Mrv1909 02112011212D          

 22 24  0  0  0  0            999 V2000
   -3.8020    1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    1.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794    1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794    0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -0.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6544   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    0.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  1  0  0  0
 21 11  1  0  0  0  0
  4 21  1  0  0  0  0
  7 21  2  0  0  0  0
  5 22  2  0  0  0  0
 22  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07543

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC[C@H](O)COC1=CC=CC2=C1C1=CC=CC=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
BQXQGZPYHWWCEB-ZDUSSCGKSA-N

> <FORMULA>
C18H22N2O2

> <MOLECULAR_WEIGHT>
298.3795

> <EXACT_MASS>
298.168127958

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476097228339

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13544015780669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(9H-carbazol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.7118590460000003

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.002545466079965

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.030473047731567

> <JCHEM_PKA_STRONGEST_BASIC>
9.666164073874416

> <JCHEM_POLAR_SURFACE_AREA>
57.279999999999994

> <JCHEM_REFRACTIVITY>
87.78970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07543

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-carazolol

> <SYNONYMS>
(-)-Carazolol

$$$$