Mrv1652306031606482D          

 15 14  0  0  0  0            999 V2000
   -4.3164    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  2  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  3  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12040

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC(C)OC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3

> <INCHI_KEY>
CQVWXNBVRLKXPE-UHFFFAOYSA-N

> <FORMULA>
C12H19NO2

> <MOLECULAR_WEIGHT>
209.289

> <EXACT_MASS>
209.141578856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.30304822448997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octan-2-yl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.798213338

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.19621632114319

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
59.20950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octyl cyanoacrylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12040

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
2-octyl cyanoacrylate

> <SYNONYMS>
1-methylheptyl cyanoacrylate; 2-octylcyanoacrylate; Liquid bandage

> <PRODUCTS>
Subir Eyelash

> <INTERNATIONAL_BRANDS>
Dermabond; Indermil; Liquiband; Octylseal

$$$$