Mrv1909 02072023272D          

 30 35  0  0  0  0            999 V2000
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    0.1572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    0.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2715    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4251    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
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  7 12  1  0  0  0  0
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  3 13  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 26  1  0  0  0  0
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  4 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06852

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(NC(=O)C(C3=NC4=CC=CC=C4N3)=C2N[C@@H]2CN3CCC2CC3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1

> <INCHI_KEY>
MOVBBVMDHIRCTG-LJQANCHMSA-N

> <FORMULA>
C23H22ClN5O

> <MOLECULAR_WEIGHT>
419.907

> <EXACT_MASS>
419.151288058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6520955680140733

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27208958819203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino}-3-(1H-1,3-benzodiazol-2-yl)-6-chloro-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.621275307690171

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.7494131756767

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.950779681293688

> <JCHEM_PKA_STRONGEST_BASIC>
7.483920378355318

> <JCHEM_POLAR_SURFACE_AREA>
73.05

> <JCHEM_REFRACTIVITY>
119.2185

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threoninol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06852

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CHIR-124

$$$$