Mrv1652309052221142D          

 19 18  0  0  0  0            999 V2000
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CN=C(O)\C=C\CCC\C=C/CC#CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)3/h1,8-9,13-14,16H,7,10-12,15H2,2-3H3,(H,18,19)/b9-8-,14-13+

> <INCHI_KEY>
AUFSPNOHXVRCBY-NRSBDZSJSA-N

> <FORMULA>
C17H23NO

> <MOLECULAR_WEIGHT>
257.377

> <EXACT_MASS>
257.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.2210072266418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,7Z)-N-(2-methylpropyl)trideca-2,7-dien-10,12-diynimidic acid

> <JCHEM_LOGP>
4.212611418978067

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.503078082558337

> <JCHEM_PKA_STRONGEST_BASIC>
7.437442225623432

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
84.2983

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,7Z)-N-(2-methylpropyl)trideca-2,7-dien-10,12-diynimidic acid

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0218549

> <GENERIC_NAME>
(2e,7z)-n-(2-methylpropyl)trideca-2,7-dien-10,12-diynimidic acid

$$$$