437740
  -OEChem-10051722573D

 18 17  0     0  0  0  0  0  0999 V2000
    1.5021    0.7562   -0.6540 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.8231    0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -1.2585   -0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    0.2927   -0.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    0.2776   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.2438    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -0.5570    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.0088   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -0.0817    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    1.3266    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    0.2492   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -1.2853   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.2071    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -1.6096    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -0.5078    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634    0.4925    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    1.7949    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -1.6434   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  3 18  1  0  0  0  0
  4  9  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13010

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$