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>
NP0335469
> <DATABASE_NAME>
NP-MRD
> <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
$$$$