2905
  -OEChem-10051719273D

 46 47  0     1  0  0  0  0  0999 V2000
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   -1.5573   -0.0964   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.9251    1.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    0.0767   -0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -1.2738    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.2262   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -2.7162   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -2.5798   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -3.5319   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.2441   -0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2974    1.1881   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.4793    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    1.7688   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    1.8567    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -0.2432    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    3.0794   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    3.1673    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    3.7785    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    0.2245   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687    0.5431   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804   -1.3180    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -0.4204   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -1.1360   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -2.8505   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -3.0616    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -2.9387   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.5013    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -3.9034    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -4.4043   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -0.3942   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -1.7025    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.2412   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    1.4101    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409   -1.3028    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.3552    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    3.5565   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    3.7108    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    4.7988    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -0.3286   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197    1.2767   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2575    0.4899   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041    1.5941   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -0.0448   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298   -1.4540    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -2.0157   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -1.6112    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
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  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
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  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
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 21 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00979

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3

> <INCHI_KEY>
SKYSRIRYMSLOIN-UHFFFAOYSA-N

> <FORMULA>
C17H25NO3

> <MOLECULAR_WEIGHT>
291.3853

> <EXACT_MASS>
291.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9632146920028007

> <JCHEM_AVERAGE_POLARIZABILITY>
32.514533897204444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.316218385666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186929918180125

> <JCHEM_PKA_STRONGEST_BASIC>
8.418048758319856

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
82.8058

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$