A91
  Mrv0541 02241213212D          

 24 26  0  0  0  0            999 V2000
   -0.4219    3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    2.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    2.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.1194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -1.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -2.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  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
 13 14  2  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07324

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=NC(N)=N1)C#CC1=C(CNN2C=COC2=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)

> <INCHI_KEY>
ZUJWSOPIDUWELP-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O2

> <MOLECULAR_WEIGHT>
321.3333

> <EXACT_MASS>
321.122574749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.011048439357790716

> <JCHEM_AVERAGE_POLARIZABILITY>
33.498952233696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[({2-[2-(2-amino-6-methylpyrimidin-4-yl)ethynyl]phenyl}methyl)amino]-2,3-dihydro-1,3-oxazol-2-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.2157318063333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.60790067775776

> <JCHEM_PKA_STRONGEST_BASIC>
4.072855272380798

> <JCHEM_POLAR_SURFACE_AREA>
93.36999999999999

> <JCHEM_REFRACTIVITY>
95.18580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07324

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE

$$$$