
 MLS000583267

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.4350    2.4323   -0.6157 C   0  0  0  0  0
    3.6433    1.6308   -0.2295 C   0  0  0  0  0
    4.0420    1.5387    1.1082 C   0  0  0  0  0
    5.1916    0.8246    1.4602 C   0  0  0  0  0
    5.9710    0.2137    0.4720 C   0  0  0  0  0
    5.5656    0.2908   -0.8654 C   0  0  0  0  0
    4.4128    1.0000   -1.2139 C   0  0  0  0  0
    7.2358   -0.5141    0.7847 C   0  0  0  0  0
    7.6410   -1.3866    0.0172 O   0  0  0  0  0
    8.0232   -0.1377    2.0206 C   0  0  0  0  0
    9.4426    0.3046    1.6399 C   0  0  0  0  0
    9.4500    1.5206    0.7136 C   0  0  0  0  0
    8.8167    2.7247    1.0625 C   0  0  0  0  0
    8.8732    3.8383    0.2164 C   0  0  0  0  0
    9.5706    3.7695   -0.9885 C   0  0  0  0  0
   10.1906    2.5725   -1.3487 C   0  0  0  0  0
   10.1355    1.4587   -0.5076 C   0  0  0  0  0
    9.7209    4.7861   -1.8906 O   0  0  0  0  0
    9.2359    6.0647   -1.5016 C   0  0  0  0  0
   10.1660    0.6791    2.8646 N   0  0  0  0  0
   10.9512   -0.2055    3.5959 C   0  0  0  0  0
   11.6645    0.3135    4.6905 C   0  0  0  0  0
   12.4382   -0.5034    5.5207 C   0  0  0  0  0
   12.4930   -1.8746    5.2664 C   0  0  0  0  0
   11.7637   -2.4240    4.2082 C   0  0  0  0  0
   10.9835   -1.5899    3.3951 C   0  0  0  0  0
   13.3103   -2.7419    6.1212 N   0  0  0  0  0
   13.3661   -3.9468    5.8364 O   0  0  0  0  0
   13.8998   -2.2190    7.0792 O   0  0  0  0  0
    1.7950    2.6299    0.2507 H   0  0  0  0  0
    1.8327    1.8896   -1.3513 H   0  0  0  0  0
    2.7445    3.3917   -1.0420 H   0  0  0  0  0
    3.4571    2.0212    1.8891 H   0  0  0  0  0
    5.4442    0.7541    2.5134 H   0  0  0  0  0
    6.1539   -0.1883   -1.6458 H   0  0  0  0  0
    4.1231    1.0611   -2.2609 H   0  0  0  0  0
    8.0476   -1.0209    2.6706 H   0  0  0  0  0
    7.5334    0.6474    2.6002 H   0  0  0  0  0
    9.9591   -0.5095    1.1171 H   0  0  0  0  0
    8.2839    2.8130    2.0069 H   0  0  0  0  0
    8.3656    4.7440    0.5310 H   0  0  0  0  0
   10.7315    2.5085   -2.2900 H   0  0  0  0  0
   10.6377    0.5434   -0.8155 H   0  0  0  0  0
    9.5119    6.7791   -2.2833 H   0  0  0  0  0
    9.6996    6.4001   -0.5677 H   0  0  0  0  0
    8.1441    6.0608   -1.4220 H   0  0  0  0  0
   10.5967    1.6003    2.8015 H   0  0  0  0  0
   11.6147    1.3785    4.9109 H   0  0  0  0  0
   12.9772   -0.0552    6.3519 H   0  0  0  0  0
   11.7836   -3.4922    4.0008 H   0  0  0  0  0
   10.4168   -2.0567    2.5938 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
M  CHG  2  27   1  29  -1
M  END

>  <Chemical Name>
MLS000583267

>  <PubChem CID>
2971621

>  <Formula>
C23H22N2O4

>  <Molecular Weight>
390.439000

>  <IUPAC Name>
3-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)CC(C2=CC=C(C=C2)OC)NC3=CC=C(C=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)CC(C2=CC=C(C=C2)OC)NC3=CC=C(C=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H22N2O4/c1-16-3-5-18(6-4-16)23(26)15-22(17-7-13-21(29-2)14-8-17)24-19-9-11-20(12-10-19)25(27)28/h3-14,22,24H,15H2,1-2H3

>  <InChI Key>
AZIQFIZOMWOWDB-UHFFFAOYSA-N

