11223423
  -OEChem-10051722553D

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    1.6260   -2.1403    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    0.7610    0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -0.1471    0.0558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764    2.8710    0.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9151    1.4095    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1466   -1.6501    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    0.5721    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -2.9521    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -3.1419    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.7419   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0235    0.6492    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -2.3582    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2230    2.0206   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.6732    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730    2.1419    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    0.9754   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -4.5332    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    0.6711   -2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    0.8828    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    1.0459   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690    1.3332    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.1663   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    1.2013    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    2.2904   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    1.7224    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -3.8285    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9321    0.2345    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0355   -0.0679   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    0.5237    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -3.4240    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8810    1.1036   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -4.5291    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -5.0787    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -5.0657   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9004    0.8659   -3.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -0.3253   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1288    1.5207    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12910

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(N2CCC3=C2N=C(C)C=C3N2C=CC(=N2)N2CCNC2=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)

> <INCHI_KEY>
JFHJGXQFESYQGY-UHFFFAOYSA-N

> <FORMULA>
C22H24N6O2

> <MOLECULAR_WEIGHT>
404.474

> <EXACT_MASS>
404.196074037

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85184315781792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1-[1-(4-methoxy-2-methylphenyl)-6-methyl-1H,2H,3H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-3-yl}imidazolidin-2-one

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.041299620000001

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.53884984994032

> <JCHEM_PKA_STRONGEST_BASIC>
9.340556181773986

> <JCHEM_POLAR_SURFACE_AREA>
75.52000000000001

> <JCHEM_REFRACTIVITY>
115.26150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2H,3H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl}imidazolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$