Mrv1909 12031923242D          

 16 17  0  0  0  0            999 V2000
   -1.5759   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    0.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -0.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -0.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -0.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.8200    0.0000 S   0  0  0  0  0  0  0  0  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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13641

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)\C(=N/NC(N)=S)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4OS/c1-14-7-5-3-2-4-6(7)8(9(14)15)12-13-10(11)16/h2-5H,1H3,(H3,11,13,16)/b12-8-

> <INCHI_KEY>
DLGSOJOOYHWROO-WQLSENKSSA-N

> <FORMULA>
C10H10N4OS

> <MOLECULAR_WEIGHT>
234.28

> <EXACT_MASS>
234.057532132

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.974499508995038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(3Z)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}thiourea

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.7951458253333337

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.416915839435593

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.489585690193577

> <JCHEM_PKA_STRONGEST_BASIC>
-1.296241135595833

> <JCHEM_POLAR_SURFACE_AREA>
70.72

> <JCHEM_REFRACTIVITY>
65.1815

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13641

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metisazone

> <SYNONYMS>
Methisazone; Metisazona; Metisazone; Metisazonum

$$$$