Mrv1909 11061921022D          

 31 34  0  0  0  0            999 V2000
    4.5700   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -1.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -1.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    2.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    2.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    1.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -0.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.4925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1429   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -1.3199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1402   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -1.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -1.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  6  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30  9  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11974

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=N1)C1=CC2=C(C)N=C(N)N=C2N([C@H]2CC[C@@H](CC2)OCCO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-

> <INCHI_KEY>
XDLYKKIQACFMJG-WKILWMFISA-N

> <FORMULA>
C22H27N5O4

> <MOLECULAR_WEIGHT>
425.4809

> <EXACT_MASS>
425.206304377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64123818640067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-(6-methoxypyridin-3-yl)-4-methyl-8-[(1r,4r)-4-(2-hydroxyethoxy)cyclohexyl]-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.3661639463333328

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.623152914306655

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.106725861621337

> <JCHEM_PKA_STRONGEST_BASIC>
3.6969911646631464

> <JCHEM_POLAR_SURFACE_AREA>
123.69

> <JCHEM_REFRACTIVITY>
117.40989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11974

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-04691502

$$$$