11245700
  -OEChem-10051720533D

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    0.6249   -1.3585   -0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    0.1860    0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -2.3009    0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646   -1.2671   -1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553   -1.3837    0.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.0370   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    0.0626   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.1335    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.1805   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.2236   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.9212    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642   -1.2628    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -0.6715    1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.1587   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    2.1137   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    0.4981   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345    1.7578    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -0.0682   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    2.5063    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    0.6870    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    1.9637    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -0.9183   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    0.1695   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.9385   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.1324    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    0.0285    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    1.0975   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    2.1449   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -1.3604   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -2.0894   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9721    3.0589    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
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  2  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB06954

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)OC1=CC=C2C=C(CC3CCCCCC3)S(=O)(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)

> <INCHI_KEY>
BIASYWBGUYOWJR-UHFFFAOYSA-N

> <FORMULA>
C16H21NO5S2

> <MOLECULAR_WEIGHT>
371.472

> <EXACT_MASS>
371.086114167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00029791312131417254

> <JCHEM_AVERAGE_POLARIZABILITY>
37.60818326856147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(cycloheptylmethyl)-1,1-dioxo-1lambda6-benzothiophen-6-yl sulfamate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.691933238

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.525780966955324

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008551336357764

> <JCHEM_POLAR_SURFACE_AREA>
103.53

> <JCHEM_REFRACTIVITY>
92.81789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$