673481
  -OEChem-10051721013D

 34 36  0     0  0  0  0  0  0999 V2000
    0.2153    1.7065   -0.1046 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    2.0926   -0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.9163   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -0.0981   -0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -2.8788    1.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.2587   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -0.7099    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    0.6597    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.8744   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -0.1706    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -0.8402    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    0.1316   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    1.2048    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    1.4794    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    2.1798    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    0.0859   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.8168   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -2.2426   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392    0.0881   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.9254    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -1.5478    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369    0.7403    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    1.3576    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -1.2288    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683   -1.6940   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -0.3198    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    0.3024   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    2.1336    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235    1.3107    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    2.6085   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    3.0055    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -1.0723   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -2.3700    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -3.8814    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 30  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07398

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=C(NC(=O)C2CC2)SC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)

> <INCHI_KEY>
VATFNEMGBRWLHI-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O2S

> <MOLECULAR_WEIGHT>
264.343

> <EXACT_MASS>
264.093248456

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00015748280071354069

> <JCHEM_AVERAGE_POLARIZABILITY>
28.203607218716606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopropaneamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
3.0225242509999997

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.613660673986368

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802742115142049

> <JCHEM_PKA_STRONGEST_BASIC>
-1.069143760285404

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
71.0846

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$