2484
  -OEChem-10051719293D

 51 53  0     1  0  0  0  0  0999 V2000
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    5.6086   -0.6959    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.2201    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535   -2.0447    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -0.9276    2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236    0.2734    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    1.1454   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    0.6659   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -1.0088    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.0135   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    1.3133   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.5638   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.4586   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.0315   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.1982   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    1.6650    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -0.4022    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292    2.0456    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -1.2299   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478    0.6293    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    1.8448    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -1.6318    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -2.4451   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -2.6456   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164   -2.3809    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -2.8455    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -1.9396   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -1.6990    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -1.2500    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.0061    2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412    0.4495   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.2399    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1446    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    2.2065   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    0.5792   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    0.8291   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    2.3854   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -1.9747    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    1.6659   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -1.2020   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    2.4207   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    2.7503    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.4741    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    1.3483    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  4 25  1  0  0  0  0
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  8 12  2  0  0  0  0
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 24 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01091

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3

> <INCHI_KEY>
ABJKWBDEJIDSJZ-UHFFFAOYSA-N

> <FORMULA>
C23H27N

> <MOLECULAR_WEIGHT>
317.4672

> <EXACT_MASS>
317.214349869

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9914450415002887

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40901664818163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-tert-butylphenyl)methyl](methyl)[(naphthalen-1-yl)methyl]amine

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
6.173648727666666

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.064050737971925

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.32940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$