Mrv1572004221604462D          

 19 20  0  0  0  0            999 V2000
   -3.0835    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    1.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509   -0.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242   -1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -0.3254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  6  2  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 11 12  1  4  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018321

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CS(=O)(=O)CCN1N=CC1=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

> <INCHI_KEY>
ARFHIAQFJWUCFH-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O5S

> <MOLECULAR_WEIGHT>
287.29

> <EXACT_MASS>
287.057591705

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.756890320260737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4-{[(5-nitrofuran-2-yl)methylidene]amino}-1λ⁶-thiomorpholine-1,1-dione

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.2658421970000004

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4152452305963097

> <JCHEM_POLAR_SURFACE_AREA>
108.7

> <JCHEM_REFRACTIVITY>
66.782

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nifurtimox

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nifurtimox

> <CAS>
23256-30-6

$$$$