37464
  -OEChem-10051719343D

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   -0.7840    1.5115    1.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -0.2732    0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.0028   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    1.6576    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.6028   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    2.9055    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    2.4499   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.5080   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.2454    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -1.1665   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    0.1097   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    0.4058    1.7059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6763    0.7723    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -0.8376    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -2.6353    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -2.5594   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    0.3301   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    1.4029   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -1.0166   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -3.2938   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    1.3556   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    1.9035    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    1.0149    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    0.8578   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    2.2517   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    3.7126    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    3.2636    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.8369   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    3.2896   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.6156   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    0.2478    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    1.0113   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    1.7088    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.0042    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.7291    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.1433    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -3.2205    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -3.0724   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    1.2598   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350    0.3986   -2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -0.5044   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736    1.5887   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3722   -4.3785   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01359

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1

> <INCHI_KEY>
KQXKVJAGOJTNJS-HNNXBMFYSA-N

> <FORMULA>
C18H29NO2

> <MOLECULAR_WEIGHT>
291.4284

> <EXACT_MASS>
291.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982632299496181

> <JCHEM_AVERAGE_POLARIZABILITY>
34.58441683728019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.545216419

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087581172508457

> <JCHEM_PKA_STRONGEST_BASIC>
9.75952324837285

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
86.60430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$