DSV
  Mrv0541 02241213352D          

 25 27  0  0  0  0            999 V2000
   -0.3129    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    1.7916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    3.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    3.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -2.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4016   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -2.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 14 16  2  0  0  0  0
 15 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 25  1  1  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07683

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NS(=O)(=O)C1=CC2=C(C=C1)C1=CC=CC=C1S2)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1

> <INCHI_KEY>
RZWYSEXQXOXWKA-INIZCTEOSA-N

> <FORMULA>
C17H17NO4S2

> <MOLECULAR_WEIGHT>
363.451

> <EXACT_MASS>
363.059899417

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999984086392131

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95101870081673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-methyl-2-{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaene-5-sulfonamido}butanoic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.7088030629999995

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.04074635322975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9667927766685467

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
92.26110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07683

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine

$$$$