P5C
  Mrv0541 02241214022D          

 27 29  0  0  0  0            999 V2000
   -1.2917   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -2.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -3.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -3.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -1.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    0.6885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    1.1010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5772    1.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2917    2.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 27  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08361

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CCCC[C@@]1([H])NC1=NC(NC2=CC=CC(C)=C2)=C(C=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1

> <INCHI_KEY>
NZNTWOVDIXCHHS-LSDHHAIUSA-N

> <FORMULA>
C18H24N6O

> <MOLECULAR_WEIGHT>
340.4228

> <EXACT_MASS>
340.20115942

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0010247114772464

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43128358838387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.517229722333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.209317919747622

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.318299742423438

> <JCHEM_PKA_STRONGEST_BASIC>
9.912919499883186

> <JCHEM_POLAR_SURFACE_AREA>
118.95

> <JCHEM_REFRACTIVITY>
99.8146

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08361

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide

$$$$