4NA
  Mrv0541 02241213122D          

 19 21  0  0  0  0            999 V2000
   -2.1972   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    1.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.2741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -1.4491    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
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07119

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1=CC=C2C(C=CC(O)=C2Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H

> <INCHI_KEY>
YHEHVRSGKUYDON-UHFFFAOYSA-N

> <FORMULA>
C16H11ClO2

> <MOLECULAR_WEIGHT>
270.71

> <EXACT_MASS>
270.044757303

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14442154392237191

> <JCHEM_AVERAGE_POLARIZABILITY>
28.318761006319153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.606861967666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.882684558025506

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7772809331285355

> <JCHEM_PKA_STRONGEST_BASIC>
-5.482705911674715

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
76.41099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07119

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL

$$$$