Mrv1909 02082019592D          

 26 30  0  0  0  0            999 V2000
    0.4916    0.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -0.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    0.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    0.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 16  2  0  0  0  0
 19 17  2  0  0  0  0
 17  2  1  0  0  0  0
 13  3  1  0  0  0  0
 12 21  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 10 25  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=NNC(C)=C2CCC1

> <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>
AOMMPEGZDRAGRC-UHFFFAOYSA-N

> <FORMULA>
C21H24N4O

> <MOLECULAR_WEIGHT>
348.4415

> <EXACT_MASS>
348.19501141

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00023540820387565198

> <JCHEM_AVERAGE_POLARIZABILITY>
40.9115581468933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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(10),3,8,13(17),15-hexaen-6-one

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.4211540950000003

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.276083243621077

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.98188645758778

> <JCHEM_PKA_STRONGEST_BASIC>
3.3719440578067106

> <JCHEM_POLAR_SURFACE_AREA>
64.78

> <JCHEM_REFRACTIVITY>
103.66270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AKI-001

$$$$