Mrv1909 02252022572D          

 10 10  0  0  0  0            999 V2000
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03694

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=S)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

> <INCHI_KEY>
FULZLIGZKMKICU-UHFFFAOYSA-N

> <FORMULA>
C7H8N2S

> <MOLECULAR_WEIGHT>
152.217

> <EXACT_MASS>
152.040818956

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2727947050129583e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
16.031770525437317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylthiourea

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.7672802339999998

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.24708013412829

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.895260902506019

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
47.5886

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03694

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03208

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-phenylthiourea

> <SYNONYMS>
1-phenyl-2-thiourea; monophenyl thiourea; phenyl-2-thiourea; phenylthiocarbamide; phenylthiourea; α-phenylthiourea

$$$$