Mrv0541 08221314102D          

 22 22  0  0  0  0            999 V2000
   -2.6878   -3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -2.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    2.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    2.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000319

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H

> <INCHI_KEY>
FYBXRCFPOTXTJF-UHFFFAOYSA-N

> <FORMULA>
C16H25ClN2O3

> <MOLECULAR_WEIGHT>
328.834

> <EXACT_MASS>
328.155370383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0131430973109041

> <JCHEM_AVERAGE_POLARIZABILITY>
32.57611446364139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2-ol hydrochloride

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-0.32860524338939473

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.087580845938103

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.179572724249597

> <JCHEM_PKA_STRONGEST_BASIC>
9.7595346717234

> <JCHEM_POLAR_SURFACE_AREA>
74.08000000000001

> <JCHEM_REFRACTIVITY>
83.89670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000319

> <NAME>
Carteolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB00521

> <DRUG_NAME>
Carteolol

> <CAS_NUMBER>
51781-21-6

> <UNII>
4797W6I0T4

$$$$