Mrv1652310211604032D          

  9  8  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13010

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)SCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8)

> <INCHI_KEY>
PRDJGNVQBVXXEO-UHFFFAOYSA-N

> <FORMULA>
C5H9N3S

> <MOLECULAR_WEIGHT>
143.21

> <EXACT_MASS>
143.051718476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.954052597341809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(carbamimidoylsulfanyl)butanenitrile

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.371288647

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.587769972380531

> <JCHEM_POLAR_SURFACE_AREA>
73.66

> <JCHEM_REFRACTIVITY>
49.5468

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(carbamimidoylsulfanyl)butanenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13010

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
4-isothioureidobutyronitrile

> <SYNONYMS>
Kevetrin; Thioureidobutyronitrile

$$$$