5289159
  -OEChem-10051720413D

 42 43  0     0  0  0  0  0  0999 V2000
   -5.5182   -0.0126   -0.2168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    1.2404   -0.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.2790   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    0.0081   -0.3628 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0768   -0.0045    1.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    0.0237   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.0291    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -1.1726   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.1755   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    0.0191    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -1.2178    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039    1.1910    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -0.0209    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -2.4370   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    2.4564   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    1.2221    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -1.1937    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895   -0.0002    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    1.2125    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.2033    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332   -0.0361    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    0.8833   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -0.8281   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.8948    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -0.8249    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -2.1683    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379    2.1300    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -3.3042   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -2.4793    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -2.5806   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    3.3095   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    2.6104   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    2.5152    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6300    2.1613    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -2.1592    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363    0.8361    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904   -0.0320    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164   -0.9244    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    0.8563    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5060   -0.8655    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
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  9 15  1  0  0  0  0
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 10 17  1  0  0  0  0
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 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB04763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(C)=[N+](CCC2=CC=C(C=C2)S(N)(=O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1

> <INCHI_KEY>
UXBCHTZINZNVRG-UHFFFAOYSA-N

> <FORMULA>
C16H21N2O2S

> <MOLECULAR_WEIGHT>
305.415

> <EXACT_MASS>
305.132373616

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995041771640448

> <JCHEM_AVERAGE_POLARIZABILITY>
34.140421276132145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.7241665554717445

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.30445808842148

> <JCHEM_POLAR_SURFACE_AREA>
64.03999999999999

> <JCHEM_REFRACTIVITY>
86.3052

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$