G30
  Mrv0541 02241213392D          

 19 20  0  0  0  0            999 V2000
    2.1257    2.6358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.9858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -1.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4302   -1.7912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3948   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -3.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -1.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431   -1.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  1  0  0  0
 13 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07808

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@@]1([H])C(=O)NC1=CC(F)=CC=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1

> <INCHI_KEY>
QTWGHTBKFVANGX-RQJHMYQMSA-N

> <FORMULA>
C11H9F2NO3

> <MOLECULAR_WEIGHT>
241.1909

> <EXACT_MASS>
241.055049569

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996903901434141

> <JCHEM_AVERAGE_POLARIZABILITY>
20.45968562846493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.4989007919999997

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.609602767393854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5241240554322126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.462464622850774

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
54.992900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07808

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid

$$$$