107751
  -OEChem-10051722323D

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    1.4443   -3.9457    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096   -0.4252   -2.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -1.7099    0.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.4312   -0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9405    1.8492    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    0.0856   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    2.3694    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -0.6218    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    3.0814   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    2.1264    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -2.8318    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5625   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    2.6076    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    3.3256    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -3.0435    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -0.3091   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -2.2682    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.1970   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -0.4280   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   -1.4410   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    0.0297    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -0.4455   -2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    1.0253   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896    0.7876   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    0.3844   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    1.8970    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.5486   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -0.8919   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.8280   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9405    4.1199   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.4244    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    3.6993    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -2.1795    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -3.2598   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6633    0.5073   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5226   -2.3971   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4859   -0.6301   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1116    1.5631   -2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11696

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)

> <INCHI_KEY>
ODUOJXZPIYUATO-UHFFFAOYSA-N

> <FORMULA>
C21H23NO4S

> <MOLECULAR_WEIGHT>
385.48

> <EXACT_MASS>
385.134779399

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.844433215874915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 2-{2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.1748387786666656

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.602205449783416

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1102756161343237

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
105.99740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl {2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate

> <JCHEM_VEBER_RULE>
0

$$$$