29626
  -OEChem-10051722503D

 25 24  0     0  0  0  0  0  0999 V2000
   -0.2633   -0.1179   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    2.0741    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -2.2769   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -0.5937   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -0.9228   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    0.3080   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    0.2804   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    0.1073    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    0.8739    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    0.2793    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    1.1174    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -1.1291   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -1.5385   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.5662    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -1.5211   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.9041    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    0.9294   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    0.3703   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.2959   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -0.1612   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    1.1076    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.2198    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -0.4779    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955    2.1961    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    0.7451    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12630

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CCOC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3

> <INCHI_KEY>
GASDVTHQNCFANM-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.208

> <EXACT_MASS>
167.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.328889366517092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.3349514146666666

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1890765368036895

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
45.536300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 2-cyanoprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$