WAI
  Mrv0541 02231217162D          

 30 33  0  0  0  0            999 V2000
   -1.4300   -0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    2.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    5.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    4.5638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -3.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -3.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -4.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -4.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03916

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Cl)C=C(NC2=NC(=CC=N2)C2=CC(=NC=C2)N2CCN(CCN)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)

> <INCHI_KEY>
RHOOHUMOHVIXEF-UHFFFAOYSA-N

> <FORMULA>
C22H26ClN7

> <MOLECULAR_WEIGHT>
423.942

> <EXACT_MASS>
423.193821574

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0113784428255164

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70643184138056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.853953738666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.290259173689154

> <JCHEM_PKA_STRONGEST_BASIC>
9.37296323503994

> <JCHEM_POLAR_SURFACE_AREA>
83.2

> <JCHEM_REFRACTIVITY>
122.34979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03916

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine

$$$$