
 CHEMBL559868

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.7333    1.0170   -0.2549 C   0  0  0  0  0
   -0.8040    1.2172   -0.2530 C   0  0  0  0  0
   -1.4973    0.0955   -0.9284 N   0  0  0  0  0
   -1.0484   -1.2387   -0.4780 C   0  0  0  0  0
    0.4932   -1.3473   -0.4809 C   0  0  0  0  0
    1.2138   -0.2849    0.2564 N   0  0  0  0  0
    1.0466   -0.3683    1.7144 C   0  0  0  0  0
    1.6751   -1.6236    2.2482 C   0  0  0  0  0
    2.9932   -2.0196    2.0954 C   0  0  0  0  0
    3.1560   -3.2358    2.6978 N   0  0  0  0  0
    1.9727   -3.6431    3.2660 C   0  0  0  0  0
    1.0275   -2.6482    3.0145 C   0  0  0  0  0
   -0.2740   -2.8342    3.5086 C   0  0  0  0  0
   -0.5161   -4.0069    4.2114 C   0  0  0  0  0
    0.3993   -4.9697    4.4440 N   0  0  0  0  0
    1.6504   -4.7929    3.9723 C   0  0  0  0  0
    2.7695   -6.0421    4.2881 Cl  0  0  0  0  0
   -2.8530    0.2764   -1.2447 C   0  0  0  0  0
   -3.8104   -0.7474   -1.1248 C   0  0  0  0  0
   -5.1502   -0.5654   -1.4929 C   0  0  0  0  0
   -5.5771    0.6550   -1.9998 C   0  0  0  0  0
   -4.6581    1.6856   -2.1443 C   0  0  0  0  0
   -3.3189    1.4919   -1.7798 C   0  0  0  0  0
    1.0904    1.1202   -1.2885 H   0  0  0  0  0
    1.2076    1.8363    0.2993 H   0  0  0  0  0
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    0.7854   -2.3429   -0.1275 H   0  0  0  0  0
    0.8349   -1.3105   -1.5248 H   0  0  0  0  0
   -0.0039   -0.3058    2.0163 H   0  0  0  0  0
    1.5624    0.4765    2.1897 H   0  0  0  0  0
    3.8159   -1.5395    1.5806 H   0  0  0  0  0
    4.0163   -3.7682    2.7220 H   0  0  0  0  0
   -1.0600   -2.1042    3.3574 H   0  0  0  0  0
   -1.5032   -4.2073    4.6215 H   0  0  0  0  0
   -3.5434   -1.7238   -0.7345 H   0  0  0  0  0
   -5.8553   -1.3847   -1.3873 H   0  0  0  0  0
   -6.6127    0.7975   -2.2929 H   0  0  0  0  0
   -4.9716    2.6408   -2.5587 H   0  0  0  0  0
   -2.6359    2.3140   -1.9675 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
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 11 16  1  0  0  0
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 16 17  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL559868

>  <PubChem CID>
45267435

>  <Formula>
C18H19ClN4

>  <Molecular Weight>
326.828000

>  <IUPAC Name>
7-chloro-3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=CNC3=C2C=CN=C3Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CC2=CNC3=C2C=CN=C3Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C18H19ClN4/c19-18-17-16(6-7-20-18)14(12-21-17)13-22-8-10-23(11-9-22)15-4-2-1-3-5-15/h1-7,12,21H,8-11,13H2

>  <InChI Key>
CIQQYYDWFNUHDM-UHFFFAOYSA-N

