118955396
  -OEChem-12152013173D

 40 42  0     1  0  0  0  0  0999 V2000
   -5.3755    3.3708   -0.7424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -2.9512    1.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -1.9399    0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -1.9194   -0.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.3516    1.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    0.3049    0.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    3.6192    0.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -2.0102   -1.4053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0726   -1.3800   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -0.3075   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.3120   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -3.4666   -1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -1.9683    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.2293    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -0.7860   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.8699    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.4292   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    0.3334    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    0.3843   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    1.4920   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    1.9943   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    1.5462   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    1.4475    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706    0.2812    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    2.6647    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -1.5107   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -2.7234   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.1265   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -4.1233   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -3.5752   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -3.8588   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -1.7273    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.8593   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -0.0848    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    0.5292   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    2.4543   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165    1.8804    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -0.7064    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    0.5247    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    1.0050    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16267

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC1=CC=C(C#N)N(C)C1=O)C1=CC2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1

> <INCHI_KEY>
NEQYWYXGTJDAKR-JTQLQIEISA-N

> <FORMULA>
C18H15ClN4O2

> <MOLECULAR_WEIGHT>
354.79

> <EXACT_MASS>
354.0883534

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4927107204990913e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.12104889489815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.8924735780000004

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.487062420999044

> <JCHEM_PKA_STRONGEST_BASIC>
1.2609181456466882

> <JCHEM_POLAR_SURFACE_AREA>
85.22999999999999

> <JCHEM_REFRACTIVITY>
99.9994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$