
 CHEMBL343657

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.7749    1.2022   -0.4311 C   0  0  0  0  0
   -0.7622    1.2740   -0.4916 C   0  0  0  0  0
   -1.3811    0.1175   -1.1829 N   0  0  0  0  0
   -0.7293   -1.1986   -0.9639 C   0  0  0  0  0
    0.8113   -1.1257   -0.8178 C   0  0  0  0  0
    1.3208   -0.0708    0.0834 N   0  0  0  0  0
    0.9292   -0.3594    1.4755 C   0  0  0  0  0
    1.4030    0.7109    2.4107 C   0  0  0  0  0
    2.7091    1.0872    2.6713 C   0  0  0  0  0
    2.7303    2.1406    3.5668 N   0  0  0  0  0
    1.4141    2.4020    3.9027 C   0  0  0  0  0
    0.5862    1.5446    3.2143 C   0  0  0  0  0
    3.8869    2.8321    4.0467 C   0  0  0  0  0
    3.7570    3.9342    4.9063 C   0  0  0  0  0
    4.8895    4.6152    5.3642 C   0  0  0  0  0
    6.1603    4.2046    4.9732 C   0  0  0  0  0
    6.3021    3.1118    4.1232 C   0  0  0  0  0
    5.1737    2.4277    3.6599 C   0  0  0  0  0
   -2.7959    0.1059   -1.2387 C   0  0  0  0  0
   -3.5136   -1.0269   -1.6673 C   0  0  0  0  0
   -4.9154   -1.0543   -1.7107 C   0  0  0  0  0
   -5.6480    0.0650   -1.3429 C   0  0  0  0  0
   -4.9767    1.2134   -0.9489 C   0  0  0  0  0
   -3.5754    1.2317   -0.9098 C   0  0  0  0  0
    1.1720    1.3569   -1.4442 H   0  0  0  0  0
    1.1579    2.0530    0.1443 H   0  0  0  0  0
   -1.0079    2.1978   -1.0296 H   0  0  0  0  0
   -1.1579    1.3559    0.5281 H   0  0  0  0  0
   -1.1513   -1.6742   -0.0696 H   0  0  0  0  0
   -0.9198   -1.8575   -1.8188 H   0  0  0  0  0
    1.1913   -2.1045   -0.4984 H   0  0  0  0  0
    1.2467   -0.9614   -1.8132 H   0  0  0  0  0
    1.3907   -1.3050    1.7885 H   0  0  0  0  0
   -0.1532   -0.4855    1.5926 H   0  0  0  0  0
    3.6142    0.6843    2.2423 H   0  0  0  0  0
    1.1480    3.1758    4.6062 H   0  0  0  0  0
   -0.4946    1.5295    3.2792 H   0  0  0  0  0
    2.7907    4.3011    5.2362 H   0  0  0  0  0
    4.7754    5.4704    6.0258 H   0  0  0  0  0
    7.0387    4.7360    5.3294 H   0  0  0  0  0
    7.2937    2.7884    3.8165 H   0  0  0  0  0
    5.3411    1.5817    3.0012 H   0  0  0  0  0
   -3.0026   -1.9273   -1.9901 H   0  0  0  0  0
   -5.4265   -1.9553   -2.0390 H   0  0  0  0  0
   -6.7333    0.0469   -1.3734 H   0  0  0  0  0
   -5.5350    2.1032   -0.6710 H   0  0  0  0  0
   -3.1183    2.1661   -0.5997 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 19  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 12  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL343657

>  <PubChem CID>
10567507

>  <Formula>
C21H23N3

>  <Molecular Weight>
317.436000

>  <IUPAC Name>
1-phenyl-4-[(1-phenylpyrrol-3-yl)methyl]piperazine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C21H23N3/c1-3-7-20(8-4-1)23-15-13-22(14-16-23)17-19-11-12-24(18-19)21-9-5-2-6-10-21/h1-12,18H,13-17H2

>  <InChI Key>
NJUJKEDBUFPIDQ-UHFFFAOYSA-N

