12818200
  -OEChem-10051721593D

 51 53  0     1  0  0  0  0  0999 V2000
    2.8610    2.0507   -0.1030 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    1.9737    1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    0.9916   -1.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    2.4476   -1.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.8671    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    1.0976    0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    1.7450    0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -0.2022    0.4830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8768   -1.1240   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -0.9315   -0.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5292    1.1224    0.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1919    0.6124   -0.4113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6312   -0.8883    1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -1.3822    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916    0.0129    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -0.6344   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -2.5871   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    1.2512   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    0.4331    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -0.4025   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0321    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -1.6783   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -1.2439    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678   -2.0991    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -3.4636    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -1.4697   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    1.7072   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.9135   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235   -1.7264    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -0.2020    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -0.9695    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -2.4723    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125   -0.9369    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9836    0.6438    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    0.4996   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -1.2242   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    0.4135   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.7541   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -3.1973   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -2.6486   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -3.0737    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    1.3145    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    2.2086    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    1.9738    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -0.0950   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750    0.6792    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -2.3366   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -1.5616    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059   -3.4781    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -4.1778    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -3.7983   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 43  1  0  0  0  0
  3 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7 18  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
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 13 29  1  0  0  0  0
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 17 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 25 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08962

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m1/s1

> <INCHI_KEY>
RMTYNAPTNBJHQI-LLDVTBCESA-N

> <FORMULA>
C18H26N2O4S

> <MOLECULAR_WEIGHT>
366.48

> <EXACT_MASS>
366.161328499

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.550506349192034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]-1-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.4825218886666662

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.181146001390353

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.318726562396377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1897936587010864

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
94.7339

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]-1-(4-methylbenzenesulfonyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$