54910
  -OEChem-10051722523D

 30 32  0     1  0  0  0  0  0999 V2000
   -5.5025    0.9617   -1.1679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -2.1500    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -1.0473   -1.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    1.9133    0.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.8209    1.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9180    0.0018    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -0.7990    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -2.1999    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -0.3779    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -0.2704   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    1.3444    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    1.0930   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    0.4878    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -0.8272   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    1.7501   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.9019    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -0.4128   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    0.4516   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -0.9090    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -2.6001   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -2.8509    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    2.0164    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.8463    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -1.4892   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    1.3281   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    1.6368   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    2.8237   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    1.5758    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -0.7692   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275   -0.5219   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12766

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(O)C2=C(C=N1)C(OC2)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3

> <INCHI_KEY>
CVKNDPRBJVBDSS-UHFFFAOYSA-N

> <FORMULA>
C14H12ClNO2

> <MOLECULAR_WEIGHT>
261.71

> <EXACT_MASS>
261.0556563

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.492306531293657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-6-methyl-1H,3H-furo[3,4-c]pyridin-7-ol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.5986671376666663

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.56521546644741

> <JCHEM_PKA_STRONGEST_BASIC>
5.514649848043225

> <JCHEM_POLAR_SURFACE_AREA>
42.35

> <JCHEM_REFRACTIVITY>
69.6828

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cicletanine

> <JCHEM_VEBER_RULE>
0

$$$$