Mrv1909 01282023432D          

 16 16  0  0  0  0            999 V2000
   -1.4256    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    0.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -0.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    0.4051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12829

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC=C(\C=N\NC(N)=S)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+

> <INCHI_KEY>
SRVJKTDHMYAMHA-WUXMJOGZSA-N

> <FORMULA>
C10H12N4OS

> <MOLECULAR_WEIGHT>
236.29

> <EXACT_MASS>
236.073182196

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0904592890340087e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.095754846116666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(E)-[(carbamothioylamino)imino]methyl]phenyl}acetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
0.9029947233333334

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.137321711102736

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.707653148734586

> <JCHEM_PKA_STRONGEST_BASIC>
2.4854132286241937

> <JCHEM_POLAR_SURFACE_AREA>
79.51

> <JCHEM_REFRACTIVITY>
69.09559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lometrexol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12829

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Amithiozone

> <SYNONYMS>
Amithiozone; Thioacetazone; Thioacétazone; Thioacetazonum; Tioacetazona

$$$$