
 CHEMBL492756

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.5630   -1.3895    0.0913 C   0  0  0  0  0
    1.9948   -0.1024    0.2952 O   0  0  0  0  0
    2.8291    0.9808    0.2162 C   0  0  0  0  0
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    5.2608    4.5534   -0.0227 C   0  0  0  0  0
    6.2853    4.6464   -0.9844 C   0  0  0  0  0
    7.1447    5.7557   -1.0562 C   0  0  0  0  0
    6.9410    6.8266   -0.1819 C   0  0  0  0  0
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    5.0936    5.6441    0.8458 C   0  0  0  0  0
    8.2452    5.7826   -2.0826 C   0  0  0  0  0
    7.7747    6.3348   -3.3290 N   0  0  0  0  0
    8.3683    6.0144   -4.5272 C   0  0  0  0  0
    9.2564    5.1771   -4.6467 O   0  0  0  0  0
    7.8563    6.7339   -5.7230 C   0  0  0  0  0
    7.3998    8.0563   -5.6341 C   0  0  0  0  0
    6.9470    8.6528   -6.7912 C   0  0  0  0  0
    6.9444    7.9954   -7.9994 C   0  0  0  0  0
    7.4029    6.7017   -8.1234 C   0  0  0  0  0
    7.8699    6.0660   -6.9680 C   0  0  0  0  0
    6.4581    8.7677   -9.0068 O   0  0  0  0  0
    6.1452    9.9828   -8.2944 C   0  0  0  0  0
    6.4682    9.9219   -6.8889 O   0  0  0  0  0
    0.7449    2.3864    0.6545 C   0  0  0  0  0
    0.0554    3.2584   -0.3219 N   0  0  0  0  0
    0.2112    2.7841   -1.7153 C   0  0  0  0  0
   -0.5975    1.5168   -2.0639 C   0  0  0  0  0
   -2.0376    1.6804   -1.7975 N   0  0  0  0  0
   -2.2238    2.0954   -0.3964 C   0  0  0  0  0
   -1.3888    3.3411   -0.0048 C   0  0  0  0  0
    3.3314   -1.6069    0.8405 H   0  0  0  0  0
    2.9587   -1.4877   -0.9248 H   0  0  0  0  0
    1.7654   -2.1289    0.2111 H   0  0  0  0  0
    2.5591    4.3707    0.4739 H   0  0  0  0  0
    6.0399    1.9523   -0.3050 H   0  0  0  0  0
    4.6973   -0.0451   -0.2079 H   0  0  0  0  0
    6.4282    3.8366   -1.6993 H   0  0  0  0  0
    7.5823    7.7041   -0.2246 H   0  0  0  0  0
    5.7672    7.6014    1.4492 H   0  0  0  0  0
    4.3247    5.6207    1.6157 H   0  0  0  0  0
    8.6481    4.7753   -2.2399 H   0  0  0  0  0
    9.0778    6.4059   -1.7369 H   0  0  0  0  0
    6.9938    6.9752   -3.2941 H   0  0  0  0  0
    7.4184    8.6167   -4.7078 H   0  0  0  0  0
    7.4045    6.1968   -9.0826 H   0  0  0  0  0
    8.2450    5.0450   -7.0300 H   0  0  0  0  0
    6.7035   10.8102   -8.7471 H   0  0  0  0  0
    5.0724   10.1836   -8.3972 H   0  0  0  0  0
    0.6403    2.8271    1.6557 H   0  0  0  0  0
    0.2610    1.4064    0.7142 H   0  0  0  0  0
    1.2644    2.6293   -1.9737 H   0  0  0  0  0
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   -0.4654    1.2914   -3.1282 H   0  0  0  0  0
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   -2.3767    2.4361   -2.3940 H   0  0  0  0  0
   -3.2861    2.3149   -0.2408 H   0  0  0  0  0
   -1.9843    1.2523    0.2622 H   0  0  0  0  0
   -1.7957    4.2089   -0.5407 H   0  0  0  0  0
   -1.5350    3.5597    1.0603 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 28  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 29 30  1  0  0  0
 30 31  1  0  0  0
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 30 56  1  0  0  0
 31 32  1  0  0  0
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 32 33  1  0  0  0
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 33 61  1  0  0  0
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 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL492756

>  <PubChem CID>
44573265

>  <Formula>
C27H29N3O4

>  <Molecular Weight>
459.546000

>  <IUPAC Name>
N-[[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C2=CC(=CC=C2)CNC(=O)C3=CC4=C(C=C3)OCO4)CN5CCNCC5

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C2=CC(=CC=C2)CNC(=O)C3=CC4=C(C=C3)OCO4)CN5CCNCC5

>  <InChI Std. ID>
InChI=1S/C27H29N3O4/c1-32-24-7-5-21(14-23(24)17-30-11-9-28-10-12-30)20-4-2-3-19(13-20)16-29-27(31)22-6-8-25-26(15-22)34-18-33-25/h2-8,13-15,28H,9-12,16-18H2,1H3,(H,29,31)

>  <InChI Key>
AOZZHVNJTGQRRC-UHFFFAOYSA-N

