
 CHEMBL21939

 75 80  0  0  0  0  0  0  0  0999 V2000
    2.1237   -0.9654   -1.6477 C   0  0  0  0  0
    3.5695   -0.7641   -1.2949 C   0  0  0  0  0
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    4.4172   -1.8593   -1.1041 C   0  0  0  0  0
    7.4960    0.0892   -0.3631 N   0  0  0  0  0
    7.5613    1.4702   -0.3888 C   0  0  0  0  0
    6.2601    1.9088   -0.6546 C   0  0  0  0  0
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    4.5591    5.8176   -0.6331 O   0  0  0  0  0
    4.1486    5.8123    1.6258 N   0  0  0  0  0
    4.6578    5.4847    2.9610 C   0  0  0  0  0
    5.8047    6.4496    3.3510 C   0  0  0  0  0
    5.3551    7.8699    3.2580 N   0  0  0  0  0
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    6.6632    9.9533    3.0446 C   0  0  0  0  0
    7.5510   10.9139    3.5404 C   0  0  0  0  0
    8.0823   10.7740    4.8103 C   0  0  0  0  0
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    8.8939    3.4388    0.4260 C   0  0  0  0  0
   10.1165    4.0837    0.6658 C   0  0  0  0  0
   11.3429    3.4747    0.3634 C   0  0  0  0  0
   11.2858    2.1963   -0.2110 C   0  0  0  0  0
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   12.6307    4.1541    0.6359 C   0  0  0  0  0
   12.8042    4.9679    1.7717 C   0  0  0  0  0
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   15.0858    5.4680    1.1530 C   0  0  0  0  0
   14.9464    4.6636    0.0269 C   0  0  0  0  0
   13.7313    4.0195   -0.2300 C   0  0  0  0  0
    1.8706   -2.0284   -1.7214 H   0  0  0  0  0
    1.9033   -0.5010   -2.6146 H   0  0  0  0  0
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    3.4235    1.3946   -1.3162 H   0  0  0  0  0
    6.4178   -2.5399   -0.6359 H   0  0  0  0  0
    4.0335   -2.8718   -1.2073 H   0  0  0  0  0
    8.2771   -0.5147   -0.1558 H   0  0  0  0  0
    4.9727    3.3581   -1.5469 H   0  0  0  0  0
    6.5398    3.9868   -1.1173 H   0  0  0  0  0
    5.9426    3.7795    1.3237 H   0  0  0  0  0
    4.3407    3.1696    0.8814 H   0  0  0  0  0
    4.9964    4.4487    3.0225 H   0  0  0  0  0
    3.8236    5.5927    3.6648 H   0  0  0  0  0
    6.1261    6.1592    4.3528 H   0  0  0  0  0
    6.6562    6.3002    2.6746 H   0  0  0  0  0
    4.2627    9.1850    1.9770 H   0  0  0  0  0
    5.5001    8.1873    1.1589 H   0  0  0  0  0
    2.7994    7.2494    2.2730 H   0  0  0  0  0
    3.2397    7.4062    0.5689 H   0  0  0  0  0
    6.3011   10.1189    2.0347 H   0  0  0  0  0
    7.8271   11.7648    2.9226 H   0  0  0  0  0
    8.7847   11.5088    5.1942 H   0  0  0  0  0
    8.1333    9.6163    6.5876 H   0  0  0  0  0
    6.0367    8.8265    7.6620 H   0  0  0  0  0
    7.4965    7.7613    7.6366 H   0  0  0  0  0
    5.8820    7.0709    7.8053 H   0  0  0  0  0
    7.9930    3.9673    0.7068 H   0  0  0  0  0
   10.0884    5.0863    1.0887 H   0  0  0  0  0
   12.2016    1.6644   -0.4614 H   0  0  0  0  0
   10.0908    0.5851   -0.9472 H   0  0  0  0  0
   11.9933    5.0974    2.4858 H   0  0  0  0  0
   14.1147    6.2508    2.9068 H   0  0  0  0  0
   16.0268    5.9743    1.3498 H   0  0  0  0  0
   15.7800    4.5403   -0.6599 H   0  0  0  0  0
   13.6513    3.4181   -1.1331 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  2  3  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL21939

>  <PubChem CID>
18669085

>  <Formula>
C35H35N3O2

>  <Molecular Weight>
529.684000

>  <IUPAC Name>
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[5-methyl-2-(4-phenylphenyl)-1H-indol-3-yl]propan-1-one

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC(=C2CCC(=O)N3CCN(CC3)C4=CC=CC=C4OC)C5=CC=C(C=C5)C6=CC=CC=C6

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC(=C2CCC(=O)N3CCN(CC3)C4=CC=CC=C4OC)C5=CC=C(C=C5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C35H35N3O2/c1-25-12-18-31-30(24-25)29(35(36-31)28-15-13-27(14-16-28)26-8-4-3-5-9-26)17-19-34(39)38-22-20-37(21-23-38)32-10-6-7-11-33(32)40-2/h3-16,18,24,36H,17,19-23H2,1-2H3

>  <InChI Key>
ACJFETYSCBTCMR-UHFFFAOYSA-N

