
 AC1M8JC3

 57 60  0  0  0  0  0  0  0  0999 V2000
   -0.0634    0.1501   -3.9046 C   0  0  0  0  0
    0.4152    0.5011   -2.5444 C   0  0  0  0  0
    0.5875    1.7585   -2.0020 C   0  0  0  0  0
    0.8742    1.5452   -0.6433 C   0  0  0  0  0
    0.8677    0.2465   -0.3385 N   0  0  0  0  0
    0.6952   -0.4006   -1.5236 N   0  0  0  0  0
    0.8162   -1.8209   -1.5600 C   0  0  0  0  0
    0.6077   -2.5502   -0.3759 C   0  0  0  0  0
    0.6922   -3.9459   -0.3795 C   0  0  0  0  0
    1.0205   -4.6217   -1.5579 C   0  0  0  0  0
    1.2819   -3.8974   -2.7251 C   0  0  0  0  0
    1.1710   -2.5025   -2.7296 C   0  0  0  0  0
    1.1008   -6.1005   -1.6161 C   0  0  0  0  0
    1.8126   -6.7183   -2.3892 O   0  0  0  0  0
    0.2113   -6.6320   -0.7407 O   0  0  0  0  0
   -0.0008   -8.0335   -0.9055 C   0  0  0  0  0
   -0.8259   -8.3849   -2.1552 C   0  0  0  0  0
   -1.2716   -7.5053   -2.8970 O   0  0  0  0  0
   -1.0443   -9.7382   -2.4102 N   0  0  0  0  0
   -1.9236  -10.0859   -3.5291 C   0  0  0  0  0
   -1.6332  -11.4787   -4.1186 C   0  0  0  0  0
   -1.5910  -12.5188   -3.0556 N   0  0  0  0  0
   -0.6455  -12.1740   -1.9707 C   0  0  0  0  0
   -0.9302  -10.7796   -1.3860 C   0  0  0  0  0
   -1.5629  -13.8447   -3.5382 C   0  0  0  0  0
   -0.6665  -14.8189   -3.0645 C   0  0  0  0  0
   -0.6694  -16.1330   -3.5530 C   0  0  0  0  0
   -1.5800  -16.5134   -4.5295 C   0  0  0  0  0
   -2.4971  -15.5836   -5.0019 C   0  0  0  0  0
   -2.4931  -14.2751   -4.5016 C   0  0  0  0  0
    1.1356    2.5572    0.4076 C   0  0  0  0  0
   -0.6161    0.9899   -4.3422 H   0  0  0  0  0
   -0.7492   -0.7033   -3.8854 H   0  0  0  0  0
    0.7751   -0.0693   -4.5728 H   0  0  0  0  0
    0.4713    2.7041   -2.5124 H   0  0  0  0  0
    0.3458   -2.0407    0.5513 H   0  0  0  0  0
    0.4989   -4.4906    0.5418 H   0  0  0  0  0
    1.5634   -4.4188   -3.6382 H   0  0  0  0  0
    1.4170   -1.9808   -3.6478 H   0  0  0  0  0
   -0.5637   -8.3623   -0.0253 H   0  0  0  0  0
    0.9583   -8.5630   -0.9207 H   0  0  0  0  0
   -1.8405   -9.3367   -4.3237 H   0  0  0  0  0
   -2.9516  -10.0471   -3.1480 H   0  0  0  0  0
   -2.4101  -11.6749   -4.8635 H   0  0  0  0  0
   -0.6677  -11.4596   -4.6399 H   0  0  0  0  0
   -0.7257  -12.8897   -1.1438 H   0  0  0  0  0
    0.3820  -12.1943   -2.3568 H   0  0  0  0  0
   -1.8823  -10.7887   -0.8405 H   0  0  0  0  0
   -0.1461  -10.5333   -0.6666 H   0  0  0  0  0
    0.0763  -14.5857   -2.3074 H   0  0  0  0  0
    0.0447  -16.8543   -3.1642 H   0  0  0  0  0
   -1.5820  -17.5298   -4.9108 H   0  0  0  0  0
   -3.2277  -15.8729   -5.7532 H   0  0  0  0  0
   -3.2610  -13.5994   -4.8669 H   0  0  0  0  0
    0.9278    3.5678    0.0422 H   0  0  0  0  0
    2.1845    2.5180    0.7188 H   0  0  0  0  0
    0.5065    2.3789    1.2856 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
AC1M8JC3

>  <PubChem CID>
2487889

>  <Formula>
C24H26N4O3

>  <Molecular Weight>
418.497000

>  <IUPAC Name>
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NN1C2=CC=C(C=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=CC(=NN1C2=CC=C(C=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C24H26N4O3/c1-18-16-19(2)28(25-18)22-10-8-20(9-11-22)24(30)31-17-23(29)27-14-12-26(13-15-27)21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3

>  <InChI Key>
ABACYGISGDWJLD-UHFFFAOYSA-N

