31404
  -OEChem-07262211403D

 40 40  0     0  0  0  0  0  0999 V2000
    0.0079   -1.9528   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.6433    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -0.5969   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    0.1195    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.1198   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.5887   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    1.4923   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.5146   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    0.3616    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.5297    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -1.5687   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.9923    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -0.8662   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.2376    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    2.2009   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.6922   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    2.0904   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.1046   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.9835   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.9949    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -0.1797    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.3824    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -1.9476    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.9472    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -2.4024   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -1.0072   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -2.0084   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -2.3099    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.9611    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -2.8008    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    0.0724   -2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -1.3768   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -1.4879   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.3429    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    1.1317    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    0.5402    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    4.0777    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    4.0662   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759    4.1009    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -2.2241   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 40  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16863

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

> <INCHI_KEY>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4980317304971816e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
27.385925007439987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-methylphenol

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.273214425000001

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.602391152527046

> <JCHEM_PKA_STRONGEST_BASIC>
-4.559361293068014

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
70.4119

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$