121891
  -OEChem-10051719333D

 48 50  0     1  0  0  0  0  0999 V2000
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    1.7340    1.8697   -1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9440    0.8427   -0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    0.0177   -0.9692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9972   -1.1533   -0.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0381    1.2247   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -0.5912    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132    0.1190    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -2.4625   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.2163    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -2.2977    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    1.7632    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.2044    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    0.7907    0.4584 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3525    0.2076    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    2.0172   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -0.6281    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -1.9873    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939   -0.0187    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.7587   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -0.7900   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -2.1601   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088   -0.0645   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.3245   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.3876   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9513    0.0451   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8979   -0.4244    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6666    1.0468    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9159   -3.8253   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179   -0.3240   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479   -2.7606   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 45  1  0  0  0  0
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 23 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01252

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1

> <INCHI_KEY>
WPGGHFDDFPHPOB-BBWFWOEESA-N

> <FORMULA>
C19H25NO3

> <MOLECULAR_WEIGHT>
315.413

> <EXACT_MASS>
315.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.97813819645776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-[(3aR,7aS)-octahydro-1H-isoindol-2-yl]-2-benzyl-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.924440013000001

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.621888115812319

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8330006224352408

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
88.30710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitiglinide

> <JCHEM_VEBER_RULE>
0

$$$$