6842999
  -OEChem-08092015273D

 32 33  0     1  0  0  0  0  0999 V2000
    4.4209   -0.7417    0.0504 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    0.0593    0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -1.9430   -0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    0.3531    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521   -0.5524   -0.2434 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3092    0.7798    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    0.7757    0.4831 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6686    0.1777   -0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -0.0085    0.3060 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7405    1.3792   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5788    0.3176   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -1.1776    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    0.0500    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    2.3392   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    0.4931    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.0525   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -0.9056   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -1.0647   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -0.2787   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.9887    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -0.3233   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    0.7789   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662   -1.6739    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -1.9010    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -0.2610    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    0.7309    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    1.8149   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    3.1001   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    2.8602   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    1.1914    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.3708   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -1.6779   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DB11820

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CS(=O)(=O)CCN1\N=C\C1=CC=C(O1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+

> <INCHI_KEY>
ARFHIAQFJWUCFH-IZZDOVSWSA-N

> <FORMULA>
C10H13N3O5S

> <MOLECULAR_WEIGHT>
287.29

> <EXACT_MASS>
287.057591705

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.205579743399248e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
26.73783571259445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1lambda6-thiomorpholine-1,1-dione

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.2658421970000004

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3436165016121127

> <JCHEM_POLAR_SURFACE_AREA>
106.02000000000001

> <JCHEM_REFRACTIVITY>
65.7778

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$