83H
  Mrv0541 02241213192D          

 26 30  0  0  0  0            999 V2000
    0.0251    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    0.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.7577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    0.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07266

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(=O)C(C)(C)C2=CC3=C(C=C12)C1=C(N3)C2=C(CCC1)C(C)=NN2

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)

> <INCHI_KEY>
InChIKey=AOMMPEGZDRAGRC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.911558146922786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
348.19501141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.4211540950000003

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
348.4415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.28393529544355

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.981886457587215

> <JCHEM_PKA_STRONGEST_BASIC>
2.8719441021559597

> <JCHEM_POLAR_SURFACE_AREA>
64.78

> <JCHEM_REFRACTIVITY>
103.66270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one

$$$$