10364
  -OEChem-12232011273D

 25 25  0     0  0  0  0  0  0999 V2000
   -1.9010    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -0.3022    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.3232    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.3674    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.3674   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.3639   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    0.8543   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -1.5616   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.4045    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.3369    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.4325    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.2809    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.1111    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.1111   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.2808   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    1.4326   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    1.8317    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -2.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -2.5190   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    0.0833    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    0.0842   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -1.4336    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    1.8813   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  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
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16404

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

> <INCHI_KEY>
RECUKUPTGUEGMW-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000377457369457909

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86388711194626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.422968132468661

> <JCHEM_PKA_STRONGEST_BASIC>
-5.466114337746285

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.2709

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido]-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl}sulfamic acid

> <JCHEM_VEBER_RULE>
1

$$$$