962
  Mrv0541 02231215082D          

 23 25  0  0  0  0            999 V2000
    3.0791    3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -3.3850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5 14  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  3  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00962

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3

> <INCHI_KEY>
HUNXMJYCHXQEGX-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O

> <MOLECULAR_WEIGHT>
305.3339

> <EXACT_MASS>
305.127660127

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9181007850572921e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
32.09355292501694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}phenyl)-N-ethylacetamide

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.5348796856666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.2828863017931176

> <JCHEM_POLAR_SURFACE_AREA>
74.28999999999999

> <JCHEM_REFRACTIVITY>
97.23639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00962

> <SECONDARY_ACCESSION_NUMBERS>
APRD00411

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
Zaleplon

> <SYNONYMS>
3'-(3-Cyanopyrazolo(1,5-a)pyrimidin-7-yl)-N-ethylacetanilide; Zaleplon

> <PRODUCTS>
Sonata; Starnoc; Zaleplon

$$$$