6102690
  -OEChem-10051720563D

 30 32  0     0  0  0  0  0  0999 V2000
    4.2652    2.1646   -0.2392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -0.4131    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004   -0.2882    0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -0.7701    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    0.2426   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    0.5097   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.8867    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    0.1051   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    1.5010   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    1.6353   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -1.8954    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    0.6266   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -0.5020    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997   -1.7608    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.1412    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.0633   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.0088    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508   -1.1957   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455   -0.1596    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -1.8771    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    2.4038   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    2.6396   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -2.8895    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -2.6444    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    2.0563    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -1.8832   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658    1.8164    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021   -2.1079   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    0.5227   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375   -1.1580   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07119

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YHEHVRSGKUYDON-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$