68792
  -OEChem-10051722433D

 32 33  0     0  0  0  0  0  0999 V2000
    6.4098   -0.2985   -0.3540 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    0.8105    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1474    0.5142    0.1543 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3811   -1.5360   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.5988   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.4808    0.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -0.2931    0.0527 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.2241    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -0.3089   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.1953    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -2.0378   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    1.4741    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    0.5560   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -0.7541   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    1.6054   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.0345   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -1.0149   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    1.3447   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.3976    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -0.9891    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -0.8136   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -2.4081   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.4855    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -2.3097   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    2.3945    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -1.6168   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    2.6281    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -2.0427   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    2.1757   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392   -2.3451    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114   -0.9201    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -1.6063    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB12265

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=CC=C(OCC2=NC=C(N2C)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3

> <INCHI_KEY>
MIWWSGDADVMLTG-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O3S

> <MOLECULAR_WEIGHT>
279.31

> <EXACT_MASS>
279.067762465

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.530451557113555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-2-{[4-(methylsulfanyl)phenoxy]methyl}-5-nitro-1H-imidazole

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.3759124986666675

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.028418015405252

> <JCHEM_POLAR_SURFACE_AREA>
70.19

> <JCHEM_REFRACTIVITY>
72.645

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fexinidazole

> <JCHEM_VEBER_RULE>
0

$$$$