CDK     1030232202

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5724    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1435   -2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    0.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.1582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.6038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
 10  6  1  0  0  0  0 
  7 11  1  0  0  0  0 
 10 12  1  1  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 20  2  0  0  0  0 
 17 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
  7  9  1  0  0  0  0 
 16 18  2  0  0  0  0 
M  CHG  1  17   1
M  CHG  1  21  -1
M  END
> <ID>
CHEBI:222702

> <NAME>
Pyrrolomycin H

> <STAR>
2

> <IUPAC_NAME>
(S)-(3,5-dichloro-2-methoxyphenyl)-(4,5-dichloro-3-nitro-1H-pyrrol-2-yl)methanol

> <FORMULA>
C12H8Cl4N2O4

> <MASS>
386.010

> <MONOISOTOPIC_MASS>
383.92382

> <CHARGE>
0

> <SMILES>
ClC1=C(OC)C(=CC(=C1)Cl)[C@H](O)C=2NC(Cl)=C(C2[N+](=O)[O-])Cl

> <INCHI>
InChI=1S/C12H8Cl4N2O4/c1-22-11-5(2-4(13)3-6(11)14)10(19)8-9(18(20)21)7(15)12(16)17-8/h2-3,10,17,19H,1H3/t10-/m0/s1

> <INCHIKEY>
VVULWSWLJUXPTK-JTQLQIEISA-N

$$$$