Mrv1909 07282221392D          

 26 30  0  0  1  0            999 V2000
    0.3397   -2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -1.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -0.8206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5308   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    2.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    2.6109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
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 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16894

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C(C)=NO1)C1=C2OC[C@@H](N3C(=O)NC(C=C1)=C23)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/t15-/m1/s1

> <INCHI_KEY>
XYLPKCDRAAYATL-OAHLLOKOSA-N

> <FORMULA>
C19H16N4O3

> <MOLECULAR_WEIGHT>
348.362

> <EXACT_MASS>
348.122240391

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009169250954378204

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4439891013632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-(pyridin-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.00414366

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.637214306271733

> <JCHEM_PKA_STRONGEST_BASIC>
3.9638246816938993

> <JCHEM_POLAR_SURFACE_AREA>
80.49000000000001

> <JCHEM_REFRACTIVITY>
95.60310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16894

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
INCB-054329

$$$$