Mrv0541 08221314522D          

 27 27  0  0  1  0            999 V2000
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   -3.5627   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -0.0093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8511   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.0093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -0.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
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 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
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 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 15 20  1  6  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 26 22  1  0  0  0  0
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 26 25  2  0  0  0  0
 15 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000137

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@](O)(CNC(C)(C)C)COC1=CC=CC=C1C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO2.H2O4S/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t15-;/m0./s1

> <INCHI_KEY>
KTXVDQNRHZQBOR-RSAXXLAASA-N

> <FORMULA>
C18H31NO6S

> <MOLECULAR_WEIGHT>
389.507

> <EXACT_MASS>
389.187208419

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982632299496181

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59247723346806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol; sulfuric acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.545216419

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087581172508457

> <JCHEM_PKA_STRONGEST_BASIC>
9.75952324837285

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
86.60429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000137

> <NAME>
Penbutolol sulfate

> <DRUG_DRUGBANK_ID>
DB01359

> <DRUG_NAME>
Penbutolol

> <CAS_NUMBER>
38363-32-5

> <UNII>
US71433228

$$$$