
 MLS000584180

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.2885   -1.9306    1.1213 C   0  0  0  0  0
    2.4984   -0.9065    0.4362 N   0  0  0  0  0
    1.0515   -1.0219    0.6083 C   0  0  0  0  0
    3.0682    0.3671    0.2982 C   0  0  0  0  0
    2.2966    1.5363    0.2052 C   0  0  0  0  0
    2.8772    2.8044    0.0478 C   0  0  0  0  0
    4.2610    2.9591   -0.0134 C   0  0  0  0  0
    5.0465    1.8088    0.0285 C   0  0  0  0  0
    4.4579    0.5438    0.1858 C   0  0  0  0  0
    4.7857    4.2546   -0.2424 N   0  0  0  0  0
    6.0968    4.6413    0.0626 C   0  0  0  0  0
    6.7206    4.5898    1.2540 C   0  0  0  0  0
    8.1219    5.0477    1.4575 C   0  0  0  0  0
    8.7050    4.9463    2.5315 O   0  0  0  0  0
    8.8223    5.6446    0.3083 C   0  0  0  0  0
   10.1295    6.1276    0.4656 C   0  0  0  0  0
   10.7998    6.7015   -0.6157 C   0  0  0  0  0
   10.1706    6.7924   -1.8558 C   0  0  0  0  0
    8.8705    6.3106   -2.0146 C   0  0  0  0  0
    8.1956    5.7372   -0.9278 C   0  0  0  0  0
    6.8234    5.2416   -1.1055 C   0  0  0  0  0
    6.2643    5.3181   -2.1978 O   0  0  0  0  0
    5.9176    4.0233    2.6867 Cl  0  0  0  0  0
    4.1832   -2.1981    0.5500 H   0  0  0  0  0
    2.7178   -2.8597    1.2330 H   0  0  0  0  0
    3.5782   -1.5990    2.1247 H   0  0  0  0  0
    0.7422   -2.0734    0.6102 H   0  0  0  0  0
    0.5125   -0.5529   -0.2221 H   0  0  0  0  0
    0.7296   -0.5772    1.5563 H   0  0  0  0  0
    1.2132    1.5008    0.2604 H   0  0  0  0  0
    2.2308    3.6766   -0.0114 H   0  0  0  0  0
    6.1255    1.8620   -0.0753 H   0  0  0  0  0
    5.1281   -0.3101    0.1918 H   0  0  0  0  0
    4.5847    4.5024   -1.2216 H   0  0  0  0  0
   10.6293    6.0619    1.4314 H   0  0  0  0  0
   11.8127    7.0783   -0.4889 H   0  0  0  0  0
   10.6917    7.2401   -2.6995 H   0  0  0  0  0
    8.3866    6.3868   -2.9873 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
M  END

>  <Chemical Name>
MLS000584180

>  <PubChem CID>
260557

>  <Formula>
C18H15ClN2O2

>  <Molecular Weight>
326.780000

>  <IUPAC Name>
2-chloro-3-[4-(dimethylamino)anilino]naphthalene-1,4-dione

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

>  <InChI Std. ID>
InChI=1S/C18H15ClN2O2/c1-21(2)12-9-7-11(8-10-12)20-16-15(19)17(22)13-5-3-4-6-14(13)18(16)23/h3-10,20H,1-2H3

>  <InChI Key>
IFCBGAQTKDYXAL-UHFFFAOYSA-N

