
 CHEMBL16035

 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.5381    0.7320   -2.4218 C   0  0  0  0  0
   -0.8114    0.0182   -3.4668 N   0  0  0  0  0
   -0.1756    0.9440   -4.4317 C   0  0  0  0  0
    1.0549    1.7241   -3.9049 C   0  0  0  0  0
    2.0696    0.8106   -3.3373 N   0  0  0  0  0
    1.5097   -0.1620   -2.3760 C   0  0  0  0  0
    0.2277   -0.8670   -2.8932 C   0  0  0  0  0
    3.0681    0.4096   -4.2446 C   0  0  0  0  0
    3.9995    1.3427   -4.7719 C   0  0  0  0  0
    4.9616    0.9244   -5.7025 C   0  0  0  0  0
    5.0171   -0.4085   -6.1217 C   0  0  0  0  0
    4.1304   -1.3479   -5.5998 C   0  0  0  0  0
    3.1810   -0.9280   -4.6668 C   0  0  0  0  0
    4.2169   -2.6761   -6.0702 N   0  0  0  0  0
    3.5639   -3.7838   -5.5674 C   0  0  0  0  0
    2.8578   -3.8338   -4.5667 O   0  0  0  0  0
    3.8078   -4.9008   -6.3394 N   0  0  0  0  0
    3.3840   -6.2180   -5.8922 C   0  0  0  0  0
    4.3123   -6.8219   -4.8273 C   0  0  0  0  0
    5.7305   -6.9423   -5.3061 C   0  0  0  0  0
    6.2772   -8.0026   -6.0037 C   0  0  0  0  0
    7.5811   -7.7011   -6.2930 N   0  0  0  0  0
    7.8993   -6.4521   -5.8097 C   0  0  0  0  0
    6.7668   -5.9665   -5.1542 C   0  0  0  0  0
    6.8356   -4.6997   -4.5386 C   0  0  0  0  0
    8.0195   -3.9719   -4.6302 C   0  0  0  0  0
    9.1302   -4.4655   -5.2980 C   0  0  0  0  0
    9.0953   -5.7279   -5.8991 C   0  0  0  0  0
    8.0842   -2.7562   -4.0676 F   0  0  0  0  0
    3.9072    2.6326   -4.3003 O   0  0  0  0  0
    4.8848    3.5684   -4.7288 C   0  0  0  0  0
   -2.0401    0.0197   -1.7580 H   0  0  0  0  0
   -2.3264    1.3513   -2.8635 H   0  0  0  0  0
   -0.8993    1.3751   -1.8088 H   0  0  0  0  0
   -0.9221    1.6539   -4.8086 H   0  0  0  0  0
    0.1340    0.3532   -5.3042 H   0  0  0  0  0
    1.4488    2.3448   -4.7176 H   0  0  0  0  0
    0.7408    2.4194   -3.1171 H   0  0  0  0  0
    2.2591   -0.9026   -2.0717 H   0  0  0  0  0
    1.2586    0.3906   -1.4618 H   0  0  0  0  0
    0.4907   -1.5897   -3.6723 H   0  0  0  0  0
   -0.1990   -1.4723   -2.0836 H   0  0  0  0  0
    5.6873    1.6134   -6.1212 H   0  0  0  0  0
    5.7734   -0.6969   -6.8460 H   0  0  0  0  0
    2.4787   -1.6540   -4.2878 H   0  0  0  0  0
    4.8845   -2.8475   -6.8051 H   0  0  0  0  0
    4.6113   -4.8799   -6.9476 H   0  0  0  0  0
    3.3546   -6.8573   -6.7818 H   0  0  0  0  0
    2.3662   -6.1481   -5.4930 H   0  0  0  0  0
    3.9371   -7.8153   -4.5513 H   0  0  0  0  0
    4.2849   -6.2149   -3.9147 H   0  0  0  0  0
    5.8476   -8.9436   -6.3236 H   0  0  0  0  0
    8.2191   -8.3001   -6.7965 H   0  0  0  0  0
    5.9895   -4.2825   -4.0021 H   0  0  0  0  0
   10.0334   -3.8626   -5.3442 H   0  0  0  0  0
    9.9640   -6.1236   -6.4141 H   0  0  0  0  0
    4.6885    4.5154   -4.2166 H   0  0  0  0  0
    4.8058    3.7520   -5.8052 H   0  0  0  0  0
    5.8949    3.2474   -4.4537 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
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 15 16  2  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
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 26 29  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 30 31  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL16035

>  <PubChem CID>
10502495

>  <Formula>
C23H28FN5O2

>  <Molecular Weight>
425.508000

>  <IUPAC Name>
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)NCCC3=CNC4=C3C=C(C=C4)F)OC

>  <Isomeric SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)NCCC3=CNC4=C3C=C(C=C4)F)OC

>  <InChI Std. ID>
InChI=1S/C23H28FN5O2/c1-28-9-11-29(12-10-28)21-14-18(4-6-22(21)31-2)27-23(30)25-8-7-16-15-26-20-5-3-17(24)13-19(16)20/h3-6,13-15,26H,7-12H2,1-2H3,(H2,25,27,30)

>  <InChI Key>
NOZFNNNSDDCCDK-UHFFFAOYSA-N

