44556193
  -OEChem-10051722593D

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    6.2206   -1.3569    1.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -0.0600   -0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -1.8688   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463    0.2648   -0.3872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -1.4042    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1227   -1.3469    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -0.3542   -0.6886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4335   -0.7918   -2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -1.0901   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    1.1803   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -0.3345   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    0.9975    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.7796   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    1.9250    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.1396    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    1.4797    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.2917    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    0.3216    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.7068    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -0.6229    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    1.1214   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929    0.3828   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   -2.3877    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9622   -1.7572   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5024   -0.9112   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -1.8909    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9058    0.6828   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3508    0.0792   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB13102

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](C1CC1)N1CC2=CC(=CC(Cl)=C2C1=O)C1=CC(=NO1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3/t10-/m0/s1

> <INCHI_KEY>
MCPBSUCAISQZQK-JTQLQIEISA-N

> <FORMULA>
C19H20ClN3O3

> <MOLECULAR_WEIGHT>
373.84

> <EXACT_MASS>
373.1193192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96172052395916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N,N-dimethyl-1,2-oxazole-3-carboxamide

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.439277154

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.259744472073567

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4748781279555354

> <JCHEM_POLAR_SURFACE_AREA>
66.65

> <JCHEM_REFRACTIVITY>
99.60549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl}-N,N-dimethyl-1,2-oxazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$