3407
  -OEChem-01081909233D

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   -0.3151    0.6098   -1.5990 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7690    0.5955    0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1867    1.9701   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    2.6331   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    0.0068   -2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    1.9166    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    3.9475   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    2.5211    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    4.5518    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.8387    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -0.2490    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -1.6014    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -2.6486    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -1.7646   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -3.9178    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -3.0339   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -4.1105   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5817    2.5331   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1006    0.0753   -3.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -1.0601   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    2.0447    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08968

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC(=O)N1CCOCC1)CC1=C(Cl)C=CC=C1NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)

> <INCHI_KEY>
KSNNEUZOAFRTDS-UHFFFAOYSA-N

> <FORMULA>
C21H24ClN3O3

> <MOLECULAR_WEIGHT>
401.887

> <EXACT_MASS>
401.150619356

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.157548918571436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-chloro-2-({methyl[2-(morpholin-4-yl)-2-oxoethyl]amino}methyl)phenyl]benzamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.510464439333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.4929806142564

> <JCHEM_PKA_STRONGEST_BASIC>
5.545110024892041

> <JCHEM_POLAR_SURFACE_AREA>
61.88000000000001

> <JCHEM_REFRACTIVITY>
111.7137

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fominoben

> <JCHEM_VEBER_RULE>
0

$$$$