Mrv0541 05041404242D          

 32 35  0  0  1  0            999 V2000
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  3  0  0  0  0
  9  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  1  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
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 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
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 24 14  1  0  0  0  0
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 26 17  2  0  0  0  0
 27 19  2  0  0  0  0
 28  4  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 15  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 13 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12745

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COC2=C3N(CC)C(=NC3=C(N=C2)C#CC(C)(C)O)C2=NON=C2N)CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1

> <INCHI_KEY>
KGPGFQWBCSZGEL-ZDUSSCGKSA-N

> <FORMULA>
C21H27N7O3

> <MOLECULAR_WEIGHT>
425.4842

> <EXACT_MASS>
425.217537765

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005388127696668

> <JCHEM_AVERAGE_POLARIZABILITY>
46.035098840828454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-piperidin-3-yl]methoxy}-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.165053668

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.87116734605509

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.267495677216424

> <JCHEM_PKA_STRONGEST_BASIC>
10.065228989013068

> <JCHEM_POLAR_SURFACE_AREA>
137.14

> <JCHEM_REFRACTIVITY>
125.04260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12745

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-690693

$$$$