LZE
  Mrv0541 02241213532D          

 25 27  0  0  0  0            999 V2000
   17.3565    6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3565    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    5.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    4.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2131    4.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5950    2.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3400    1.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2601    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4755    2.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0339    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0778    2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4647    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5085    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9062    3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    6.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5193    3.7781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6362    1.0601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08142

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(Cl)=C1C(=O)NC1=CNN=C1C(=O)NC1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)

> <INCHI_KEY>
OVPNQJVDAFNBDN-UHFFFAOYSA-N

> <FORMULA>
C16H17Cl2N5O2

> <MOLECULAR_WEIGHT>
382.244

> <EXACT_MASS>
381.075930227

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987914402130064

> <JCHEM_AVERAGE_POLARIZABILITY>
37.093047532229406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.9606353868492268

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.731811009903389

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.797023099530248

> <JCHEM_PKA_STRONGEST_BASIC>
9.985825167461071

> <JCHEM_POLAR_SURFACE_AREA>
98.91

> <JCHEM_REFRACTIVITY>
98.648

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08142

> <SECONDARY_ACCESSION_NUMBERS>
DB05037

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AT-7519

> <SYNONYMS>
4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide

$$$$