3994
  -OEChem-11211922113D

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    0.7796   -2.2522    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7217    2.3690   -0.7041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -1.8306    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -1.5312   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3844    0.0013   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -2.1551   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    1.2199   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.9697   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    1.2565    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -1.0328   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    0.2065    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879    0.0802   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    1.3196    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    2.3278   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    3.6136    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02565

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)

> <INCHI_KEY>
MXWDSZWTBOCWBK-UHFFFAOYSA-N

> <FORMULA>
C16H25N3O3

> <MOLECULAR_WEIGHT>
307.388

> <EXACT_MASS>
307.189591681

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4402921135328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[4-(dimethylamino)phenyl]formamido}-N-hydroxyheptanamide

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.6828449383333328

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.709490700355603

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907539766732947

> <JCHEM_PKA_STRONGEST_BASIC>
3.4900240496439294

> <JCHEM_POLAR_SURFACE_AREA>
81.67

> <JCHEM_REFRACTIVITY>
87.39049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-6-sulfoquinovose

> <JCHEM_VEBER_RULE>
0

$$$$