9882972
  -OEChem-10051720593D

 33 35  0     1  0  0  0  0  0999 V2000
    3.5877    2.2610    0.7780 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    1.8693   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    0.2423   -2.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -0.9914    2.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.8204    0.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -0.4978   -0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.3015   -0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -0.4779   -0.8462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9859    0.6282   -0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9201    0.1526    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -0.5020    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -0.1698   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -0.8336    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -0.4180   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.7493    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.5315   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.8024    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    1.9354    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -1.4786   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -0.3117   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -0.3061   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -1.3692   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    0.7575   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148   -0.6012   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969    0.9627    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.1843    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910   -1.4174    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    1.7601    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -2.4468   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    2.8068    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    1.8073    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    2.1677    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -2.3568   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07286

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$