
 CHEMBL180233

 85 88  0  0  0  0  0  0  0  0999 V2000
    4.1333    4.6839   13.1426 C   0  0  0  0  0
    4.8158    5.4707   12.0318 C   0  0  0  0  0
    6.2885    5.0995   11.9188 C   0  0  0  0  0
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    3.1653    5.9213   10.3736 C   0  0  0  0  0
    2.7383    6.8801   11.0028 O   0  0  0  0  0
    2.6908    5.4994    9.1614 N   0  0  0  0  0
    1.7105    6.1977    8.3458 C   0  0  0  0  0
    2.3099    6.6615    7.0212 C   0  0  0  0  0
    1.3604    7.4723    6.2548 C   0  0  0  0  0
    0.6144    8.1307    5.5849 C   0  0  0  0  0
   -0.2206    8.8993    4.7217 C   0  0  0  0  0
    0.1560    9.0657    3.3893 C   0  0  0  0  0
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   -5.7506   19.8874    3.3213 C   0  0  0  0  0
   -6.3380   19.2600    6.8466 F   0  0  0  0  0
   -7.1929   19.3607    0.5731 C   0  0  0  0  0
   -6.8737   20.3931   -0.3280 C   0  0  0  0  0
   -7.8749   21.1502   -0.9427 C   0  0  0  0  0
   -9.2035   20.9320   -0.6086 C   0  0  0  0  0
   -9.5513   19.9686    0.3267 C   0  0  0  0  0
   -8.5541   19.1778    0.9033 C   0  0  0  0  0
  -10.1612   21.6659   -1.1900 F   0  0  0  0  0
    3.2731    4.3850    8.5206 O   0  0  0  0  0
    3.0736    4.9519   13.2103 H   0  0  0  0  0
    4.6028    4.8761   14.1118 H   0  0  0  0  0
    4.1714    3.6076   12.9402 H   0  0  0  0  0
    4.7452    6.5470   12.2286 H   0  0  0  0  0
    6.4109    4.0323   11.7030 H   0  0  0  0  0
    6.8310    5.3384   12.8381 H   0  0  0  0  0
    6.7527    5.6423   11.0879 H   0  0  0  0  0
    1.3244    7.0556    8.9093 H   0  0  0  0  0
    0.8731    5.5123    8.1725 H   0  0  0  0  0
    2.6034    5.7919    6.4204 H   0  0  0  0  0
    3.2249    7.2375    7.2019 H   0  0  0  0  0
    1.0779    8.6230    3.0193 H   0  0  0  0  0
   -0.3047    9.9228    1.4994 H   0  0  0  0  0
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   -1.6951    9.3605    6.2315 H   0  0  0  0  0
   -2.8592    9.9715    0.5480 H   0  0  0  0  0
   -1.5711   11.2162    0.4597 H   0  0  0  0  0
   -4.5529   11.8227    0.5670 H   0  0  0  0  0
   -3.5802   11.7737   -0.9140 H   0  0  0  0  0
   -2.1046   13.5907    0.0313 H   0  0  0  0  0
   -3.1083   13.6212    1.4852 H   0  0  0  0  0
   -5.1157   14.1646    0.0461 H   0  0  0  0  0
   -4.0644   14.1335   -1.3697 H   0  0  0  0  0
   -2.9890   15.8169    1.8105 H   0  0  0  0  0
   -4.7527   15.8921    1.7515 H   0  0  0  0  0
   -3.7239   18.0451    2.4819 H   0  0  0  0  0
   -2.7442   18.1027    1.0599 H   0  0  0  0  0
   -5.3968   18.5764   -1.3873 H   0  0  0  0  0
   -3.6852   18.4587   -1.1336 H   0  0  0  0  0
   -5.7682   16.2582   -0.7683 H   0  0  0  0  0
   -4.5323   16.3845   -2.0190 H   0  0  0  0  0
   -6.4796   17.4201    1.0465 H   0  0  0  0  0
   -6.9834   16.7026    3.2029 H   0  0  0  0  0
   -7.0756   17.0807    5.6511 H   0  0  0  0  0
   -5.4803   21.0216    5.1411 H   0  0  0  0  0
   -5.3760   20.6824    2.6793 H   0  0  0  0  0
   -5.8376   20.6109   -0.5775 H   0  0  0  0  0
   -7.6222   21.9098   -1.6753 H   0  0  0  0  0
  -10.5929   19.8372    0.6013 H   0  0  0  0  0
   -8.8468   18.4269    1.6347 H   0  0  0  0  0
    4.0219    4.1748    9.1157 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL180233

>  <PubChem CID>
44389292

>  <Formula>
C35H41F2N3O4

>  <Molecular Weight>
605.727000

>  <IUPAC Name>
propan-2-yl N-[4-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)OC(=O)N(CCC#CC1=CC=C(C=C1)OCCCCN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)O

>  <Isomeric SMILES>
CC(C)OC(=O)N(CCC#CC1=CC=C(C=C1)OCCCCN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)O

>  <InChI Std. ID>
InChI=1S/C35H41F2N3O4/c1-27(2)44-35(41)40(42)21-4-3-7-28-8-18-33(19-9-28)43-26-6-5-20-38-22-24-39(25-23-38)34(29-10-14-31(36)15-11-29)30-12-16-32(37)17-13-30/h8-19,27,34,42H,4-6,20-26H2,1-2H3

>  <InChI Key>
AITHPZKEMCVCDZ-UHFFFAOYSA-N

