135399748
  -OEChem-02072018273D

 52 57  0     1  0  0  0  0  0999 V2000
    6.0430    1.2260    0.5446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -3.7779   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    3.7087   -1.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    0.7599    0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -3.0147   -0.4248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -1.5335   -0.8750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.9683    1.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    2.6555    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    1.5767   -0.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9386    3.3688   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    3.7101    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    2.2573   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    4.3417   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    3.9063   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -0.4781    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -0.7155    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -1.5018    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -1.9880   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -2.8601   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.3194    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.2704    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -2.2719   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755   -0.0087    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -1.2788   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -1.3054   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -0.9542    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414   -1.3742   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -0.6500    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200   -1.0684   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -0.7126    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    2.2221    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    0.9920   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    3.2712    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    4.4902    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    4.1939    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    2.6765   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    2.1155   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    1.7915   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    4.9727   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    4.2560   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    5.4186   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428    3.4137   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.2642    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    1.2793    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -3.9243   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -3.2637   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3473   -1.5087   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06852

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MOVBBVMDHIRCTG-LJQANCHMSA-N/SDF?record_type=3d

> <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

$$$$