C18
  Mrv0541 02241213282D          

 23 25  0  0  0  0            999 V2000
   -3.0129    1.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    1.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -1.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    1.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    3.3745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  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
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07513

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=CC(=O)OC2=C1C=CC(OCC1=CC=CC(Cl)=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3

> <INCHI_KEY>
JMGUSOLCNQVZCT-UHFFFAOYSA-N

> <FORMULA>
C18H16ClNO3

> <MOLECULAR_WEIGHT>
329.778

> <EXACT_MASS>
329.08187109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9849980365950863

> <JCHEM_AVERAGE_POLARIZABILITY>
34.670941163510584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.298528188666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.817287263055324

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
89.918

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07513

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE

$$$$