IN8
  Mrv0541 02241213472D          

 29 31  0  0  0  0            999 V2000
   -3.4872   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -1.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409   -0.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    0.5836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    0.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -0.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134   -0.0455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6293    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    0.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    0.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 29  1  1  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07987

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC(=O)NC1=NN=C(S)S1)(NC(=O)OCC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=AWAKNMKLVLWIIQ-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.233896373088626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
414.082031842

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N4O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.707443393333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
414.501

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.741800041112565

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.803199515282975

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3783911301820635

> <JCHEM_POLAR_SURFACE_AREA>
93.21000000000001

> <JCHEM_REFRACTIVITY>
111.23049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07987

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER

$$$$