Mrv1909 12031923112D          

 12 12  0  0  0  0            999 V2000
   -0.7128   -0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1 10  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
  9 10  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  2  0  0  0  0
  2  3  1  0  0  0  0
  4 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13597

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC(=N)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)

> <INCHI_KEY>
KJHOZAZQWVKILO-UHFFFAOYSA-N

> <FORMULA>
C6H13N5O

> <MOLECULAR_WEIGHT>
171.204

> <EXACT_MASS>
171.112010059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.215772276412952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(morpholine-4-carboximidoyl)guanidine

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-1.1369297166666665

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.164134047166275

> <JCHEM_PKA_STRONGEST_BASIC>
11.847864629761514

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
65.7172

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Moroxydine

> <SYNONYMS>
Moroxidina; Moroxydine; Moroxydinum

$$$$