4883
  -OEChem-10051719333D

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   -3.3570    1.0289    0.6456 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.0534    0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    0.0373   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -1.3926    0.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4553    2.3769    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.7232    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927    3.3883    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    2.5252   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -1.2164   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.4893   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696   -1.5596    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -0.4418    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.1009   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -1.1712    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    0.6756   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    0.8902    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    0.1007   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    0.1936   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -1.5619    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    2.5811   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.9387    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.7646    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -1.0610    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0507   -2.1536    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7976    1.4369   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -0.0751    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01297

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)

> <INCHI_KEY>
DURULFYMVIFBIR-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O3

> <MOLECULAR_WEIGHT>
266.3361

> <EXACT_MASS>
266.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476130570602

> <JCHEM_AVERAGE_POLARIZABILITY>
30.387856553627095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.8319295400000002

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.033985011099052

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.034330679456998

> <JCHEM_PKA_STRONGEST_BASIC>
9.666164439953146

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
75.23850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$