54677946
  -OEChem-10051720503D

 42 44  0     0  0  0  0  0  0999 V2000
    2.1290   -3.5404   -0.1330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -1.7358    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    2.9623    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    1.3411    1.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    1.6829    0.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    0.3642   -0.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.3905    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    0.6363    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -0.7425    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -0.5848    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    1.8604    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.8122    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    0.3593   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    0.2234   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -2.0153   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -0.1046   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    2.8581    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -1.0445   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -2.1645   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    1.6659   -2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -0.6973    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.0378   -1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -1.1476    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188   -0.4123   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7952   -1.0051    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    0.1979   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -0.4835   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862    1.0692   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    2.9291   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    2.7810    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    3.7801    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281   -1.1530   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -3.1427   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    1.6010   -3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    2.4781   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    1.9749   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.8499    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    0.4673   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -1.5129    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -1.6153    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3069   -0.3070   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7984   -1.3582    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06685

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(C(=O)C1=C(O)C2=C(C=CC=C2Cl)N(C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3

> <INCHI_KEY>
GKWPCEFFIHSJOE-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O3

> <MOLECULAR_WEIGHT>
356.81

> <EXACT_MASS>
356.0927701

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.310884082768645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.5541251969999994

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.02042797736329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.20630380996822

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
97.30830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laquinimod

> <JCHEM_VEBER_RULE>
0

$$$$