Mrv1652308021918022D          

 20 19  0  0  0  0            999 V2000
 9997.7378 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4524 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1669 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8817 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5963 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3117 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0250 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7404 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4537 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1691 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.8845 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7092 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5338 9999.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0232 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3066 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5918 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8773 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1627 9999.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4461 9999.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.877310000.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027113

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CCCCCCCCCCCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3

> <INCHI_KEY>
NWDLYWNGKGFCQE-UHFFFAOYSA-N

> <FORMULA>
C17H31NO2

> <MOLECULAR_WEIGHT>
281.4335

> <EXACT_MASS>
281.235479241

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40986325901321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 15-cyanopentadecanoate

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
5.140183935333335

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
82.49739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 15-cyanopentadecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 15-cyanopentadecanoate

$$$$