4767
  -OEChem-10061700283D

 52 54  0     1  0  0  0  0  0999 V2000
    0.1694    2.0672   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    3.7581    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -1.1579    0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    1.3526    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    0.3538    0.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4582    1.6933   -0.5833 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6636    2.0659    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    1.0686   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.8162   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    2.6294   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -2.0003   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -3.0991   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -2.3325    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    2.9055    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    2.1494   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.8334    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    2.7720   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    0.1308    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    2.0694   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    0.7488   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -2.0143    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -2.0089   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -2.8536    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -2.8723   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -3.7169    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -3.7261   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    0.1472    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.7703   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    3.0915    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    1.5530    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    2.1029    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    0.7494   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    0.2964    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.9716   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -0.6949   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -2.8143   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -3.9930   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -3.3587   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -1.5095    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -2.5760    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -3.1974    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    3.8075   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    3.1928    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    0.3737    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    3.8005   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547    2.5505   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    0.2063   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -1.3706   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -2.8470    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -2.8826   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -4.3815    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -4.3986   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  2  0  0  0  0
  9 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13717

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

> <INCHI_KEY>
SBNFWQZLDJGRLK-UHFFFAOYSA-N

> <FORMULA>
C23H26O3

> <MOLECULAR_WEIGHT>
350.4507

> <EXACT_MASS>
350.188194698

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.034190480436691e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
39.83399628118535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
5.571767122333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6914374677005206

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
103.83830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$