54684617
  -OEChem-10051722593D

 48 50  0     0  0  0  0  0  0999 V2000
    0.1675   -1.5693   -0.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    3.1619   -0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227    1.6075   -1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    1.8935   -0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    0.4082    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -0.5411   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    0.6015   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -1.8134   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    0.8265   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -0.3939   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    2.0610   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -3.1103   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.4443    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.9866   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -1.9527   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -0.8232    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    3.0789   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    0.2757    1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -0.0694    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -3.4701    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    1.4940    2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -0.5414   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -0.0555    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910   -0.9996   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784   -0.5138    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200   -0.9858   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -3.1296   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -3.9309   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    1.2978    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -2.9301    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -0.9240    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    3.0952   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    3.0658    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    3.9995   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.6311    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    0.1442    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -3.7558    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -4.3338    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -2.6651    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -1.3660   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.3302    3.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    1.7744    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    2.3650    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -0.5936   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    0.2763    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -1.3737   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -0.5088    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8085   -1.3452   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13118

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(C(=O)C1=C(O)C2=C(CC)C=CC=C2N(C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3

> <INCHI_KEY>
DIKSYHCCYVYKRO-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O3

> <MOLECULAR_WEIGHT>
350.418

> <EXACT_MASS>
350.163042576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.59341152248425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.908070575000001

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.283194914249954

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1984350646010853

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
102.14570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paquinimod

> <JCHEM_VEBER_RULE>
0

$$$$