5610
  -OEChem-10051722083D

 21 21  0     0  0  0  0  0  0999 V2000
   -3.5985    0.0061    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    0.0140    0.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.0085   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.0044   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.0078    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -1.2105   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    1.2055   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -1.2068    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    1.2093    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.0031    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -0.8830   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    0.8640   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.8956    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.8646    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -2.1598   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    2.1519   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -2.1532    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    2.1549    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.8355   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523   -0.7909   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -0.9134    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  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 10  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08841

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

> <INCHI_KEY>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.179

> <EXACT_MASS>
137.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971308289987918

> <JCHEM_AVERAGE_POLARIZABILITY>
15.332804080654203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6797131598312175

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.410817992116419

> <JCHEM_PKA_STRONGEST_BASIC>
9.663317955732815

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
41.267300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$