6BD
  Mrv0541 02241213162D          

 22 24  0  0  0  0            999 V2000
   -1.3223   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -0.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -0.3317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2893    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -0.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  1  0  0  0
 17 18  1  1  0  0  0
 19 21  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07201

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CON=C1C2=C(C=CC=C2)C2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1

> <INCHI_KEY>
ZHFDVDMCVXUGGF-NSHDSACASA-N

> <FORMULA>
C17H15NO3

> <MOLECULAR_WEIGHT>
281.3059

> <EXACT_MASS>
281.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982632200824542

> <JCHEM_AVERAGE_POLARIZABILITY>
30.33333070081678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{[(9H-fluoren-9-ylidene)amino]oxy}-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.4155764127247443

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.254552102195385

> <JCHEM_PKA_STRONGEST_BASIC>
3.3923192277098986

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
79.3742

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07201

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid

$$$$