2292
  -OEChem-10061700163D

 34 34  0     1  0  0  0  0  0999 V2000
    0.1092   -1.7737    1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    1.1256   -0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.5249   -0.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    0.0507   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -1.0452    0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1652    0.5181   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619   -0.1003   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.4628   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    0.9784   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -0.8774   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    0.4717    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    0.3696   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -0.3407   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.0086    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.6024   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    0.6181   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.7496    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.7597   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    1.0998   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    1.2059    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -0.7024    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -0.7778   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -1.0711    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    1.5964   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463    1.6411    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -1.6109   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.7892    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    1.1584   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1801   -0.2726   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091   -0.2311    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -2.3671    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -0.6655   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    1.7402    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.7327   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13206

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3

> <INCHI_KEY>
RDUHXGIIUDVSHR-UHFFFAOYSA-N

> <FORMULA>
C12H19NO2

> <MOLECULAR_WEIGHT>
209.289

> <EXACT_MASS>
209.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.04022753273859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(butylamino)-1-hydroxyethyl]phenol

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.1426792427045898

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.270398916972628

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.19692113076847

> <JCHEM_PKA_STRONGEST_BASIC>
9.963443537748862

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
61.123000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vasculat

> <JCHEM_VEBER_RULE>
0

$$$$