973
  Mrv0541 02241213202D          

 25 28  0  0  0  0            999 V2000
   -2.2344   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    4.0286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    1.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07296

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(C(=O)O\C1=C/C1=CC=CC2=CC=CC=C12)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-

> <INCHI_KEY>
PLGHLEBIWUQEPR-PDGQHHTCSA-N

> <FORMULA>
C21H13ClO3

> <MOLECULAR_WEIGHT>
348.779

> <EXACT_MASS>
348.055321989

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7328444104423092

> <JCHEM_AVERAGE_POLARIZABILITY>
36.966134642083865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-[(naphthalen-1-yl)methylidene]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.950722707333333

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.561752485432022

> <JCHEM_PKA_STRONGEST_BASIC>
-6.489689462891741

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
99.378

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE

$$$$