8NH
  Mrv0541 02241213202D          

 23 25  0  0  0  0            999 V2000
   -0.6015   -0.0534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    1.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    1.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.9631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9277    0.7081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4126    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -0.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -0.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    2.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  6  0  0  0
 14 15  1  0  0  0  0
 14 17  1  1  0  0  0
 14 23  1  6  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07286

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CCN2C(=O)N(C(=O)[C@]12[H])C1=C(C)C(Cl)=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1

> <INCHI_KEY>
KEJORAMIZFOODM-PWSUYJOCSA-N

> <FORMULA>
C14H12ClN3O3

> <MOLECULAR_WEIGHT>
305.716

> <EXACT_MASS>
305.056718972

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00013952051524590382

> <JCHEM_AVERAGE_POLARIZABILITY>
29.36088745931206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.0987085076666665

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.0510167738398

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.855578070140043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1009927578218917

> <JCHEM_POLAR_SURFACE_AREA>
84.63999999999999

> <JCHEM_REFRACTIVITY>
74.7889

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07286

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BMS-564929

$$$$