Mrv1909 08092019272D          

 19 20  0  0  0  0            999 V2000
    4.3201    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -0.3974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    0.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -0.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -0.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -1.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.6101    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1532   -1.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    0.1967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
DB11820

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11820

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nifurtimox

> <SYNONYMS>
Nifurtimox; Nifurtimoxum

> <PRODUCTS>
Lampit

> <INTERNATIONAL_BRANDS>
Lampit

$$$$