
 CHEMBL2403026

 72 75  0  0  0  0  0  0  0  0999 V2000
    5.2560    0.1320   -2.9261 C   0  0  0  0  0
    3.9447    0.7604   -2.4944 C   0  0  0  0  0
    4.1617    1.8565   -1.5741 N   0  0  0  0  0
    3.0963    2.6080   -1.1235 C   0  0  0  0  0
    1.9281    2.2777   -1.3328 O   0  0  0  0  0
    3.4317    3.8495   -0.2697 C   0  0  0  0  0
    3.4608    3.4933    1.2508 C   0  0  0  0  0
    3.7636    4.6884    2.1653 C   0  0  0  0  0
    2.7148    5.7881    2.0399 C   0  0  0  0  0
    1.3231    5.3123    2.1957 N   0  0  0  0  0
    0.9835    3.9760    1.6526 C   0  0  0  0  0
    2.1167    2.9543    1.7664 C   0  0  0  0  0
    0.3246    6.3139    1.9722 C   0  0  0  0  0
    0.5976    7.6953    1.8352 C   0  0  0  0  0
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   -2.6388   10.5037    0.7834 C   0  0  0  0  0
   -1.6559   11.1975    1.0282 O   0  0  0  0  0
   -3.7547   11.1475    0.3058 N   0  0  0  0  0
   -5.0621   10.6322    0.2825 C   0  0  0  0  0
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   -5.4313   11.4974    2.6475 C   0  0  0  0  0
   -4.6669    9.8767   -2.1165 C   0  0  0  0  0
    1.8445    8.1810    1.9504 F   0  0  0  0  0
    4.6594    4.5960   -0.7975 C   0  0  0  0  0
    4.4762    5.5953   -1.7688 C   0  0  0  0  0
    5.5669    6.2792   -2.3061 C   0  0  0  0  0
    6.8580    5.9683   -1.8889 C   0  0  0  0  0
    7.0590    4.9763   -0.9319 C   0  0  0  0  0
    5.9685    4.2947   -0.3877 C   0  0  0  0  0
    5.0756   -0.6954   -3.6188 H   0  0  0  0  0
    5.8120   -0.2512   -2.0644 H   0  0  0  0  0
    5.8917    0.8677   -3.4313 H   0  0  0  0  0
    3.3051    0.0200   -2.0025 H   0  0  0  0  0
    3.4054    1.1471   -3.3660 H   0  0  0  0  0
    5.0621    2.3153   -1.6171 H   0  0  0  0  0
    2.5877    4.5305   -0.4410 H   0  0  0  0  0
    4.2197    2.7192    1.4235 H   0  0  0  0  0
    4.7543    5.1076    1.9623 H   0  0  0  0  0
    3.7995    4.3455    3.2084 H   0  0  0  0  0
    2.9406    6.5129    2.8313 H   0  0  0  0  0
    2.8437    6.2796    1.0682 H   0  0  0  0  0
    0.1423    3.5518    2.2134 H   0  0  0  0  0
    0.6735    4.0616    0.6041 H   0  0  0  0  0
    2.2291    2.6704    2.8223 H   0  0  0  0  0
    1.8367    2.0317    1.2466 H   0  0  0  0  0
   -0.0533    9.6671    1.4053 H   0  0  0  0  0
   -3.0656    6.5839    1.4910 H   0  0  0  0  0
   -1.3786    4.9586    2.0477 H   0  0  0  0  0
   -3.6564    8.7474    0.8258 H   0  0  0  0  0
   -3.6724   12.1263    0.5573 H   0  0  0  0  0
   -7.2842    9.1973   -1.8731 H   0  0  0  0  0
   -8.7775    9.5487    0.0536 H   0  0  0  0  0
   -7.9352   10.5931    2.1189 H   0  0  0  0  0
   -5.2699   12.5669    2.4794 H   0  0  0  0  0
   -4.4995   11.0371    2.9920 H   0  0  0  0  0
   -6.1588   11.3826    3.4581 H   0  0  0  0  0
   -4.4210   10.8611   -2.5283 H   0  0  0  0  0
   -5.1739    9.3043   -2.9009 H   0  0  0  0  0
   -3.7443    9.3423   -1.8719 H   0  0  0  0  0
    3.4757    5.8530   -2.1138 H   0  0  0  0  0
    5.4064    7.0555   -3.0504 H   0  0  0  0  0
    7.7070    6.5014   -2.3089 H   0  0  0  0  0
    8.0683    4.7354   -0.6075 H   0  0  0  0  0
    6.1579    3.5233    0.3553 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 32  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
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  9 10  1  0  0  0
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  9 49  1  0  0  0
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 32 33  2  0  0  0
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 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 69  1  0  0  0
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 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2403026

>  <PubChem CID>
58870735

>  <Formula>
C30H35FN4O2

>  <Molecular Weight>
502.634000

>  <IUPAC Name>
2-[1-[4-[(2,6-dimethylphenyl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCNC(=O)C(C1CCN(CC1)C2=C(C=C(C=C2)NC(=O)NC3=C(C=CC=C3C)C)F)C4=CC=CC=C4

>  <Isomeric SMILES>
CCNC(=O)C(C1CCN(CC1)C2=C(C=C(C=C2)NC(=O)NC3=C(C=CC=C3C)C)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H35FN4O2/c1-4-32-29(36)27(22-11-6-5-7-12-22)23-15-17-35(18-16-23)26-14-13-24(19-25(26)31)33-30(37)34-28-20(2)9-8-10-21(28)3/h5-14,19,23,27H,4,15-18H2,1-3H3,(H,32,36)(H2,33,34,37)

>  <InChI Key>
AJHSLQPLFAUIBW-UHFFFAOYSA-N

