
 CHEMBL72949

 93 96  0  0  0  0  0  0  0  0999 V2000
    5.4001   11.8683    8.2914 C   0  0  0  0  0
    6.0866   10.6758    7.6463 C   0  0  0  0  0
    6.6050   11.0119    6.2479 C   0  0  0  0  0
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    8.3041    6.5387    2.6115 C   0  0  0  0  0
    8.7064    6.8393    1.2341 N   0  0  0  0  0
    7.6380    6.8536    0.2418 C   0  0  0  0  0
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    5.0406   11.6023    9.2905 H   0  0  0  0  0
    4.5405   12.1942    7.6972 H   0  0  0  0  0
    6.0901   12.7120    8.3913 H   0  0  0  0  0
    5.3768    9.8422    7.5896 H   0  0  0  0  0
    6.9179   10.3504    8.2824 H   0  0  0  0  0
    7.3274   11.8348    6.3087 H   0  0  0  0  0
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    9.3551    8.6446    4.1342 H   0  0  0  0  0
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    6.6997    7.9945    2.7445 H   0  0  0  0  0
    7.2386    7.3285    4.2802 H   0  0  0  0  0
    7.6380    5.6684    2.5777 H   0  0  0  0  0
    9.1734    6.2361    3.2064 H   0  0  0  0  0
    6.9478    7.6681    0.4769 H   0  0  0  0  0
    7.1036    5.8997    0.2876 H   0  0  0  0  0
    7.9947    6.9998   -0.7753 H   0  0  0  0  0
   10.1674    8.5864   -0.5936 H   0  0  0  0  0
    9.9339    6.9527   -1.1870 H   0  0  0  0  0
   12.2898    9.4184   -0.3090 H   0  0  0  0  0
   13.2584    3.1550   -0.9152 H   0  0  0  0  0
   13.5815    4.0869   -2.3772 H   0  0  0  0  0
   11.5034    1.2837   -1.0165 H   0  0  0  0  0
   10.6809   -0.5627   -2.4617 H   0  0  0  0  0
   12.0244    1.5227   -5.9525 H   0  0  0  0  0
   12.8531    3.3871   -4.5423 H   0  0  0  0  0
   15.8698    9.1816    0.4832 H   0  0  0  0  0
   14.6041   10.3327    0.1574 H   0  0  0  0  0
   17.3982    8.4900   -1.5186 H   0  0  0  0  0
   14.1116   11.1641   -2.0991 H   0  0  0  0  0
   18.5004    8.9690   -4.9322 H   0  0  0  0  0
   18.5705    7.9135   -3.5014 H   0  0  0  0  0
   20.3120    7.8512   -5.1516 H   0  0  0  0  0
   21.8215    7.5190   -4.3155 H   0  0  0  0  0
   22.2436    8.1537   -6.7053 H   0  0  0  0  0
   21.3357    9.6345   -6.4883 H   0  0  0  0  0
   23.8352   11.1322   -4.1701 H   0  0  0  0  0
   22.3009   11.4402   -4.9547 H   0  0  0  0  0
   22.7882    9.3368   -2.7698 H   0  0  0  0  0
   21.9004   10.8504   -2.6135 H   0  0  0  0  0
   25.2219    9.3507   -4.9985 H   0  0  0  0  0
   24.5622    8.1103   -6.0506 H   0  0  0  0  0
   24.0846    8.1587   -4.3443 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL72949

>  <PubChem CID>
44374849

>  <Formula>
C34H46FN7O4S

>  <Molecular Weight>
667.845000

>  <IUPAC Name>
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxopyrimidin-5-yl]methyl]-4-oxopyrimidin-1-yl]-N-methyl-N-octylacetamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCN(C)C(=O)CN1C=C(C(=O)N=C1SCC2=CC=C(C=C2)F)CC3=CN(C(=O)N=C3)CC(=O)N4CCN(CC4)C

>  <Isomeric SMILES>
CCCCCCCCN(C)C(=O)CN1C=C(C(=O)N=C1SCC2=CC=C(C=C2)F)CC3=CN(C(=O)N=C3)CC(=O)N4CCN(CC4)C

>  <InChI Std. ID>
InChI=1S/C34H46FN7O4S/c1-4-5-6-7-8-9-14-39(3)30(43)23-42-22-28(32(45)37-34(42)47-25-26-10-12-29(35)13-11-26)19-27-20-36-33(46)41(21-27)24-31(44)40-17-15-38(2)16-18-40/h10-13,20-22H,4-9,14-19,23-25H2,1-3H3

>  <InChI Key>
CRBYNKYIKPZMAP-UHFFFAOYSA-N

