Mrv1909 11191923182D          

 31 33  0  0  0  0            999 V2000
   -2.9058   -0.4895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -1.0163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -1.6455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0085   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -2.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
 10  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 28  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07987

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@H](CC(=O)N([H])C1=NN([H])C(=S)S1)C1=CC=CC=C1)C(=O)OCC1=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>
AWAKNMKLVLWIIQ-OAHLLOKOSA-N

> <FORMULA>
C19H18N4O3S2

> <MOLECULAR_WEIGHT>
414.501

> <EXACT_MASS>
414.082031842

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.905779220730075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
4.0553974283333325

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.290653561796844

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2352953455952544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754260736437131

> <JCHEM_POLAR_SURFACE_AREA>
91.82000000000001

> <JCHEM_REFRACTIVITY>
111.91450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <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

$$$$