6526
  -OEChem-10061700253D

 25 24  0     0  0  0  0  0  0999 V2000
   -0.6780    0.0467   -0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -0.7810    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.4566   -0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.1251   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    1.0815    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.3117    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    0.6773   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    2.4775    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -1.4311    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -0.4276    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    0.6818    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.2100    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -1.9525   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -1.7782    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.0473   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    0.9312   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.5729   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    2.4497    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    3.0740    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.0042   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -0.8421    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -2.4762    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.1154   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -0.1528   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -0.7821   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  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
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13572

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C)(CC)OC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)

> <INCHI_KEY>
SLWGJZPKHAXZQL-UHFFFAOYSA-N

> <FORMULA>
C7H15NO2

> <MOLECULAR_WEIGHT>
145.202

> <EXACT_MASS>
145.110278727

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.060505045185963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentan-3-yl carbamate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.6880072456666668

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.928084112624283

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
38.9431

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3-pentanol carbamate

> <JCHEM_VEBER_RULE>
0

$$$$