CKE
  Mrv0541 02241213302D          

 31 35  0  0  0  0            999 V2000
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   -0.0960   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    3.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -3.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    4.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -0.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -1.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -1.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    2.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    3.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -2.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6 24  1  0  0  0  0
  6 22  2  0  0  0  0
  8  7  1  0  0  0  0
  9 24  1  0  0  0  0
 11 30  1  0  0  0  0
 12 25  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
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 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 26 25  1  0  0  0  0
 27 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28 27  1  0  0  0  0
 29 11  1  0  0  0  0
 29 28  1  0  0  0  0
 30 10  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07563

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=CC=C(CC2=CC3=CN=C(CN)N=C3N2C2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3

> <INCHI_KEY>
GCJSOJRPNOWSEH-UHFFFAOYSA-N

> <FORMULA>
C25H34N6

> <MOLECULAR_WEIGHT>
418.5777

> <EXACT_MASS>
418.284495118

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.628292555628991

> <JCHEM_AVERAGE_POLARIZABILITY>
49.33008905244151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.8870445240000007

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.076947127757462

> <JCHEM_POLAR_SURFACE_AREA>
63.21000000000001

> <JCHEM_REFRACTIVITY>
127.90379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07563

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine

$$$$