4943
  -OEChem-10051719243D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.0014    1.9782   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    0.6448    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.6452    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.0834   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.0829    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6142    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.4783   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -1.4778    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    0.3535    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.3539   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.3540   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    0.3540    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.1755   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    1.7288    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    1.7281    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -2.0441   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -2.0433    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -0.6951    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    0.9694    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    0.5801    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.5845   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.9680   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -0.6952   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.6938   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    0.9730   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    0.5777   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.5777    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.9731    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -0.6937    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -3.2616   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    2.2874   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  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 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  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 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 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 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00818

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

> <INCHI_KEY>
OLBCVFGFOZPWHH-UHFFFAOYSA-N

> <FORMULA>
C12H18O

> <MOLECULAR_WEIGHT>
178.2707

> <EXACT_MASS>
178.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00010381959404849138

> <JCHEM_AVERAGE_POLARIZABILITY>
21.605886657507074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.159698795666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.983675578646347

> <JCHEM_PKA_STRONGEST_BASIC>
-4.982850070085556

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.42049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$