Mrv0541 02231218002D          

 29 32  0  0  1  0            999 V2000
    9.6032   -1.0784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -2.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909   -1.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -1.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763   -0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053   -0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904   -0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04903

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCC(=O)CC1N(C(=O)C2=CC=CC=C12)C1=NC2=C(C=CC(Cl)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3

> <INCHI_KEY>
HIUPRQPBWVEQJJ-UHFFFAOYSA-N

> <FORMULA>
C23H22ClN3O2

> <MOLECULAR_WEIGHT>
407.893

> <EXACT_MASS>
407.14005467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.673844989349754e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.42398798334909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-2,3-dihydro-1H-isoindol-1-one

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.345171068333334

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33030291756024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5911594516474015

> <JCHEM_POLAR_SURFACE_AREA>
63.160000000000004

> <JCHEM_REFRACTIVITY>
115.16160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04903

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pagoclone

> <SYNONYMS>
Pagoclone

$$$$