1198
  Mrv0541 02231215192D          

 27 30  0  0  1  0            999 V2000
    7.6412   -1.8754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -3.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    2.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -2.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
 10 21  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01198

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3

> <INCHI_KEY>
GBBSUAFBMRNDJC-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN6O3

> <MOLECULAR_WEIGHT>
388.808

> <EXACT_MASS>
388.105066147

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3275891614259299

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22177037333028

> <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 4-methylpiperazine-1-carboxylate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.5173320772251374

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.03671229818132

> <JCHEM_PKA_STRONGEST_BASIC>
6.8555308194673055

> <JCHEM_POLAR_SURFACE_AREA>
91.76000000000002

> <JCHEM_REFRACTIVITY>
95.8855

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01198

> <SECONDARY_ACCESSION_NUMBERS>
APRD00356

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Zopiclone

> <SYNONYMS>
(+-)-zopiclone; (±)-zopiclone; 6-(5-Chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl-1-piperazinecarboxylate; Zopiclona; Zopiclone; Zopiclonum

> <PRODUCTS>
Act Zopiclone; Ag-zopiclone; Apo-zopiclone; Ava-zopiclone; Bio-zopiclone; Dom-zopiclone; Imovane; Ipg-zopiclone; Jamp-zopiclone; Jamp-zopiclone Tablets; M-zopiclone; Mar-zopiclone; Mint-zopiclone; Mylan-zopiclone; Novo-zopiclone; Nra-zopiclone; Ntp-zopiclone; Nu-zopiclone; Nu-zopiclone Tablets - 7.5mg; PHL-zopiclone; PMS-zopiclone; Pro-zopiclone; Q-zopiclone; Riva-zopiclone; Sandoz Zopiclone; Sandoz Zopiclone Tablet; Septa-zopiclone; Si-zopiclone; Taro-zopiclone; Teva-zopiclone; Zoclone; Zopiclone; Zopiclone Tablets; Zopiclone-7.5 - Tab 7.5mg

> <INTERNATIONAL_BRANDS>
Amoban; Zimovane

$$$$