3033889
  -OEChem-04051917543D

 44 44  0     1  0  0  0  0  0999 V2000
    0.5146    0.4311   -0.5986 S   0  0  2  0  0  0  0  0  0  0  0  0
    3.7654    0.6308    0.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -0.8930    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1407   -0.6053   -1.1024 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.5068   -2.5466   -0.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871   -1.6464    0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.6885    0.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538    0.7953    0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901   -1.3814   -0.6423 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5967    1.6640    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    1.4562   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    1.0463    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    0.5836   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932   -0.2608    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984    0.1798   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    1.9365   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    1.3699   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -2.3921    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676   -2.2861    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    0.1791    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614   -0.8968   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    1.9472    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613    2.6595   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    1.5909    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    2.0797   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    1.0495    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -0.2237    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760    0.1926    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    0.1787   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.8560    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    2.6105   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.5176   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    1.4968    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -3.4267    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -2.4199    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -1.9755    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -2.3154    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -3.3138    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -1.7613   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744    0.3877    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -1.5128   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    1.7583    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7275    2.1723    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460    2.8255    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  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 16  2  0  0  0  0
 12 15  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 17  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  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
 19 38  1  0  0  0  0
 19 39  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  2   4  -1   9   1
M  END
> <DATABASE_ID>
DBMET02354

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(=C(\NC)NCCS(=O)CC1=CC=C(CN(C)C)O1)N(=O)=O

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

> <INCHI_KEY>
SKHXRNHSZTXSLP-UKTHLTGXSA-N

> <FORMULA>
C13H22N4O4S

> <MOLECULAR_WEIGHT>
330.4

> <EXACT_MASS>
330.136176378

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.806645504055524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.826217398666667

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.621950690218444

> <JCHEM_PKA_STRONGEST_BASIC>
7.685526603650336

> <JCHEM_POLAR_SURFACE_AREA>
103.33

> <JCHEM_REFRACTIVITY>
96.74549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-01 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

$$$$