Mrv1652309052206532D          

 22 21  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0499    4.3164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCC#CC#CCCCC\C=C\C#C\C=C\Br

> <INCHI_IDENTIFIER>
InChI=1S/C19H21BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h8,10,16,18H,2-4,6,13,15,17H2,1H3/b10-8+,18-16+

> <INCHI_KEY>
GBLZMTKCMWRDCN-ISCDPQFYSA-N

> <FORMULA>
C19H21BrO2

> <MOLECULAR_WEIGHT>
361.279

> <EXACT_MASS>
360.072493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17407522370218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (13E,17E)-18-bromooctadeca-13,17-dien-5,7,15-triynoate

> <JCHEM_LOGP>
5.861729990666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.024337501462878

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
97.9192

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (13E,17E)-18-bromooctadeca-13,17-dien-5,7,15-triynoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0208041

> <GENERIC_NAME>
methyl (13e,17e)-18-bromooctadeca-13,17-dien-5,7,15-triynoate

$$$$