
 CHEMBL52612

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.7641    1.3810   -0.1419 C   0  0  0  0  0
   -0.7719    1.1766   -0.1024 C   0  0  0  0  0
   -1.1551    0.0206   -0.9426 N   0  0  0  0  0
   -0.4181   -1.2086   -0.5810 C   0  0  0  0  0
    1.1073   -0.9424   -0.6231 C   0  0  0  0  0
    1.5717    0.1889    0.2206 N   0  0  0  0  0
    1.4600   -0.0915    1.6624 C   0  0  0  0  0
    2.4329   -1.1409    2.1576 C   0  0  0  0  0
    3.7709   -0.8068    2.4108 C   0  0  0  0  0
    4.6634   -1.7678    2.8895 C   0  0  0  0  0
    4.2324   -3.0760    3.1038 C   0  0  0  0  0
    2.9092   -3.4245    2.8413 C   0  0  0  0  0
    2.0124   -2.4619    2.3751 C   0  0  0  0  0
   -2.5518   -0.1483   -0.9650 C   0  0  0  0  0
   -3.4005    0.6742   -1.7343 C   0  0  0  0  0
   -4.7914    0.5351   -1.5761 C   0  0  0  0  0
   -5.3026   -0.4179   -0.7055 C   0  0  0  0  0
   -4.4067   -1.2051   -0.0169 C   0  0  0  0  0
   -3.0672   -1.0864   -0.1273 N   0  0  0  0  0
   -2.9194    1.6101   -2.7020 N   0  0  0  0  0
   -3.6082    2.7195   -3.1716 C   0  0  0  0  0
   -2.8377    3.3793   -4.1040 C   0  0  0  0  0
   -1.6391    2.6550   -4.2401 C   0  0  0  0  0
   -1.7163    1.5789   -3.3846 C   0  0  0  0  0
    1.0479    1.6779   -1.1607 H   0  0  0  0  0
    1.0384    2.2292    0.4971 H   0  0  0  0  0
   -1.2434    2.0992   -0.4609 H   0  0  0  0  0
   -1.1027    1.0248    0.9334 H   0  0  0  0  0
   -0.6952   -1.5678    0.4178 H   0  0  0  0  0
   -0.6503   -2.0034   -1.3010 H   0  0  0  0  0
    1.6499   -1.8618   -0.3791 H   0  0  0  0  0
    1.3875   -0.7155   -1.6609 H   0  0  0  0  0
    0.4420   -0.3695    1.9599 H   0  0  0  0  0
    1.6813    0.8268    2.2244 H   0  0  0  0  0
    4.1204    0.2084    2.2374 H   0  0  0  0  0
    5.6960   -1.4958    3.0924 H   0  0  0  0  0
    4.9287   -3.8243    3.4723 H   0  0  0  0  0
    2.5744   -4.4460    2.9997 H   0  0  0  0  0
    0.9821   -2.7489    2.1771 H   0  0  0  0  0
   -5.4977    1.1185   -2.1594 H   0  0  0  0  0
   -6.3714   -0.5552   -0.5861 H   0  0  0  0  0
   -4.7476   -1.9760    0.6681 H   0  0  0  0  0
   -4.5794    2.9851   -2.7799 H   0  0  0  0  0
   -3.1159    4.2853   -4.6265 H   0  0  0  0  0
   -0.8090    2.8780   -4.8978 H   0  0  0  0  0
   -1.0124    0.7724   -3.2346 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
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 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52612

>  <PubChem CID>
10519608

>  <Formula>
C20H22N4

>  <Molecular Weight>
318.424000

>  <IUPAC Name>
1-benzyl-4-(3-pyrrol-1-ylpyridin-2-yl)piperazine

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=CC=C2)C3=C(C=CC=N3)N4C=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=CC=C2)C3=C(C=CC=N3)N4C=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H22N4/c1-2-7-18(8-3-1)17-22-13-15-24(16-14-22)20-19(9-6-10-21-20)23-11-4-5-12-23/h1-12H,13-17H2

>  <InChI Key>
FMWXWOAWFBYPCO-UHFFFAOYSA-N

