SAV
  Mrv0541 02241214092D          

 30 33  0  0  0  0            999 V2000
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    0.0307    2.1398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    3.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -0.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    4.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    2.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -3.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7 26  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08519

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NC2=NC=CC(NC3=CC=C4C(C)=NNC4=C3)=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)

> <INCHI_KEY>
SQQAPOSROFWHIB-UHFFFAOYSA-N

> <FORMULA>
C21H22N6O3

> <MOLECULAR_WEIGHT>
406.4378

> <EXACT_MASS>
406.1753386

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.030246566068747063

> <JCHEM_AVERAGE_POLARIZABILITY>
42.223580246564765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(3-methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.1842488029999996

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.72998448801946

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.587579289545229

> <JCHEM_PKA_STRONGEST_BASIC>
4.5022911398113905

> <JCHEM_POLAR_SURFACE_AREA>
106.21000000000001

> <JCHEM_REFRACTIVITY>
113.9504

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08519

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

$$$$