1116
  Mrv0541 02231215152D          

 26 30  0  0  1  0            999 V2000
    2.9779    1.7856    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -0.2633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200    0.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564   -2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -3.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB01116

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N2OS/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/h1-6,8-11,19-21H,7,12-16H2/q+1

> <INCHI_KEY>
CHQOEHPMXSHGCL-UHFFFAOYSA-N

> <FORMULA>
C22H25N2OS

> <MOLECULAR_WEIGHT>
365.512

> <EXACT_MASS>
365.168759122

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000010128614

> <JCHEM_AVERAGE_POLARIZABILITY>
40.13415435907064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dibenzyl-4-oxo-8lambda4-thia-3,5-diazatricyclo[6.3.0.0^{2,6}]undecan-8-ylium

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
2.324136726457387

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9944499710851298

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
105.43010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01116

> <SECONDARY_ACCESSION_NUMBERS>
APRD00044

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trimethaphan

> <SYNONYMS>
Thimethaphan; Trimetaphan; Trimetaphanum

> <SALTS>
Trimethaphan camsylate

$$$$