Mrv1652306031608112D          

 25 24  0  0  0  0            999 V2000
   -2.6961    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  3  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011361

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCNCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-18,20-21H2,1H3/b10-9-

> <INCHI_KEY>
WFWQUQYVEYXMPO-KTKRTIGZSA-N

> <FORMULA>
C21H40N2

> <MOLECULAR_WEIGHT>
320.565

> <EXACT_MASS>
320.319149296

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.89502865041409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(9Z)-octadec-9-en-1-yl]amino}propanenitrile

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
6.7660051076666665

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.195912547171888

> <JCHEM_POLAR_SURFACE_AREA>
35.82

> <JCHEM_REFRACTIVITY>
103.86089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9Z)-octadec-9-en-1-ylamino]propanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanenitrile, 3-[(9Z)-9-octadecenylamino]-

> <CAS>
26351-32-6

> <SYNONYMS>
(Z)-3-(9-octadecenylamino)propiononitrile

$$$$