Mrv1909 11262022012D          

 26 29  0  0  0  0            999 V2000
    1.6982   -2.0459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    1.7809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9800    2.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7394   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    0.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    2.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3856    2.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3279   -1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    2.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -1.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -2.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -2.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    3.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524   -1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -2.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -3.4091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    2.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    1.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  1  0  0  0
  5 13  1  1  0  0  0
  6 11  1  0  0  0  0
  7  2  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
  9 14  1  6  0  0  0
 15  2  1  0  0  0  0
 16  1  2  0  0  0  0
 17  1  2  0  0  0  0
 18  1  1  0  0  0  0
 19  6  2  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
  5 25  1  6  0  0  0
  4 26  1  6  0  0  0
 22 11  2  0  0  0  0
  5  4  1  0  0  0  0
 10 14  1  6  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15959

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15959

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tripamide

> <SYNONYMS>
Tripamide

$$$$