2583
  -OEChem-10051719173D

 45 46  0     1  0  0  0  0  0999 V2000
    0.3829   -1.6475   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -2.0787   -2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    2.6837   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    0.2182    0.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    0.7580    0.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.6644    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -0.2185   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -1.7370   -0.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2588    2.0624    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    2.0614    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.3423    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.4144   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -2.2681   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    0.5325   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -1.4778   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -0.2921    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.8960   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    1.8106   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -2.3983    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -1.2243    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -2.2730    1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.2368   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    0.0286   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.0630    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -2.2404   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.7803    2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    3.1452    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    1.5775    2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    2.0226   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    1.4419    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    3.0994    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    2.2808   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    3.4135    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    1.9312    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -2.0938    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -3.3474   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    0.6619   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    0.1045   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.5104   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    2.4161   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807    0.7351    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -3.2534    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -1.1412    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -2.9997    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.7943   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 45  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 12 16  2  0  0  0  0
 13 35  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00521

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O3/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)

> <INCHI_KEY>
LWAFSWPYPHEXKX-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O3

> <MOLECULAR_WEIGHT>
292.3734

> <EXACT_MASS>
292.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982625488547471

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78972405999719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.4181688770000005

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.189594223018243

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.408521242479175

> <JCHEM_PKA_STRONGEST_BASIC>
9.75944617220637

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
83.14160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$