24941243
  -OEChem-10051721133D

 55 58  0     0  0  0  0  0  0999 V2000
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    2.6425   -1.4616   -0.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397    1.5321    1.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4280    1.7205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -1.0198    0.2967 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -1.2576    0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    0.6386   -0.8948 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550    0.1020   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -0.8934   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    0.5399    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242    0.7560    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    0.0375    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -0.8099   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -1.2959   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -0.7528   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570    0.7472   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -2.8720    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.5407    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.4252   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.5217   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -1.4381    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    0.8315    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074    1.3063    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322   -0.9634    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751    0.4088    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    1.0851   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    3.4972    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892   -2.2223    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8325    1.0428   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.3352    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9911   -1.1233   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -2.0170   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9635    2.1623    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -3.4024   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -2.9532    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -3.4036    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    1.0658   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529    1.4198    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863   -0.2596   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.8289   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -1.9569    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -2.5093    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    1.5048    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    2.0179   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08042

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(NC2=NC(=CC=N2)N(C)C2=CC3=C(C=C2)C(C)=NN3)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)

> <INCHI_KEY>
FLXGQDHYCWXTAI-UHFFFAOYSA-N

> <FORMULA>
C22H24N6O3

> <MOLECULAR_WEIGHT>
420.4644

> <EXACT_MASS>
420.190988664

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02470060585062009

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7785503745513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.4079248686666657

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71466180635452

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.574398874795307

> <JCHEM_PKA_STRONGEST_BASIC>
4.413217765053165

> <JCHEM_POLAR_SURFACE_AREA>
97.42000000000002

> <JCHEM_REFRACTIVITY>
118.84710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$