RS7
  Mrv0541 02241214082D          

 19 19  0  0  0  0            999 V2000
   -1.9089   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08492

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC#CC1=CC=CC=C1\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+

> <INCHI_KEY>
KRDSGPLHVQJFLM-BUHFOSPRSA-N

> <FORMULA>
C17H20O2

> <MOLECULAR_WEIGHT>
256.3395

> <EXACT_MASS>
256.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992412577907541

> <JCHEM_AVERAGE_POLARIZABILITY>
30.780763092623364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[2-(oct-1-yn-1-yl)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.346194969

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8804238874040577

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
76.73800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08492

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID

$$$$