CAU
  Mrv0541 02241213292D          

 23 25  0  0  0  0            999 V2000
   -0.4945    0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    0.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2089   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    0.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2 23  1  1  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07543

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CNC(C)C)COC1=CC=CC2=C1C1=C(N2)C=CC=C1

> <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>
InChIKey=BQXQGZPYHWWCEB-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13544015780627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
298.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](propan-2-yl)amine

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.7118590460000003

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
298.3795

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.002545466079965

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.030473047731569

> <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>
[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](isopropyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07543

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol

$$$$