Mrv1652309082221062D          

 21 20  0  0  0  0            999 V2000
   -3.4322    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    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
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCC#CC#CCCCCCCCCC#CBr

> <INCHI_IDENTIFIER>
InChI=1S/C18H23BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,11-14,16H2,(H,20,21)

> <INCHI_KEY>
PMILLCBGPQOPQV-UHFFFAOYSA-N

> <FORMULA>
C18H23BrO2

> <MOLECULAR_WEIGHT>
351.284

> <EXACT_MASS>
350.088143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.138005854782406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
18-bromooctadeca-5,7,17-triynoic acid

> <JCHEM_LOGP>
5.4666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7576289066042907

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.6222

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
18-bromooctadeca-5,7,17-triynoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0272464

> <GENERIC_NAME>
18-bromooctadeca-5,7,17-triynoic acid

$$$$