10380064
  -OEChem-10261720083D

 40 40  0     0  0  0  0  0  0999 V2000
    0.6151   -2.2109    1.0275 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640   -0.0720   -0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    2.2888   -0.9922 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8591    0.8224   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -1.0668    0.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    2.4820    0.6710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    0.9105    1.3565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    1.1303   -1.1002 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7643   -1.4220   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -2.1036   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -3.0618    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -2.1218   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535    0.3351   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    1.7785   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -1.8813   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -0.7403   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -0.0412    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    3.8989    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    0.0714   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    1.0039    2.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -3.1120   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -1.5442   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -3.4840    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -3.9009   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -2.7099   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -1.7000   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977    1.9295   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    2.2053   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -2.9094   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.7087   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -1.0460    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    2.3583    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883    1.6338    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    4.0758    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835    4.4068    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    4.3613   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.6040   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.1086    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    1.8694    3.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    1.1280    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DBMET01735

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$