
 MLS002920666

 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.3183   -0.3939    0.9040 C   0  0  0  0  0
   -0.0224   -0.5089    1.4143 C   0  0  0  0  0
    0.5669    0.5802    2.0460 C   0  0  0  0  0
   -0.1312    1.7781    2.1713 C   0  0  0  0  0
   -1.4302    1.8881    1.6591 C   0  0  0  0  0
   -2.0430    0.8032    1.0228 C   0  0  0  0  0
   -3.3248    0.8617    0.4366 N   0  0  0  0  0
   -4.1505    1.9571    0.1020 C   0  0  0  0  0
   -5.5100    2.0167    0.5097 C   0  0  0  0  0
   -6.3190    3.1457    0.2485 C   0  0  0  0  0
   -5.7843    4.2426   -0.4323 C   0  0  0  0  0
   -4.4596    4.2216   -0.8698 C   0  0  0  0  0
   -3.6747    3.0852   -0.6022 C   0  0  0  0  0
   -2.3600    3.0729   -1.2240 N   0  0  0  0  0
   -2.1781    2.2612   -2.1393 O   0  0  0  0  0
   -1.5660    3.9480   -0.8536 O   0  0  0  0  0
   -6.6269    5.4125   -0.7186 N   0  0  0  0  0
   -6.1049    6.3574   -1.3262 O   0  0  0  0  0
   -7.8028    5.3762   -0.3360 O   0  0  0  0  0
   -6.1472    0.8851    1.2104 N   0  0  0  0  0
   -7.2247    1.0996    1.7805 O   0  0  0  0  0
   -5.5859   -0.2166    1.1636 O   0  0  0  0  0
    2.1627    0.4473    2.6733 Cl  0  0  0  0  0
   -1.7555   -1.2487    0.3918 H   0  0  0  0  0
    0.5196   -1.4447    1.3049 H   0  0  0  0  0
    0.3283    2.6321    2.6611 H   0  0  0  0  0
   -1.9491    2.8328    1.7874 H   0  0  0  0  0
   -3.8367   -0.0140    0.6002 H   0  0  0  0  0
   -7.3624    3.1617    0.5705 H   0  0  0  0  0
   -4.0382    5.0549   -1.4315 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
M  CHG  6  14   1  16  -1  17   1  19  -1  20   1  22  -1
M  END

>  <Chemical Name>
MLS002920666

>  <PubChem CID>
291920

>  <Formula>
C12H7ClN4O6

>  <Molecular Weight>
338.660000

>  <IUPAC Name>
N-(4-chlorophenyl)-2,4,6-trinitroaniline

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Cl

>  <InChI Std. ID>
InChI=1S/C12H7ClN4O6/c13-7-1-3-8(4-2-7)14-12-10(16(20)21)5-9(15(18)19)6-11(12)17(22)23/h1-6,14H

>  <InChI Key>
BVQWERYAWIDLFA-UHFFFAOYSA-N

