9885841
  -OEChem-05082116173D

 43 46  0     0  0  0  0  0  0999 V2000
   -4.9282   -2.5902    0.2870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -2.2023   -1.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.5503   -0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    1.3310   -0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.5777   -0.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    2.7653   -0.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.0476   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -1.5226    0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    2.2418   -0.7273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    0.6107    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   -0.8133    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334    0.8321    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    1.5120   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -0.5092    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -1.4987   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    2.6333   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.7164    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    1.2885   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   -2.4837   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -0.9381    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    1.2695    1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -0.0584    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    0.2659   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818   -0.6706   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -0.7236    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -2.4761    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.2104    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -0.9598    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    3.4424   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    2.7548    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -3.2386   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -1.9096   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -2.9847   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    1.9574    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2917   -0.3909    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -1.2922   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294   -0.1164   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.0964    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385   -0.0823    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489   -1.3801    2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -3.1047   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -3.1524    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189   -1.9739    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JCYLWUVDHLVGER-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$