71743
  -OEChem-10051722533D

 36 38  0     0  0  0  0  0  0999 V2000
    5.6164    2.0806   -1.2716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    0.7644    1.2064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    0.0709   -0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    1.7858    0.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917    0.3414    1.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.1570    1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.3181   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.7368    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -2.7543   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747   -1.6675   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -1.3683   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.2055   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -1.2620   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    1.0377   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.7879    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -0.0188   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    1.1297   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443    0.7143   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    0.1589    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788    0.2521    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    0.2638   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013    0.3714   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7451    0.4153    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -2.5268    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -3.7196    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -3.4148    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -3.1583   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -1.7102    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -1.8528   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -2.1627   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    1.9698   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    2.1090   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -0.1776   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    0.2047   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    0.4119   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    0.4936    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12780

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC(Cl)C(=O)N1CCCC2=CC(OC(=O)C3=CC=CO3)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2

> <INCHI_KEY>
SBJGFIXQRZOVTO-UHFFFAOYSA-N

> <FORMULA>
C16H13Cl2NO4

> <MOLECULAR_WEIGHT>
354.18

> <EXACT_MASS>
353.0221633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
34.39934783347323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,2-dichloroacetyl)-1,2,3,4-tetrahydroquinolin-6-yl furan-2-carboxylate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.5626898076666667

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.065918356738297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.102786737394338

> <JCHEM_POLAR_SURFACE_AREA>
59.75

> <JCHEM_REFRACTIVITY>
86.11710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinfamide

> <JCHEM_VEBER_RULE>
0

$$$$