Mrv0541 07091309062D          

 28 31  0  0  0  0            999 V2000
   -0.0286    6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    6.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  2  0  0  0  0
 19 13  1  0  0  0  0
 20  5  2  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  2  0  0  0  0
 22  6  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 15  2  0  0  0  0
 26 17  2  0  0  0  0
 27 24  2  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00135

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3

> <INCHI_KEY>
IPTIKKTXLHVRKN-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN6O4

> <MOLECULAR_WEIGHT>
404.808

> <EXACT_MASS>
404.099980769

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.08995832896146846

> <JCHEM_AVERAGE_POLARIZABILITY>
38.64596806369818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 1-methyl-1-oxo-1lambda5-piperazine-4-carboxylate

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.31783215033333345

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.359588617403386

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.004767626705805

> <JCHEM_PKA_STRONGEST_BASIC>
2.6809846402094912

> <JCHEM_POLAR_SURFACE_AREA>
115.39999999999999

> <JCHEM_REFRACTIVITY>
97.93039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00135

> <NAME>
Zopiclone N-oxide

> <UNII>
0XXQ8C2EK4

$$$$