13023332
  -OEChem-02112006213D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.8669    1.2088   -1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.4622   -2.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.3470    0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -0.4454    0.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.8216   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.7236   -1.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6364   -0.5123   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.3309    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -0.6051   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.7790    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    1.6437   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    1.7521   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.7309    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    2.6224    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    2.9374    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.5194   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -2.0030    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    3.4174    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -1.5444    3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -2.3946    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -2.7485   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -2.9846   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    1.1451   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.0231   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -1.3032   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    2.0095    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    2.6513   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834   -2.3845    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.4391    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -0.0051    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    2.9976    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    3.6208   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -1.3530   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -2.1876    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    4.4280    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -2.5093    3.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -0.9109    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -1.0782    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -2.8044    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -3.2455    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.7074    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -3.5257   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -3.9461   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.1326   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 44  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  2  0  0  0  0
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 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
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 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BQXQGZPYHWWCEB-ZDUSSCGKSA-N/SDF?record_type=3d

> <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

$$$$