H25
  Mrv0541 02241213422D          

 35 38  0  0  0  0            999 V2000
    5.5331   35.0227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   35.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892   36.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   36.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454   37.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323   37.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038   38.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7884   38.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015   38.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   37.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431   36.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870   35.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154   34.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9308   34.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7593   33.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   33.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   34.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   32.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   32.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   33.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   32.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8990   32.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   31.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   31.8172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4537   31.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   31.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976   31.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   30.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   29.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   29.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   30.5686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   29.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837   29.5290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   31.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   33.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 24  1  0  0  0  0
 21 35  1  6  0  0  0
 23 24  1  0  0  0  0
 24 34  1  1  0  0  0
 25 26  1  0  0  0  0
 24 25  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07875

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C[C@]1([H])NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1

> <INCHI_KEY>
ARAVOODWJJJNBY-IRXDYDNUSA-N

> <FORMULA>
C22H20ClFN4O4S

> <MOLECULAR_WEIGHT>
490.935

> <EXACT_MASS>
490.08778175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006019777598654456

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85572394837919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-[(3S,4S)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.9872736459999998

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.57657637492636

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.566074119206437

> <JCHEM_PKA_STRONGEST_BASIC>
4.784191824749976

> <JCHEM_POLAR_SURFACE_AREA>
101.98000000000002

> <JCHEM_REFRACTIVITY>
123.8104

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide

$$$$