31477
  -OEChem-10051719323D

 49 49  0     1  0  0  0  0  0999 V2000
    1.5132    1.6389   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191    2.2760   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    0.2033   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -1.8844    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -1.1507    0.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    1.2944    0.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8846   -0.0853    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -2.4454    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    1.6299    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    1.2768   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.6637   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    0.3023   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    1.1706    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    0.5558   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -2.4497   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -3.5393    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    1.5321    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    0.3952   -2.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -0.3572   -2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.4506    2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.0935    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -1.3842    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    1.3624    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -0.0439   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -0.2478   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494   -2.6556    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    2.6360    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    0.9017    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.1571    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    2.0400    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -3.4738   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -2.0585   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -1.8821   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -3.5490    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.5264    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -3.3998    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.5366   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    1.0710   -3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.6418   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -1.4131   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121   -0.3050   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.1308   -3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    2.0746   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    1.9299    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.5207    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    2.1294    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984   -0.6727    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -2.3943    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9093   -1.3269   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 43  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  6  7  1  0  0  0  0
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 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01214

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3

> <INCHI_KEY>
BQIPXWYNLPYNHW-UHFFFAOYSA-N

> <FORMULA>
C17H27NO4

> <MOLECULAR_WEIGHT>
309.4006

> <EXACT_MASS>
309.194008357

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476432725362

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84650508167989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenyl acetate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.741744315000001

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087952066865654

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166510571989

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
86.6315

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$