5709
  -OEChem-10051720503D

 42 43  0     0  0  0  0  0  0999 V2000
    4.0639    0.5792   -0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -0.7392    0.8680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    0.0050    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.0278    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    0.0670   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.1448   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    1.2587   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.1647   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    1.2387   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -0.8512    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -0.5909   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    1.4068    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.0881   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.0440   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -2.4348   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    2.5691   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    0.3264    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.5976    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -2.1086   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    2.1837    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163   -0.8415    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -1.8998    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -0.4722    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -1.6337   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -0.5731   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.0227   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    1.3395    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    1.8874    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    2.0709   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -0.7188   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.9995   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.5919   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -3.2908   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -2.4737   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    3.3856   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    2.8212   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    2.5537   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404    1.2509    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -0.1697    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    1.1645   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248   -1.5861    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -0.1790    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  1 40  1  0  0  0  0
  2 14  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06694

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)

> <INCHI_KEY>
HUCJFAOMUPXHDK-UHFFFAOYSA-N

> <FORMULA>
C16H24N2

> <MOLECULAR_WEIGHT>
244.3752

> <EXACT_MASS>
244.193948778

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994848804589784

> <JCHEM_AVERAGE_POLARIZABILITY>
29.871877799248047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.7755392423333323

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.287868203701459

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
77.81760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$