C17
  Mrv0541 02241213282D          

 22 24  0  0  0  0            999 V2000
   -3.8929   -0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.4213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.1838    0.0000 C   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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  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
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07512

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(COC2=CC=C3C(OC(=O)C=C3C=O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2

> <INCHI_KEY>
ZOCADHRNWNJARU-UHFFFAOYSA-N

> <FORMULA>
C17H11ClO4

> <MOLECULAR_WEIGHT>
314.72

> <EXACT_MASS>
314.034586547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3224473592927895e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
31.281552848317098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3-chlorophenyl)methoxy]-2-oxo-2H-chromene-4-carbaldehyde

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.286677094999999

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.873391076699217

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
82.50300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07512

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE

$$$$