U01
  Mrv0541 02241214142D          

 24 26  0  0  0  0            999 V2000
    0.3104   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1186   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    3.3569    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    0.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  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
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  6  0  0  0
 12 24  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08662

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C(C)C)(C1=CC=C(Br)C=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1

> <INCHI_KEY>
KGDWLSFLMSFPSU-INIZCTEOSA-N

> <FORMULA>
C19H17BrO3

> <MOLECULAR_WEIGHT>
373.24

> <EXACT_MASS>
372.036107057

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9833600478018429

> <JCHEM_AVERAGE_POLARIZABILITY>
35.502216829120535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.791095326333333

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.228439514668412

> <JCHEM_PKA_STRONGEST_BASIC>
-7.072880556285746

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
93.81500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE

$$$$