Mrv1909 05082120172D          

 26 29  0  0  0  0            999 V2000
   -3.2169   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -2.7571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -0.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    0.9658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    0.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    1.1267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    1.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    2.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -2.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
  8 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05721

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC1=NC(=NO1)C1=C2CN(C)C(=O)C3=C(C=CC=C3Cl)N2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN6O2/c1-22(2)8-13-20-16(21-26-13)15-12-7-23(3)17(25)14-10(18)5-4-6-11(14)24(12)9-19-15/h4-6,9H,7-8H2,1-3H3

> <INCHI_KEY>
JCYLWUVDHLVGER-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN6O2

> <MOLECULAR_WEIGHT>
372.81

> <EXACT_MASS>
372.1101515

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.39081346604669853

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03764611322566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-chloro-5-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}-8-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaen-9-one

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.7820789293333341

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.806860246354232

> <JCHEM_POLAR_SURFACE_AREA>
80.29

> <JCHEM_REFRACTIVITY>
119.63999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoquinone cation mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05721

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
EVT 201

$$$$