9568512
  -OEChem-01282018433D

 28 28  0     0  0  0  0  0  0999 V2000
   -6.6343    0.4925   -0.0051 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.2404    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -0.7873   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    0.0091    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    0.5783    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -1.5516    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    0.4322    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.9784   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -1.3327    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    1.3847    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -0.9266    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    0.8552    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    0.0149   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   -0.8135   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100   -0.1938   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    1.7732   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -2.3950    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    2.4470    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -1.6909    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -1.7946   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    1.9454    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920   -1.4224    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -0.1580   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -1.4647   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305    1.5919   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -1.9662    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -2.1864   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12829

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SRVJKTDHMYAMHA-WUXMJOGZSA-N/SDF?record_type=3d

> <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

$$$$