
 CHEMBL28997

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.7096    1.1264   -0.2814 C   0  0  0  0  0
   -0.8403    1.1651   -0.2227 C   0  0  0  0  0
   -1.4208   -0.0410   -0.8528 N   0  0  0  0  0
   -0.8452   -1.3046   -0.3557 C   0  0  0  0  0
    0.6949   -1.2655   -0.4715 C   0  0  0  0  0
    1.3444   -0.1202    0.2151 N   0  0  0  0  0
    1.2580   -0.1975    1.6823 C   0  0  0  0  0
    2.0000   -1.3936    2.1993 C   0  0  0  0  0
    3.3499   -1.6693    2.0360 C   0  0  0  0  0
    3.6254   -2.8662    2.6423 N   0  0  0  0  0
    2.4902   -3.3704    3.2100 C   0  0  0  0  0
    1.4527   -2.4778    2.9615 C   0  0  0  0  0
    0.1856   -2.8165    3.4691 C   0  0  0  0  0
    0.0668   -4.0132    4.1775 C   0  0  0  0  0
    1.1917   -4.8095    4.3481 C   0  0  0  0  0
    2.4309   -4.5342    3.8832 N   0  0  0  0  0
   -2.8104    0.0225   -1.0131 C   0  0  0  0  0
   -3.7134   -0.7309   -0.2494 C   0  0  0  0  0
   -5.0935   -0.6417   -0.4672 C   0  0  0  0  0
   -5.5783    0.1973   -1.4609 C   0  0  0  0  0
   -4.7122    0.9547   -2.2339 C   0  0  0  0  0
   -3.3369    0.8694   -2.0049 C   0  0  0  0  0
   -6.8981    0.2732   -1.6766 F   0  0  0  0  0
    1.0158    1.2570   -1.3284 H   0  0  0  0  0
    1.1171    1.9940    0.2519 H   0  0  0  0  0
   -1.1731    2.0753   -0.7368 H   0  0  0  0  0
   -1.1734    1.2364    0.8203 H   0  0  0  0  0
   -1.1314   -1.4830    0.6868 H   0  0  0  0  0
   -1.2139   -2.1443   -0.9571 H   0  0  0  0  0
    1.1119   -2.2196   -0.1311 H   0  0  0  0  0
    0.9611   -1.2048   -1.5356 H   0  0  0  0  0
    0.2228   -0.2059    2.0387 H   0  0  0  0  0
    1.7319    0.6910    2.1199 H   0  0  0  0  0
    4.1245   -1.1184    1.5191 H   0  0  0  0  0
    4.5207   -3.3308    2.6767 H   0  0  0  0  0
   -0.6747   -2.1733    3.3208 H   0  0  0  0  0
   -0.8881   -4.3190    4.5906 H   0  0  0  0  0
    1.1167   -5.7452    4.8975 H   0  0  0  0  0
   -3.3668   -1.3893    0.5396 H   0  0  0  0  0
   -5.7872   -1.2241    0.1296 H   0  0  0  0  0
   -5.1049    1.5973   -3.0144 H   0  0  0  0  0
   -2.6604    1.4458   -2.6319 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 17  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
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL28997

>  <PubChem CID>
10267394

>  <Formula>
C18H19FN4

>  <Molecular Weight>
310.376000

>  <IUPAC Name>
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C18H19FN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)

>  <InChI Key>
HNCAIEASLRMRKM-UHFFFAOYSA-N

