Mrv0541 08221314222D          

 25 25  0  0  0  0            999 V2000
   -1.2206   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    1.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    0.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000320

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(O)=N)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H

> <INCHI_KEY>
WQVZLXWQESQGIF-UHFFFAOYSA-N

> <FORMULA>
C19H25ClN2O3

> <MOLECULAR_WEIGHT>
364.866

> <EXACT_MASS>
364.155370383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7540699212193114

> <JCHEM_AVERAGE_POLARIZABILITY>
36.28609172919796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzene-1-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.9920509179152353

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.408431066697265

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.690240950238658

> <JCHEM_PKA_STRONGEST_BASIC>
10.124360224569804

> <JCHEM_POLAR_SURFACE_AREA>
96.57000000000001

> <JCHEM_REFRACTIVITY>
105.6518

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000320

> <NAME>
Labetalol hydrochloride

> <DRUG_DRUGBANK_ID>
DB00598

> <DRUG_NAME>
Labetalol

> <CAS_NUMBER>
32780-64-6

> <UNII>
1GEV3BAW9J

$$$$