23480
  -OEChem-10061700293D

 48 49  0     1  0  0  0  0  0999 V2000
    2.3393   -1.0737    0.5253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.7636   -0.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3036   -1.0671   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.7541    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -0.3318    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -1.5848   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    1.1889   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -0.8388    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -0.3665    2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -1.9925    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    0.4133   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.9608    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.7752    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    1.7338   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -1.3454   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.3494    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.2392    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    3.1224   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -1.8094   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    3.9301   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.7563    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    0.2946   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -0.8904   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -2.1496   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.5836    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -0.5191    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.5777   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -2.6447   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -1.2697   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -1.1838    2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499   -0.1256    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    0.5138    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -2.0763   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -2.9219    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.9815    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730    1.3011   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    0.7262   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669    0.3027   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    1.5240    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.3892    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    1.1500   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -1.3860   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    3.9784    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -1.2007    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    3.5755   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -2.2078   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    5.0112   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -2.1172    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
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 15 19  2  0  0  0  0
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 17 21  2  0  0  0  0
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 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13725

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3

> <INCHI_KEY>
UISARWKNNNHPGI-UHFFFAOYSA-N

> <FORMULA>
C20H27N

> <MOLECULAR_WEIGHT>
281.443

> <EXACT_MASS>
281.214349873

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17144654087777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl(4,4-diphenylbutan-2-yl)amine

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.156182256999999

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.616508172758616

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
91.53000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terodiline

> <JCHEM_VEBER_RULE>
1

$$$$