Mrv0541 02231218032D          

 22 24  0  0  0  0            999 V2000
    4.6910    4.6811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    3.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04970

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CN(CCCCN2CCN(CC2)C2=NC=CC=N2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2

> <INCHI_KEY>
AHCPKWJUALHOPH-UHFFFAOYSA-N

> <FORMULA>
C15H21ClN6

> <MOLECULAR_WEIGHT>
320.82

> <EXACT_MASS>
320.151622409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8472664832218975

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99238304309558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(4-chloro-1H-pyrazol-1-yl)butyl]piperazin-1-yl}pyrimidine

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.0946329323333335

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.743687133469419

> <JCHEM_POLAR_SURFACE_AREA>
50.08

> <JCHEM_REFRACTIVITY>
100.45419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04970

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lesopitron

> <SYNONYMS>
2-(4-(4-(4-Chloropyrazol-1-yl)butyl)-1-piperazinyl)pyrimidine; Lesopitron

$$$$