
 CHEMBL3937756

 62 64  0  0  0  0  0  0  0  0999 V2000
    0.2322   -6.8347    4.5028 C   0  0  0  0  0
    1.5765   -6.2874    4.1026 C   0  0  0  0  0
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    3.2664   -4.3807    1.3469 N   0  0  0  0  0
    4.4708   -4.2608    0.6003 C   0  0  0  0  0
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    3.7246   -1.4511   -1.6434 N   0  0  0  0  0
    2.7093   -0.4741   -2.0169 C   0  0  0  0  0
    3.0554    0.1844   -3.3546 C   0  0  0  0  0
    1.7647    1.3356   -3.9227 S   0  0  0  0  0
    2.5323    1.8182   -5.5014 C   0  0  0  0  0
    1.7233    2.8231   -6.2329 C   0  0  0  0  0
    0.6411    2.7382   -7.0853 C   0  0  0  0  0
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    1.3129    4.8687   -6.9270 C   0  0  0  0  0
    2.1276    4.1216   -6.1252 O   0  0  0  0  0
    1.5866    6.3348   -6.9722 C   0  0  0  0  0
    2.4671    6.7314   -8.0912 N   0  0  0  0  0
    2.5835    8.1915   -8.1274 C   0  0  0  0  0
    3.8018    6.1389   -7.9570 C   0  0  0  0  0
    0.6125   -5.2956    1.9653 C   0  0  0  0  0
   -0.5224   -6.0421    4.4980 H   0  0  0  0  0
    0.2535   -7.2532    5.5152 H   0  0  0  0  0
   -0.0674   -7.6369    3.8210 H   0  0  0  0  0
    5.0962   -4.8751    3.2743 H   0  0  0  0  0
    4.7553   -6.1592    5.3331 H   0  0  0  0  0
    2.5352   -7.0664    5.8846 H   0  0  0  0  0
    2.7826   -3.4739    1.4016 H   0  0  0  0  0
    5.1699   -6.2494    1.1039 H   0  0  0  0  0
    7.2880   -6.0779   -0.1180 H   0  0  0  0  0
    7.8395   -4.0144   -1.3839 H   0  0  0  0  0
    6.2222   -2.1605   -1.4739 H   0  0  0  0  0
    4.1697   -1.9647   -2.3932 H   0  0  0  0  0
    2.6381    0.2703   -1.2155 H   0  0  0  0  0
    1.7540   -1.0079   -2.0736 H   0  0  0  0  0
    3.1869   -0.5892   -4.1197 H   0  0  0  0  0
    4.0033    0.7267   -3.2653 H   0  0  0  0  0
    2.6485    0.9248   -6.1241 H   0  0  0  0  0
    3.5314    2.2202   -5.3020 H   0  0  0  0  0
    0.1180    1.8337   -7.3625 H   0  0  0  0  0
   -0.3863    4.3781   -8.2269 H   0  0  0  0  0
    2.0025    6.6619   -6.0102 H   0  0  0  0  0
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    1.6021    8.6544   -8.2785 H   0  0  0  0  0
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    3.0182    8.5953   -7.2054 H   0  0  0  0  0
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    4.2666    6.3772   -6.9933 H   0  0  0  0  0
    4.4643    6.4980   -8.7531 H   0  0  0  0  0
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    0.9137   -5.3600    0.9149 H   0  0  0  0  0
    0.2228   -4.2924    2.1658 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
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 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3937756

>  <PubChem CID>
134149087

>  <Formula>
C25H31N3O2S

>  <Molecular Weight>
437.602000

>  <IUPAC Name>
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(2,3-dimethylanilino)benzamide

>  <XlogP>
6.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)NCCSCC3=CC=C(O3)CN(C)C)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)NCCSCC3=CC=C(O3)CN(C)C)C

>  <InChI Std. ID>
InChI=1S/C25H31N3O2S/c1-18-8-7-11-23(19(18)2)27-24-10-6-5-9-22(24)25(29)26-14-15-31-17-21-13-12-20(30-21)16-28(3)4/h5-13,27H,14-17H2,1-4H3,(H,26,29)

>  <InChI Key>
LLIQKOOZFWEQHA-UHFFFAOYSA-N

