19A
  Mrv0541 02241213032D          

 21 23  0  0  0  0            999 V2000
    1.7595    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    2.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776    0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -1.4835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -1.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6 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
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06877

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)C1=CC(=CN1)C1=NNC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)

> <INCHI_KEY>
OPBUUQBZKJSWTN-UHFFFAOYSA-N

> <FORMULA>
C16H16N4O

> <MOLECULAR_WEIGHT>
280.3244

> <EXACT_MASS>
280.132411154

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3288028981186715e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.24573839616159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.2556085196666666

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.066902431972949

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.421059070880585

> <JCHEM_PKA_STRONGEST_BASIC>
2.1359684386722315

> <JCHEM_POLAR_SURFACE_AREA>
64.78

> <JCHEM_REFRACTIVITY>
83.15390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

$$$$