9822610
  -OEChem-10051721223D

 52 55  0     0  0  0  0  0  0999 V2000
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    3.5636    2.8248   -1.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -2.5136    0.6033 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.7917   -1.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -2.3600   -0.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1098   -4.4121   -0.5529 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    1.3204    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    0.8313   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    2.5961   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -1.1867    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -0.4688   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    0.6407    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -0.6561    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    3.6149    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.0026   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -3.1441    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    1.6909    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    1.3211   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    0.7154    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.0242   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.6300    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -3.0986   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -4.5036   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -5.0871   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    3.8804   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    2.6057    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    1.3352   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.8721   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    1.0269    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -1.2840    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1544   -5.0854    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08519

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQQAPOSROFWHIB-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$