
 CHEMBL560932

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.5717    2.2028    3.3782 C   0  0  0  0  0
    2.3983    2.5718    1.9139 C   0  0  0  0  0
    2.7900    1.4456    0.9486 C   0  0  0  0  0
    4.1979    1.0549    1.0368 N   0  0  0  0  0
    4.4956   -0.2515    1.6308 C   0  0  0  0  0
    4.4835   -1.3596    0.5769 C   0  0  0  0  0
    4.8229   -2.7116    1.1818 C   0  0  0  0  0
    5.1426    1.9340    0.5330 C   0  0  0  0  0
    4.8527    3.0356    0.0709 O   0  0  0  0  0
    6.4410    1.5083    0.6073 N   0  0  0  0  0
    7.4828    2.3875    0.1295 C   0  0  0  0  0
    8.8720    1.8369    0.3434 C   0  0  0  0  0
    9.2043    1.0774    1.4784 C   0  0  0  0  0
   10.5287    0.6325    1.6603 C   0  0  0  0  0
   11.5051    0.9374    0.7111 C   0  0  0  0  0
   11.2015    1.7512   -0.3942 C   0  0  0  0  0
    9.8809    2.1818   -0.5622 C   0  0  0  0  0
   12.6814    0.3450    1.1756 N   0  0  0  0  0
   12.5116   -0.2069    2.4105 N   0  0  0  0  0
   11.2124   -0.0749    2.6634 C   0  0  0  0  0
   13.9637    0.2659    0.5513 C   0  0  0  0  0
   15.0982    0.0390    1.3509 C   0  0  0  0  0
   16.3696   -0.0073    0.7748 C   0  0  0  0  0
   16.5058    0.1462   -0.5984 C   0  0  0  0  0
   15.3925    0.3308   -1.4089 C   0  0  0  0  0
   14.1178    0.3847   -0.8373 C   0  0  0  0  0
   17.7242    0.1033   -1.1518 F   0  0  0  0  0
    2.2597    3.0383    4.0130 H   0  0  0  0  0
    3.6165    1.9795    3.6130 H   0  0  0  0  0
    1.9621    1.3325    3.6380 H   0  0  0  0  0
    2.9812    3.4761    1.7079 H   0  0  0  0  0
    1.3478    2.8322    1.7370 H   0  0  0  0  0
    2.6002    1.7818   -0.0786 H   0  0  0  0  0
    2.1567    0.5673    1.1164 H   0  0  0  0  0
    3.7571   -0.4563    2.4148 H   0  0  0  0  0
    5.4716   -0.2138    2.1266 H   0  0  0  0  0
    5.2000   -1.1334   -0.2211 H   0  0  0  0  0
    3.4965   -1.4128    0.1025 H   0  0  0  0  0
    5.8217   -2.7015    1.6296 H   0  0  0  0  0
    4.8058   -3.4871    0.4093 H   0  0  0  0  0
    4.1004   -2.9878    1.9562 H   0  0  0  0  0
    6.5796    0.5267    0.4261 H   0  0  0  0  0
    7.3928    3.3545    0.6396 H   0  0  0  0  0
    7.3015    2.5488   -0.9403 H   0  0  0  0  0
    8.4545    0.8569    2.2343 H   0  0  0  0  0
   11.9585    2.0877   -1.0939 H   0  0  0  0  0
    9.6491    2.8198   -1.4152 H   0  0  0  0  0
   10.8170   -0.4762    3.5878 H   0  0  0  0  0
   15.0074   -0.0743    2.4304 H   0  0  0  0  0
   17.2506   -0.1599    1.3902 H   0  0  0  0  0
   15.5221    0.4194   -2.4832 H   0  0  0  0  0
   13.2692    0.4629   -1.5080 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL560932

>  <PubChem CID>
45268404

>  <Formula>
C21H25FN4O

>  <Molecular Weight>
368.456000

>  <IUPAC Name>
3-[[1-(4-fluorophenyl)indazol-5-yl]methyl]-1,1-dipropylurea

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN(CCC)C(=O)NCC1=CC2=C(C=C1)N(N=C2)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
CCCN(CCC)C(=O)NCC1=CC2=C(C=C1)N(N=C2)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C21H25FN4O/c1-3-11-25(12-4-2)21(27)23-14-16-5-10-20-17(13-16)15-24-26(20)19-8-6-18(22)7-9-19/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,23,27)

>  <InChI Key>
BKYPFBBGDSHHFU-UHFFFAOYSA-N

