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.2791   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -1.3368    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.3321    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -0.9499   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    1.1530    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -1.1291   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.0777    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.7620    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    1.5151   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -0.1285   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -1.5481    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -2.0202   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -1.5780    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    2.2940    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -1.7754   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    1.3674   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    0.2151    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.9799    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -2.0897   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    0.5773    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  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
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09352

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3

> <INCHI_KEY>
GIKNHHRFLCDOEU-UHFFFAOYSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976940170236843

> <JCHEM_AVERAGE_POLARIZABILITY>
17.174183578813274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-aminopropyl)phenol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.9999057544542304

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.483153849232233

> <JCHEM_PKA_STRONGEST_BASIC>
9.800952802472459

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
45.686099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$