
 CHEMBL2333769

 57 59  0  0  0  0  0  0  0  0999 V2000
    2.3822    0.9928    8.2093 C   0  0  0  0  0
    2.8687    0.4915    6.8814 C   0  0  0  0  0
    4.2242    0.5645    6.5515 C   0  0  0  0  0
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    4.2332   -1.0721    3.2079 N   0  0  0  0  0
    5.4330   -1.7405    3.0464 C   0  0  0  0  0
    6.1702   -2.0950    3.9586 O   0  0  0  0  0
    5.6917   -1.9708    1.7060 N   0  0  0  0  0
    6.7115   -2.8652    1.3093 C   0  0  0  0  0
    7.6649   -2.4982    0.3330 C   0  0  0  0  0
    8.6380   -3.3719   -0.0301 N   0  0  0  0  0
    8.6595   -4.6036    0.5237 C   0  0  0  0  0
    7.7591   -5.0312    1.4759 C   0  0  0  0  0
    6.7727   -4.1453    1.8788 C   0  0  0  0  0
    7.7092   -1.1026   -0.1087 N   0  0  0  0  0
    8.5841   -0.4861    0.9250 C   0  0  0  0  0
    8.1837   -0.6427   -1.3980 C   0  0  0  0  0
    8.8388   -1.5416   -2.2741 C   0  0  0  0  0
    9.5150   -1.1290   -3.4217 C   0  0  0  0  0
    9.5556    0.2116   -3.7398 C   0  0  0  0  0
    8.8344    1.1122   -2.9619 C   0  0  0  0  0
    8.0630    0.7154   -1.8306 C   0  0  0  0  0
    7.1055    1.8018   -1.2593 C   0  0  0  0  0
    6.2947    2.4368   -2.4301 C   0  0  0  0  0
    6.0320    1.3053   -0.2694 C   0  0  0  0  0
    7.9079    2.9367   -0.5834 C   0  0  0  0  0
    2.4020    0.1819    8.9443 H   0  0  0  0  0
    1.3601    1.3763    8.1312 H   0  0  0  0  0
    3.0106    1.8127    8.5720 H   0  0  0  0  0
    4.9348    1.0243    7.2338 H   0  0  0  0  0
    5.7475    0.1164    5.1100 H   0  0  0  0  0
    1.7314   -1.0809    4.0834 H   0  0  0  0  0
    0.9271   -0.2112    6.2344 H   0  0  0  0  0
    3.5212   -1.3595    2.5509 H   0  0  0  0  0
    5.6155   -1.1418    1.1267 H   0  0  0  0  0
    9.4597   -5.2491    0.1717 H   0  0  0  0  0
    7.8256   -6.0273    1.8998 H   0  0  0  0  0
    6.0535   -4.4506    2.6321 H   0  0  0  0  0
    8.0711   -0.4512    1.8961 H   0  0  0  0  0
    8.8500    0.5495    0.7021 H   0  0  0  0  0
    9.5333   -1.0267    1.0547 H   0  0  0  0  0
    8.8696   -2.6046   -2.0748 H   0  0  0  0  0
   10.0288   -1.8606   -4.0389 H   0  0  0  0  0
   10.1112    0.5545   -4.6065 H   0  0  0  0  0
    8.8595    2.1523   -3.2768 H   0  0  0  0  0
    6.9219    3.0031   -3.1273 H   0  0  0  0  0
    5.5469    3.1487   -2.0590 H   0  0  0  0  0
    5.7663    1.6680   -3.0072 H   0  0  0  0  0
    6.4511    1.0359    0.7021 H   0  0  0  0  0
    5.4799    0.4490   -0.6718 H   0  0  0  0  0
    5.2955    2.0920   -0.0606 H   0  0  0  0  0
    8.4648    2.5845    0.2892 H   0  0  0  0  0
    7.2418    3.7370   -0.2399 H   0  0  0  0  0
    8.6334    3.3928   -1.2662 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2333769

>  <PubChem CID>
71574468

>  <Formula>
C24H28N4O

>  <Molecular Weight>
388.515000

>  <IUPAC Name>
1-[2-(2-tert-butyl-N-methylanilino)pyridin-3-yl]-3-(4-methylphenyl)urea

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)NC2=C(N=CC=C2)N(C)C3=CC=CC=C3C(C)(C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)NC2=C(N=CC=C2)N(C)C3=CC=CC=C3C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C24H28N4O/c1-17-12-14-18(15-13-17)26-23(29)27-20-10-8-16-25-22(20)28(5)21-11-7-6-9-19(21)24(2,3)4/h6-16H,1-5H3,(H2,26,27,29)

>  <InChI Key>
ALIUHWLCEJCTQS-UHFFFAOYSA-N

