Mrv1718010311712472D          

 21 23  0  0  0  0            999 V2000
    2.1433    1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    3.1098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  7  9  2  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07857

> <DATABASE_NAME>
drugbank

> <SMILES>
NC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1

> <INCHI_KEY>
HWVGILTYGZFGLR-QGZVFWFLSA-N

> <FORMULA>
C17H16ClN3

> <MOLECULAR_WEIGHT>
297.782

> <EXACT_MASS>
297.103275234

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22829808497066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethan-1-amine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.441906286333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632422749482494

> <JCHEM_PKA_STRONGEST_BASIC>
9.680612078719834

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
87.4814

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07857

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

$$$$