6433427
  -OEChem-10061700293D

 30 31  0     1  0  0  0  0  0999 V2000
    5.9787   -1.0082   -0.0347 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    0.7897    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    2.6809    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.5210    0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585   -0.5656   -0.2309 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0322   -1.8973    0.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    0.5635    0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    0.9217   -0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.8799    0.1674 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.6307    0.8167 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8991   -0.7536    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -1.1803   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.4698    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.1378    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    0.3581   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961   -1.7351   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    1.3251   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -0.1033   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    1.0284   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -1.1137    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -1.5119   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.9659    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.6315   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -2.2394   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -0.7375    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892   -1.7199   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -1.1594   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642   -2.7726   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    2.1466   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    1.5761   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  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 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DB13724

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSCC1CN(\N=C\C2=CC=C(O2)[N+]([O-])=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+

> <INCHI_KEY>
SRQKTCXJCCHINN-NYYWCZLTSA-N

> <FORMULA>
C10H11N3O5S

> <MOLECULAR_WEIGHT>
285.27

> <EXACT_MASS>
285.04194164

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.284265404565083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(methylsulfanyl)methyl]-3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.7220606096666669

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.105191168246053

> <JCHEM_POLAR_SURFACE_AREA>
98.18

> <JCHEM_REFRACTIVITY>
66.8771

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omnes

> <JCHEM_VEBER_RULE>
0

$$$$