Mrv0541 02241213002D          

 19 20  0  0  0  0            999 V2000
   -2.0265   -4.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -4.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -4.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -3.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -3.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -5.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -3.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06726

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3

> <INCHI_KEY>
SSEBTPPFLLCUMN-UHFFFAOYSA-N

> <FORMULA>
C16H23NO2

> <MOLECULAR_WEIGHT>
261.3593

> <EXACT_MASS>
261.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9942448921001016

> <JCHEM_AVERAGE_POLARIZABILITY>
30.87871788197964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.9923339300000005

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.05674456950811

> <JCHEM_PKA_STRONGEST_BASIC>
9.23750676075615

> <JCHEM_POLAR_SURFACE_AREA>
45.400000000000006

> <JCHEM_REFRACTIVITY>
77.43490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bufuralol

> <SYNONYMS>
Bufuralol; Bufuralolum

> <SALTS>
Bufuralol hydrochloride

$$$$