Mrv1718010261720082D          

 39 39  0  0  0  0            999 V2000
    3.1634   -4.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -4.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -4.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -4.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915   -2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510   -2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609   -2.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -5.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307   -5.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850   -5.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1205   -5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3669   -6.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4561   -6.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742   -5.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -3.3644    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3055   -2.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0200   -4.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -5.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -5.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -5.0144    0.0000 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  3 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  CHG  2  33   1  34  -1
M  END
> <DATABASE_ID>
DBMET01735

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(\C(N([H])C([H])([H])C([H])([H])SC([H])([H])C1=C([H])C([H])=C(O1)C([H])([H])NC([H])([H])[H])=C(\[H])[N+]([O-])=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+

> <INCHI_KEY>
WZLBVRXZNDXPPW-XYOKQWHBSA-N

> <FORMULA>
C12H20N4O3S

> <MOLECULAR_WEIGHT>
300.38

> <EXACT_MASS>
300.125611694

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83227254094858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.6077305289999992

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.397755159591489

> <JCHEM_POLAR_SURFACE_AREA>
92.37

> <JCHEM_REFRACTIVITY>
88.85409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01735

> <NAME>
Desmethylranitidine

> <UNII>
L0OF19OW3L

$$$$