5282210
  -OEChem-11262017013D

 44 47  0     1  0  0  0  0  0999 V2000
    5.7047   -1.8610   -0.0784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    1.3090   -0.0377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    1.1578    0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    2.5328    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    0.7175    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -0.4412   -0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -0.8147   -0.1654 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    1.5269   -1.7278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496   -1.1184    0.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3177   -0.4855   -1.1897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2996   -0.0752    0.9788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1095    0.8366   -1.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2550    0.3826   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    1.2292    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026    1.8582   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -1.3766    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.4172   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.0547    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -0.4088    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    0.5311    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.7641    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.0956    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.1995    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -1.2697    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -2.0640    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069   -1.1207   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852   -0.4870    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    1.2574   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8535   -0.4311   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164    1.2001    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    1.0779    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256    1.8873    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317    2.8185   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    2.0536   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -1.2287    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -2.4162    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.3003   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.4731   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -1.6933   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.5913    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -2.5183    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -3.2671    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    2.4088   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    1.1670   -2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
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 11 27  1  0  0  0  0
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 12 15  1  0  0  0  0
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 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
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 19 21  1  0  0  0  0
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 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
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 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15959

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CN(C[C@]1([H])[C@@H]1CC[C@H]2C1)NC(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN3O3S/c17-14-4-3-11(6-15(14)24(18,22)23)16(21)19-20-7-12-9-1-2-10(5-9)13(12)8-20/h3-4,6,9-10,12-13H,1-2,5,7-8H2,(H,19,21)(H2,18,22,23)/t9-,10+,12-,13+

> <INCHI_KEY>
UHLOVGKIEARANS-NIFPGPBJSA-N

> <FORMULA>
C16H20ClN3O3S

> <MOLECULAR_WEIGHT>
369.86

> <EXACT_MASS>
369.0913904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013821487539118335

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35317500224037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]-4-chloro-3-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.1301541850000003

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.781379904398554

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.85333431139191

> <JCHEM_PKA_STRONGEST_BASIC>
1.3525853094010534

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
91.7705

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$