
 CHEMBL263058

 61 62  0  0  0  0  0  0  0  0999 V2000
    3.0928    1.9696    5.4217 C   0  0  0  0  0
    2.4106    1.5621    4.2399 O   0  0  0  0  0
    2.5073    2.3860    3.1430 C   0  0  0  0  0
    2.7262    3.7693    3.3082 C   0  0  0  0  0
    2.7463    4.6307    2.2176 C   0  0  0  0  0
    2.5106    4.1241    0.9531 C   0  0  0  0  0
    2.2726    2.7554    0.7788 C   0  0  0  0  0
    2.2992    1.8254    1.8463 C   0  0  0  0  0
    2.0901    0.4162    1.6011 N   0  0  0  0  0
    2.9799   -0.4572    2.4360 C   0  0  0  0  0
    2.9866   -1.9500    2.0309 C   0  0  0  0  0
    3.1444   -2.2326    0.5937 N   0  0  0  0  0
    2.0512   -1.4993   -0.0840 C   0  0  0  0  0
    2.0619    0.0288    0.1551 C   0  0  0  0  0
    4.4489   -1.8143    0.0433 C   0  0  0  0  0
    5.6694   -2.5278    0.6372 C   0  0  0  0  0
    6.9663   -2.1545   -0.0941 C   0  0  0  0  0
    7.3114   -0.7479    0.0398 N   0  0  0  0  0
    6.8897    0.2001   -0.8666 C   0  0  0  0  0
    6.2946   -0.0951   -1.8996 O   0  0  0  0  0
    7.1910    1.6356   -0.5852 C   0  0  0  0  0
    7.4075    2.4251   -1.7338 C   0  0  0  0  0
    7.6524    3.7961   -1.6398 C   0  0  0  0  0
    7.6760    4.4071   -0.3933 C   0  0  0  0  0
    7.4607    3.6460    0.7554 C   0  0  0  0  0
    7.2207    2.2624    0.6711 C   0  0  0  0  0
    6.8733    1.3267    2.5180 I   0  0  0  0  0
   -1.4682   -0.8212    1.8781 C   0  0  0  0  0
   -2.2218   -1.7644    2.0335 O   0  0  0  0  0
   -1.7788    0.3618    0.9220 C   0  0  0  0  0
   -1.0468    1.3237    0.7839 O   0  0  0  0  0
   -2.9253    0.2345    0.2459 O   0  0  0  0  0
   -0.2916   -0.6813    2.5112 O   0  0  0  0  0
    2.5210    2.7373    5.9525 H   0  0  0  0  0
    4.1114    2.3128    5.2083 H   0  0  0  0  0
    3.1698    1.0995    6.0808 H   0  0  0  0  0
    2.8571    4.2095    4.2913 H   0  0  0  0  0
    2.9148    5.6942    2.3609 H   0  0  0  0  0
    2.4970    4.7877    0.0924 H   0  0  0  0  0
    2.0707    2.4481   -0.2421 H   0  0  0  0  0
    2.6416   -0.4640    3.4740 H   0  0  0  0  0
    4.0060   -0.0810    2.4011 H   0  0  0  0  0
    3.7495   -2.4802    2.6124 H   0  0  0  0  0
    2.0372   -2.3974    2.3569 H   0  0  0  0  0
    2.0865   -1.6973   -1.1624 H   0  0  0  0  0
    1.0906   -1.9089    0.2554 H   0  0  0  0  0
    2.9247    0.4513   -0.3736 H   0  0  0  0  0
    1.1548    0.4323   -0.3083 H   0  0  0  0  0
    4.5917   -0.7385    0.1696 H   0  0  0  0  0
    4.4372   -2.0157   -1.0356 H   0  0  0  0  0
    5.5279   -3.6131    0.5709 H   0  0  0  0  0
    5.7786   -2.2751    1.6979 H   0  0  0  0  0
    6.8932   -2.4147   -1.1558 H   0  0  0  0  0
    7.7994   -2.7226    0.3329 H   0  0  0  0  0
    7.7688   -0.4468    0.8912 H   0  0  0  0  0
    7.3789    1.9663   -2.7220 H   0  0  0  0  0
    7.8135    4.3828   -2.5410 H   0  0  0  0  0
    7.8533    5.4768   -0.3124 H   0  0  0  0  0
    7.4692    4.1544    1.7178 H   0  0  0  0  0
   -3.0009    1.0457   -0.2952 H   0  0  0  0  0
    0.2643    0.0804    2.1915 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 18 19  1  0  0  0
 18 55  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
 28 33  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL263058

>  <PubChem CID>
44350841

>  <Formula>
C23H28IN3O6

>  <Molecular Weight>
569.396000

>  <IUPAC Name>
2-iodo-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)C3=CC=CC=C3I.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)C3=CC=CC=C3I.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H26IN3O2.C2H2O4/c1-27-20-10-5-4-9-19(20)25-15-13-24(14-16-25)12-6-11-23-21(26)17-7-2-3-8-18(17)22;3-1(4)2(5)6/h2-5,7-10H,6,11-16H2,1H3,(H,23,26);(H,3,4)(H,5,6)

>  <InChI Key>
AEAUTYCNVOCIMR-UHFFFAOYSA-N

