119584
  -OEChem-10051722323D

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    0.6373   -4.4217    0.1827 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8192    2.3164    1.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    0.0934   -1.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    0.1697    0.1148 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0546    2.2473   -0.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -0.9445   -0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    2.1788   -0.4084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4637    0.9051    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    1.0325    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    2.2996   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    2.9979   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -1.0487    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -1.9520    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -2.9123   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.8112    1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    1.9617    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    1.1954    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -3.7495   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.6485    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -3.6177    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    0.3012   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    1.4092    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -0.4088   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    0.6987    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -0.2101   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -0.2772   -2.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    0.2243   -3.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    1.9203   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    1.1627    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.3138    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    0.5081    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528    1.3049    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5722    2.9701   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    2.0768   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    3.3574    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9069   -0.8177    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.9835   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -3.0221   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -1.0704    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -4.5034   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -2.5468    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    2.1216    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.1467   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.3690   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5449   -1.5981   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566   -0.8119   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11675

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC(N)=C(Cl)C=C1C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)

> <INCHI_KEY>
YPELFRMCRYSPKZ-UHFFFAOYSA-N

> <FORMULA>
C21H25ClFN3O3

> <MOLECULAR_WEIGHT>
421.9

> <EXACT_MASS>
421.1568475

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7878390205448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.748903781666667

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.76877099885697

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.464057208049905

> <JCHEM_PKA_STRONGEST_BASIC>
5.978810596487064

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
112.3429

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mosapride

> <JCHEM_VEBER_RULE>
0

$$$$