AGE
  Mrv0541 02241213222D          

 21 22  0  0  0  0            999 V2000
    0.4025    1.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    0.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    0.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -1.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  6  5  2  0  0  0  0
  8 21  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 14 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15  1  1  0  0  0  0
 15 14  2  0  0  0  0
 16  1  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07350

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=C1\C=C\C(=O)NO)C(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+

> <INCHI_KEY>
UFQOXIMRSMFQRI-BQYQJAHWSA-N

> <FORMULA>
C16H16N2O3

> <MOLECULAR_WEIGHT>
284.3098

> <EXACT_MASS>
284.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0029941026519280127

> <JCHEM_AVERAGE_POLARIZABILITY>
30.183728696075036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-hydroxy-3-[1-methyl-4-(2-phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.9415105593333335

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.069244375398837

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.522443758385302

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1848201413830886

> <JCHEM_POLAR_SURFACE_AREA>
71.33

> <JCHEM_REFRACTIVITY>
81.3044

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide

$$$$