59768
  -OEChem-10051719093D

 46 46  0     1  0  0  0  0  0999 V2000
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    5.9798   -0.5026   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    1.5561    0.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.7868    0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4163    0.5051   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    2.7543   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -1.3426    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087    3.9644    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    2.5956   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -1.2922   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -1.1629   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.5334   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.6300    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -1.0749   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.7507    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -1.1956   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.2637    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    0.3981    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201    1.9703    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -0.6192    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498    0.8305   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    0.2792   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1161    1.7669    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.6099    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3544    3.8605    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    3.5225   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5432    2.3677   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.4686   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.8691    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -1.9597   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -1.8065    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.8088   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.5556    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.9634   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -2.0454    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -1.0233   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3715    1.8024   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088    1.3543    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
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 21 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00187

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3

> <INCHI_KEY>
AQNDDEOPVVGCPG-UHFFFAOYSA-N

> <FORMULA>
C16H25NO4

> <MOLECULAR_WEIGHT>
295.374

> <EXACT_MASS>
295.178358293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476437466292

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67622024849654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.8224301829999994

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863226

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708492

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
81.0532

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$