33A
  Mrv0541 02241213082D          

 27 30  0  0  0  0            999 V2000
    3.2824    2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    2.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    2.6703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -1.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    0.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    0.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672   -2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233   -3.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -3.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07010

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC(=CC=C1)C1=CNN=C1C1=CNC(=C1)C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)

> <INCHI_KEY>
PDJZASCRQRBYQS-UHFFFAOYSA-N

> <FORMULA>
C21H17ClN4O

> <MOLECULAR_WEIGHT>
376.839

> <EXACT_MASS>
376.109088893

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3195037841760602e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59298160228946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.360450247666667

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.508936554374255

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.437717430098582

> <JCHEM_PKA_STRONGEST_BASIC>
2.133478930849213

> <JCHEM_POLAR_SURFACE_AREA>
73.57

> <JCHEM_REFRACTIVITY>
107.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07010

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE

$$$$