Mrv1652306031609482D          

 28 31  0  0  0  0            999 V2000
    0.4161    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.8200    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
    0.1190    5.3289    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
    0.3739    4.5442    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
   -0.4009    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.0750    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
   -1.7986    3.7311    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
    0.2122    2.8819    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
    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
    0.8838    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
    0.0407    0.9709    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  1  1  0  0  0  0
 22  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  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>
CHEM045899

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCN(CC1)C(=O)OC1C2=C(N=CC=N2)C(=O)N1(=O)C1=NC=C(Cl)C=C1

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

> <INCHI_KEY>
DBSAMPORSYCNLC-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN6O4

> <MOLECULAR_WEIGHT>
404.81

> <EXACT_MASS>
404.0999808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54406021365677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-3.4853560282935625

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1726051073029495

> <JCHEM_PKA_STRONGEST_BASIC>
6.135870239428787

> <JCHEM_POLAR_SURFACE_AREA>
115.39999999999999

> <JCHEM_REFRACTIVITY>
97.32839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(5-chloropyridin-2-yl)-6,7-dioxo-5H-6lambda5-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zopiclone, N oxide

> <CAS>
43200-96-0

$$$$