Mrv1909 07152217462D          

 33 36  0  0  0  0            999 V2000
   -4.2163   -1.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    0.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    0.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.9183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -0.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -2.7645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -2.7645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 25 19  2  0  0  0  0
 26 25  1  0  0  0  0
 16 26  2  0  0  0  0
 27 15  1  0  0  0  0
 28 27  2  0  0  0  0
  6 28  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 31  5  1  0  0  0  0
  2 31  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  1  33
M  SDI   1  4    3.5250   -3.1770    3.5250   -2.3520
M  SDI   1  4    4.3500   -2.3520    4.3500   -3.1770
M  SMT   1 2
M  END
> <DATABASE_ID>
DBSALT003217

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.NC1(CCC1)C1=CC=C(C=C1)C1=C(C=C2C3=NNC(=O)N3C=CC2=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N5O.2ClH/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31;;/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31);2*1H

> <INCHI_KEY>
HWUHTJIKQZZBRA-UHFFFAOYSA-N

> <FORMULA>
C25H24Cl3N5O

> <MOLECULAR_WEIGHT>
516.85

> <EXACT_MASS>
515.1046435

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
3.67

> <ALOGPS_LOGS>
-5.26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-one

> <DRUGBANK_ID>
DBSALT003217

> <NAME>
MK-2206 dihydrochloride

> <DRUG_DRUGBANK_ID>
DB16828

> <DRUG_NAME>
MK-2206

> <CAS_NUMBER>
1032350-13-2

> <UNII>
Q34I3E28IO

$$$$