
 SMR000033485

 61 63  0  0  0  0  0  0  0  0999 V2000
    7.5077    6.3718    6.1528 C   0  0  0  0  0
    7.4480    4.8859    5.9023 C   0  0  0  0  0
    7.1921    4.4507    4.7872 O   0  0  0  0  0
    7.6968    4.1595    7.0538 N   0  0  0  0  0
    7.7374    2.7554    7.1995 C   0  0  0  0  0
    7.5600    1.8481    6.1504 C   0  0  0  0  0
    7.6064    0.4647    6.3811 C   0  0  0  0  0
    7.8126   -0.0169    7.6893 C   0  0  0  0  0
    8.0150    0.8867    8.7334 C   0  0  0  0  0
    7.9767    2.2622    8.4869 C   0  0  0  0  0
    7.8334   -1.3849    7.8312 O   0  0  0  0  0
    7.6484   -1.8883    9.1492 C   0  0  0  0  0
    7.4326   -0.5006    5.3637 N   0  0  0  0  0
    7.3044   -0.3042    4.0053 C   0  0  0  0  0
    7.3989    0.7655    3.4103 O   0  0  0  0  0
    7.0978   -1.6017    3.2155 C   0  0  0  0  0
    6.1947   -2.5700    3.8943 N   0  0  0  0  0
    4.8309   -2.0154    4.0882 C   0  0  0  0  0
    4.0260   -1.8278    2.7815 C   0  0  0  0  0
    3.8801   -3.0576    1.9664 N   0  0  0  0  0
    5.2197   -3.6579    1.7780 C   0  0  0  0  0
    6.0768   -3.7980    3.0692 C   0  0  0  0  0
    2.9500   -4.0425    2.5641 C   0  0  0  0  0
    1.5582   -3.4382    2.7849 C   0  0  0  0  0
    1.3106   -2.8053    3.8083 O   0  0  0  0  0
    0.6438   -3.6802    1.7780 N   0  0  0  0  0
   -0.6376   -3.0839    1.7241 C   0  0  0  0  0
   -0.8442   -1.7725    2.1679 C   0  0  0  0  0
   -2.1161   -1.1976    2.1172 C   0  0  0  0  0
   -3.1961   -1.9336    1.6363 C   0  0  0  0  0
   -2.9996   -3.2356    1.1745 C   0  0  0  0  0
   -1.7207   -3.7999    1.1963 C   0  0  0  0  0
   -1.5256   -5.4205    0.6230 Cl  0  0  0  0  0
    6.7109    6.6634    6.8424 H   0  0  0  0  0
    7.3719    6.9088    5.2093 H   0  0  0  0  0
    8.4814    6.6428    6.5703 H   0  0  0  0  0
    7.8548    4.6976    7.8958 H   0  0  0  0  0
    7.3723    2.2161    5.1494 H   0  0  0  0  0
    8.2172    0.5555    9.7461 H   0  0  0  0  0
    8.1363    2.9411    9.3210 H   0  0  0  0  0
    7.5293   -2.9737    9.0775 H   0  0  0  0  0
    6.7393   -1.4824    9.6060 H   0  0  0  0  0
    8.5265   -1.6920    9.7726 H   0  0  0  0  0
    7.3806   -1.4669    5.6804 H   0  0  0  0  0
    8.0922   -2.0498    3.1002 H   0  0  0  0  0
    6.7383   -1.3298    2.2179 H   0  0  0  0  0
    4.8676   -1.0643    4.6303 H   0  0  0  0  0
    4.2858   -2.6941    4.7574 H   0  0  0  0  0
    3.0573   -1.3743    3.0104 H   0  0  0  0  0
    4.5215   -1.0713    2.1606 H   0  0  0  0  0
    5.1285   -4.6386    1.2945 H   0  0  0  0  0
    5.7646   -3.0350    1.0573 H   0  0  0  0  0
    5.6406   -4.5839    3.6988 H   0  0  0  0  0
    7.0754   -4.1654    2.8010 H   0  0  0  0  0
    3.3006   -4.4337    3.5259 H   0  0  0  0  0
    2.8484   -4.9006    1.8898 H   0  0  0  0  0
    0.7801   -4.5104    1.2153 H   0  0  0  0  0
   -0.0158   -1.1716    2.5361 H   0  0  0  0  0
   -2.2577   -0.1746    2.4579 H   0  0  0  0  0
   -4.1892   -1.4915    1.6207 H   0  0  0  0  0
   -3.8484   -3.8069    0.8088 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
SMR000033485

>  <PubChem CID>
3240849

>  <Formula>
C23H28ClN5O4

>  <Molecular Weight>
473.958000

>  <IUPAC Name>
2-[4-[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl

>  <Isomeric SMILES>
CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C23H28ClN5O4/c1-16(30)25-17-7-8-21(33-2)20(13-17)27-23(32)15-29-11-9-28(10-12-29)14-22(31)26-19-6-4-3-5-18(19)24/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)

>  <InChI Key>
ACRIENBXIIVXCZ-UHFFFAOYSA-N

