Mrv1572004221605082D          

 15 15  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13206

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13206

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bamethan

> <SYNONYMS>
1-(4-Hydroxyphenyl)-1-hydroxy-2-butylaminoethane; 1-(p-Hydroxyphenyl)-2-butylaminoethanol; 2-Butylamino-1-p-hydroxyphenylethanol; Bametano; Bamethan; Bamethane; Bamethanum; N-Butylnorsynephrine

> <INTERNATIONAL_BRANDS>
Vasolat

> <SALTS>
Bamethan sulfate

$$$$