
 CHEMBL390290

 62 65  0  0  0  0  0  0  0  0999 V2000
    6.7371   12.6587    3.7026 C   0  0  0  0  0
    6.0670   12.3787    2.3776 C   0  0  0  0  0
    5.4494   13.2848    1.8136 O   0  0  0  0  0
    6.1797   11.0462    1.7956 C   0  0  0  0  0
    5.6320   10.6221    0.6020 C   0  0  0  0  0
    5.9536    9.2656    0.3075 C   0  0  0  0  0
    6.7885    8.6812    1.2493 C   0  0  0  0  0
    7.0375    9.7825    2.5545 S   0  0  0  0  0
    7.3641    7.3529    1.2177 C   0  0  0  0  0
    8.5904    7.1703    1.7511 C   0  0  0  0  0
    9.3607    5.8816    1.7523 C   0  0  0  0  0
    8.8595    4.8248    0.7578 C   0  0  0  0  0
    7.3274    4.8200    0.6509 C   0  0  0  0  0
    6.6550    6.1918    0.5419 C   0  0  0  0  0
    9.5975    4.8026   -0.5359 N   0  0  0  0  0
    9.3356    5.8411   -1.5534 C   0  0  0  0  0
   10.2604    7.0753   -1.4463 C   0  0  0  0  0
    9.8913    8.1597   -2.3729 N   0  0  0  0  0
    8.6020    8.7743   -2.0435 C   0  0  0  0  0
    8.6250   10.0547   -2.8531 C   0  0  0  0  0
   10.0809   10.4910   -2.8073 C   0  0  0  0  0
   10.8512    9.2728   -2.3027 C   0  0  0  0  0
   10.8045    4.0758   -0.5399 C   0  0  0  0  0
   11.3048    3.6467    0.4961 O   0  0  0  0  0
   11.3162    3.8518   -1.7998 N   0  0  0  0  0
   12.5440    3.2349   -2.1210 C   0  0  0  0  0
   13.5934    3.0757   -1.2103 C   0  0  0  0  0
   14.7804    2.4536   -1.6109 C   0  0  0  0  0
   14.9202    1.9948   -2.9178 C   0  0  0  0  0
   13.8904    2.1586   -3.8359 C   0  0  0  0  0
   12.7063    2.7851   -3.4393 C   0  0  0  0  0
   16.0500    1.3922   -3.3191 F   0  0  0  0  0
   16.0656    2.2684   -0.4791 Cl  0  0  0  0  0
    7.8190   12.5260    3.6170 H   0  0  0  0  0
    6.3283   12.0080    4.4810 H   0  0  0  0  0
    6.5452   13.6960    3.9945 H   0  0  0  0  0
    5.0344   11.2649   -0.0346 H   0  0  0  0  0
    5.6256    8.7595   -0.5923 H   0  0  0  0  0
    9.1293    7.9909    2.2197 H   0  0  0  0  0
   10.4210    6.0977    1.5780 H   0  0  0  0  0
    9.2939    5.4744    2.7698 H   0  0  0  0  0
    9.0964    3.8541    1.2178 H   0  0  0  0  0
    6.9400    4.3507    1.5666 H   0  0  0  0  0
    6.9988    4.1776   -0.1749 H   0  0  0  0  0
    5.6444    6.1060    0.9631 H   0  0  0  0  0
    6.5046    6.4365   -0.5155 H   0  0  0  0  0
    8.2876    6.1181   -1.4991 H   0  0  0  0  0
    9.4555    5.4066   -2.5514 H   0  0  0  0  0
   11.2839    6.7532   -1.6762 H   0  0  0  0  0
   10.2835    7.4477   -0.4180 H   0  0  0  0  0
    8.5455    9.0174   -0.9786 H   0  0  0  0  0
    7.7485    8.1496   -2.3218 H   0  0  0  0  0
    8.3261    9.8584   -3.8898 H   0  0  0  0  0
    7.9507   10.8139   -2.4447 H   0  0  0  0  0
   10.4189   10.8065   -3.7995 H   0  0  0  0  0
   10.2095   11.3356   -2.1209 H   0  0  0  0  0
   11.7363    9.0763   -2.9154 H   0  0  0  0  0
   11.1812    9.4615   -1.2729 H   0  0  0  0  0
   10.6344    3.8803   -2.5411 H   0  0  0  0  0
   13.5118    3.4352   -0.1889 H   0  0  0  0  0
   14.0144    1.7982   -4.8523 H   0  0  0  0  0
   11.9107    2.9036   -4.1710 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL390290

>  <PubChem CID>
44424268

>  <Formula>
C25H29ClFN3O2S

>  <Molecular Weight>
490.034000

>  <IUPAC Name>
1-[4-(5-acetylthiophen-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=CC=C(S1)C2=CCC(CC2)N(CCN3CCCC3)C(=O)NC4=CC(=C(C=C4)F)Cl

>  <Isomeric SMILES>
CC(=O)C1=CC=C(S1)C2=CCC(CC2)N(CCN3CCCC3)C(=O)NC4=CC(=C(C=C4)F)Cl

>  <InChI Std. ID>
InChI=1S/C25H29ClFN3O2S/c1-17(31)23-10-11-24(33-23)18-4-7-20(8-5-18)30(15-14-29-12-2-3-13-29)25(32)28-19-6-9-22(27)21(26)16-19/h4,6,9-11,16,20H,2-3,5,7-8,12-15H2,1H3,(H,28,32)

>  <InChI Key>
JPJRQKREDRIUHQ-UHFFFAOYSA-N

