
 CHEMBL42117

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.9095   -0.9797    2.0355 C   0  0  0  0  0
    2.8279   -1.0683    0.7935 C   0  0  0  0  0
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    3.3994    2.7353    0.3634 C   0  0  0  0  0
    3.1232    1.4818    0.9337 C   0  0  0  0  0
    3.9376    4.0930   -1.6268 N   0  0  0  0  0
    4.1825    5.2947   -0.8262 C   0  0  0  0  0
    4.5084    6.4911   -1.7404 C   0  0  0  0  0
    4.6176    7.7655   -0.9010 C   0  0  0  0  0
    4.8552    8.8885   -1.7595 O   0  0  0  0  0
    4.9998   10.0180   -0.9386 N   0  0  0  0  0
    5.3338   11.0827   -1.5971 C   0  0  0  0  0
    5.5514   11.1325   -3.0623 C   0  0  0  0  0
    6.8124   11.7635   -3.6153 C   0  0  0  0  0
    6.6054   10.2856   -3.7368 C   0  0  0  0  0
    5.4913   12.3230   -0.7975 C   0  0  0  0  0
    5.2202   13.6997   -1.3550 C   0  0  0  0  0
    4.2534   13.0891   -0.3864 C   0  0  0  0  0
    5.7528    6.2419   -2.4201 O   0  0  0  0  0
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    2.3886   -0.4549    2.8691 H   0  0  0  0  0
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    4.8487   -1.8116    0.3722 H   0  0  0  0  0
    4.0254   -2.6742    1.6792 H   0  0  0  0  0
    1.2136   -1.5985   -0.5968 H   0  0  0  0  0
    1.8633   -2.9777    0.3020 H   0  0  0  0  0
    2.7793   -2.3067   -1.0345 H   0  0  0  0  0
    3.4377   -0.4113   -1.8613 H   0  0  0  0  0
    3.8979    1.7610   -2.8283 H   0  0  0  0  0
    3.3658    3.6006    1.0173 H   0  0  0  0  0
    2.9173    1.4578    2.0000 H   0  0  0  0  0
    4.6216    4.0078   -2.3809 H   0  0  0  0  0
    5.0278    5.1155   -0.1502 H   0  0  0  0  0
    3.2899    5.5291   -0.2349 H   0  0  0  0  0
    3.7441    6.6099   -2.5170 H   0  0  0  0  0
    5.4569    7.6835   -0.1997 H   0  0  0  0  0
    3.6898    7.9376   -0.3435 H   0  0  0  0  0
    4.6375   11.3017   -3.6239 H   0  0  0  0  0
    7.5759   12.1050   -2.9251 H   0  0  0  0  0
    6.7227   12.3704   -4.5086 H   0  0  0  0  0
    6.3738    9.8845   -4.7168 H   0  0  0  0  0
    7.2156    9.6349   -3.1222 H   0  0  0  0  0
    6.2809   12.2523   -0.0542 H   0  0  0  0  0
    4.9011   13.8062   -2.3847 H   0  0  0  0  0
    5.8444   14.5142   -1.0035 H   0  0  0  0  0
    4.2166   13.4845    0.6220 H   0  0  0  0  0
    3.2928   12.7597   -0.7673 H   0  0  0  0  0
    5.9956    7.0822   -2.8520 H   0  0  0  0  0
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  4 31  1  0  0  0
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  5  6  2  0  0  0
  5 10  1  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL42117

>  <PubChem CID>
44288749

>  <Formula>
C20H30N2O2

>  <Molecular Weight>
330.472000

>  <IUPAC Name>
1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)NCC(CON=C(C2CC2)C3CC3)O

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)NCC(CON=C(C2CC2)C3CC3)O

>  <InChI Std. ID>
InChI=1S/C20H30N2O2/c1-20(2,3)16-8-10-17(11-9-16)21-12-18(23)13-24-22-19(14-4-5-14)15-6-7-15/h8-11,14-15,18,21,23H,4-7,12-13H2,1-3H3

>  <InChI Key>
BZZGFQBQMDECGA-UHFFFAOYSA-N

