3033888
  -OEChem-04051917523D

 44 44  0     0  0  0  0  0  0999 V2000
    0.1026    2.3426   -1.1120 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    0.5334    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -1.5822   -1.1009 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5071   -2.3310    1.1529 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.2146   -0.9614    1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -2.0583   -0.2007 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7435    1.0066   -0.7598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -1.1114   -1.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -1.2047    1.1411 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0079   -1.1842    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    0.2184    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -3.4639    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -2.0679   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    1.8602    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    1.3297    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    2.3958    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    2.4422    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    3.1154   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    2.1667    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.0553   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -0.1056    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -1.2852   -2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013   -1.6375    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -1.2485    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -3.4253    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -3.8393    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -4.0616   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -1.0792   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050   -2.8039   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -2.3491   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    1.3690    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    3.4256    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    3.4905    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    1.8999    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    4.0269   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    3.4187   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    1.8629    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    2.7097    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    0.9326   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -1.8584   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813    0.6466    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -0.4672   -3.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -2.2237   -3.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -1.3241   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  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
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  CHG  4   3  -1   4  -1   6   1   9   1
M  END
> <DATABASE_ID>
DBMET02353

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(=C(\NC)NCCSCC1=CC=C(CN(C)(C)=O)O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+

> <INCHI_KEY>
DFJVUWAHTQPQCV-MDWZMJQESA-N

> <FORMULA>
C13H22N4O4S

> <MOLECULAR_WEIGHT>
330.4

> <EXACT_MASS>
330.136176378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14215541936995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-1-(5-{[(2-{[(1E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.14289671700000028

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.055434505233293

> <JCHEM_PKA_STRONGEST_BASIC>
3.120819698168323

> <JCHEM_POLAR_SURFACE_AREA>
109.89999999999999

> <JCHEM_REFRACTIVITY>
97.19789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-1-(5-{[(2-{[(1E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

> <JCHEM_VEBER_RULE>
0

$$$$