
 CHEMBL340641

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.7475   -1.2683    1.4898 C   0  0  0  0  0
    4.1259   -1.2456   -0.0097 C   0  0  0  0  0
    3.4952   -2.3922   -0.6950 N   0  0  0  0  0
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    1.6837   -2.4034    1.0031 C   0  0  0  0  0
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    2.1169    1.1663    2.3396 C   0  0  0  0  0
    2.0395    0.8997    3.8481 C   0  0  0  0  0
    2.6101    2.0457    4.6820 C   0  0  0  0  0
    4.0396    2.1746    4.5037 N   0  0  0  0  0
    4.6188    3.1403    3.7102 C   0  0  0  0  0
    4.0013    4.0507    3.1696 O   0  0  0  0  0
    6.0977    2.9873    3.5294 C   0  0  0  0  0
    6.8155    3.9930    2.8968 C   0  0  0  0  0
    8.1936    3.8267    2.7291 C   0  0  0  0  0
    8.9839    4.8092    2.1130 C   0  0  0  0  0
   10.3578    4.6199    1.9549 C   0  0  0  0  0
   10.9574    3.4464    2.4059 C   0  0  0  0  0
   10.1861    2.4600    3.0213 C   0  0  0  0  0
    8.8020    2.6411    3.1925 C   0  0  0  0  0
    7.9813    1.6936    3.8118 C   0  0  0  0  0
    6.6480    1.8325    3.9988 N   0  0  0  0  0
    4.1409   -2.9178   -1.8111 C   0  0  0  0  0
    3.6012   -3.0938   -3.1064 C   0  0  0  0  0
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    5.6425   -4.1370   -3.8967 C   0  0  0  0  0
    6.2125   -3.9708   -2.6452 C   0  0  0  0  0
    5.4660   -3.3758   -1.6240 C   0  0  0  0  0
    6.5444   -4.8814   -5.1572 Cl  0  0  0  0  0
    2.0373   -2.5192   -3.5868 Cl  0  0  0  0  0
    4.1790   -2.1750    1.9361 H   0  0  0  0  0
    4.2415   -0.4408    2.0088 H   0  0  0  0  0
    5.2189   -1.2608   -0.0818 H   0  0  0  0  0
    3.7931   -0.3110   -0.4778 H   0  0  0  0  0
    1.5510   -1.6148   -1.0167 H   0  0  0  0  0
    1.6347   -3.3945   -0.9050 H   0  0  0  0  0
    0.5932   -2.3944    1.1237 H   0  0  0  0  0
    2.0213   -3.3414    1.4637 H   0  0  0  0  0
    0.5471   -0.1305    1.6967 H   0  0  0  0  0
    1.7024    0.2606    0.4317 H   0  0  0  0  0
    1.5062    2.0467    2.1030 H   0  0  0  0  0
    3.1388    1.4219    2.0422 H   0  0  0  0  0
    2.5789   -0.0204    4.1016 H   0  0  0  0  0
    0.9908    0.7451    4.1291 H   0  0  0  0  0
    2.4445    1.8415    5.7451 H   0  0  0  0  0
    2.1112    2.9891    4.4364 H   0  0  0  0  0
    4.6607    1.4468    4.8480 H   0  0  0  0  0
    6.3071    4.8872    2.5484 H   0  0  0  0  0
    8.5347    5.7335    1.7537 H   0  0  0  0  0
   10.9593    5.3903    1.4795 H   0  0  0  0  0
   12.0276    3.3011    2.2795 H   0  0  0  0  0
   10.6714    1.5503    3.3688 H   0  0  0  0  0
    8.3939    0.7608    4.1895 H   0  0  0  0  0
    3.9078   -3.8283   -5.1200 H   0  0  0  0  0
    7.2250   -4.3103   -2.4449 H   0  0  0  0  0
    5.9247   -3.3043   -0.6392 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL340641

>  <PubChem CID>
11091738

>  <Formula>
C24H26Cl2N4O

>  <Molecular Weight>
457.399000

>  <IUPAC Name>
N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3C=N2)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3C=N2)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C24H26Cl2N4O/c25-20-7-8-23(21(26)16-20)30-13-11-29(12-14-30)10-4-3-9-27-24(31)22-15-18-5-1-2-6-19(18)17-28-22/h1-2,5-8,15-17H,3-4,9-14H2,(H,27,31)

>  <InChI Key>
BJILZOKLMRTDFN-UHFFFAOYSA-N

