Mrv1652310211603122D          

 30 34  0  0  0  0            999 V2000
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   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0230   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6881   -2.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -4.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -5.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -5.0695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
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 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 14 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12910

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12910

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Emicerfont

> <SYNONYMS>
Emicerfont

$$$$