SX7
  Mrv0541 02241214112D          

 28 31  0  0  0  0            999 V2000
    0.7036    1.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    1.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -2.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -2.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    1.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08583

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1N=CC=C1C1=CNC2=NC=C(C=C12)C1=CC(C(=O)N(C)C)=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)

> <INCHI_KEY>
INAGORZAOFUKOZ-UHFFFAOYSA-N

> <FORMULA>
C21H22N6O

> <MOLECULAR_WEIGHT>
374.439

> <EXACT_MASS>
374.185509356

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00014080044624216188

> <JCHEM_AVERAGE_POLARIZABILITY>
40.75575230811286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.3399837686666665

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.68273759501569

> <JCHEM_PKA_STRONGEST_BASIC>
3.0826746231515734

> <JCHEM_POLAR_SURFACE_AREA>
92.83

> <JCHEM_REFRACTIVITY>
122.31429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08583

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

$$$$