Mrv1652312081619472D          

 41 46  0  0  1  0            999 V2000
   -0.7070    0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    1.5675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4250    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -0.0825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0040    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -1.3200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -0.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -2.0345    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8568    3.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    2.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    0.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4950    0.4665    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    8.3200    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -0.8031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -0.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -3.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  CHG  2  14  -1  26   1
M  END
> <DATABASE_ID>
DBSALT001381

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2.O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1/t;7-,10-/m.1/s1

> <INCHI_KEY>
HALWUDBBYKMYPW-STOWLHSFSA-M

> <FORMULA>
C32H40N2O5S2

> <MOLECULAR_WEIGHT>
596.8

> <EXACT_MASS>
596.237864744

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94135728798598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dibenzyl-4-oxo-8lambda4-thia-3,5-diazatricyclo[6.3.0.0^{2,6}]undecan-8-ylium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
2.324136726457387

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.99444997108513

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
105.43010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dibenzyl-4-oxo-8lambda4-thia-3,5-diazatricyclo[6.3.0.0^{2,6}]undecan-8-ylium (R)-camphorsulfonate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001381

> <NAME>
Trimethaphan camsylate

> <DRUG_DRUGBANK_ID>
DB01116

> <DRUG_NAME>
Trimethaphan

> <CAS_NUMBER>
68-91-7

> <UNII>
8W556014K9

$$$$