ChEBI
  Mrv0541 02241222262D          

 10  9  0  0  0  0            999 V2000
   15.1932   -8.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4807   -7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9095   -7.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1932   -8.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7681   -8.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0518   -7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451   -8.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454   -7.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291   -8.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454   -6.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00586

> <DATABASE_NAME>
YMDB

> <SMILES>
NC(=O)CCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)

> <INCHI_KEY>
YHVFECVVGNXFKO-UHFFFAOYSA-N

> <FORMULA>
C5H12N4O

> <MOLECULAR_WEIGHT>
144.175

> <EXACT_MASS>
144.101111026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.91917171225058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamimidamidobutanamide

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-1.76251498

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.55228649086528

> <JCHEM_PKA_STRONGEST_BASIC>
12.511653396082968

> <JCHEM_POLAR_SURFACE_AREA>
104.99000000000001

> <JCHEM_REFRACTIVITY>
47.994600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiformin

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00586

> <GENERIC_NAME>
4-guanidinobutanamide

> <SYNONYMS>
4-Guanidinobutanamide; 4-Guanidinobutyramide; 4-guanidobutanamide; Tiformin

$$$$