24905153
  -OEChem-10051721133D

 43 46  0     0  0  0  0  0  0999 V2000
   -3.7540    0.7953   -2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    0.6682    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    0.6375    0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.1481    0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -1.4979    0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -3.3302   -0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -2.9926   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    1.4704    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    1.6008   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    2.9748    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    3.0942   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -0.7167    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -1.1220    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.0718    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    0.2249    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -2.4832   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -2.7926   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935    0.4379   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    0.1610    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    0.5870   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    0.3104    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658    0.5232    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -0.3602   -2.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    0.5899    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064    1.2208    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    1.4349   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    1.0212   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    3.5403    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    3.2578   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    3.3060   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    3.7867   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -3.4983   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.4898   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -0.0050    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -2.3861    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -3.9889   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.2493    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -0.0303   -3.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -0.9319   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -0.9915   -2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189    0.7263    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    1.3995    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -0.3982    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
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 11 31  1  0  0  0  0
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 21 37  1  0  0  0  0
 23 38  1  0  0  0  0
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 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08053

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=NN(C2CCC2)C2=NC=NC(N)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)

> <INCHI_KEY>
ITOYZJGFTNTKKR-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2

> <MOLECULAR_WEIGHT>
325.3651

> <EXACT_MASS>
325.153874877

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005308067550323657

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0278396471264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.2573333829999993

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.6615958709031

> <JCHEM_PKA_STRONGEST_BASIC>
3.726172204111365

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
102.42269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$