71666749
  -OEChem-10051722403D

 42 43  0     1  0  0  0  0  0999 V2000
   -3.0479   -2.0584   -1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -0.2832    0.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    1.6311   -0.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    1.9802    1.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -2.3254    0.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -0.5630    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    0.0583   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    0.6282    0.8763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9320   -0.1370   -0.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6018    0.6921    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    0.0486    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.5776    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    1.2471   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.9082    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    0.3908    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -0.8860   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    1.2615   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    1.8721   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.5166   -1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -1.5878   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    0.1137    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.1619    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.5089    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363   -1.3711   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -2.6798    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -1.7767    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    0.0167   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -1.5592   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.6500    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    1.3263    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967   -0.0756    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -2.3016    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -1.1041    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    1.7552   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    2.8070   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.5032   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121   -0.0144   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    1.5558   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015    1.9202    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    2.4204    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -1.9385    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -3.3037    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  2  0  0  0  0
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  4  8  1  0  0  0  0
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  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
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  7 12  2  0  0  0  0
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  8  9  1  0  0  0  0
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  9 22  1  0  0  0  0
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 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12106

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]([C@H](N)C1=NC2=CC=C(C=C2N1)C(C)(C)C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N4O/c1-8(13(17)20)12(16)14-18-10-6-5-9(15(2,3)4)7-11(10)19-14/h5-8,12H,16H2,1-4H3,(H2,17,20)(H,18,19)/t8-,12+/m1/s1

> <INCHI_KEY>
APWZIFIAVVFPNT-PELKAZGASA-N

> <FORMULA>
C15H22N4O

> <MOLECULAR_WEIGHT>
274.368

> <EXACT_MASS>
274.179361344

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.481014352103404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-amino-3-(6-tert-butyl-1H-1,3-benzodiazol-2-yl)-2-methylpropanamide

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.666491154666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.11577917867015

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.524074992383747

> <JCHEM_PKA_STRONGEST_BASIC>
7.1710962708419395

> <JCHEM_POLAR_SURFACE_AREA>
97.79

> <JCHEM_REFRACTIVITY>
78.36079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-amino-3-(5-tert-butyl-3H-1,3-benzodiazol-2-yl)-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$