
 CHEMBL1159711

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.3937    0.9456   -2.0884 C   0  0  0  0  0
    2.6002    1.6811   -0.9963 C   0  0  0  0  0
    1.4914    2.5061   -1.6777 C   0  0  0  0  0
    1.9372    0.6626   -0.0535 C   0  0  0  0  0
    3.4422    2.6497   -0.2617 N   0  0  0  0  0
    4.5765    2.0643    0.4789 C   0  0  0  0  0
    5.4043    3.1886    1.1510 C   0  0  0  0  0
    6.6063    2.6281    1.8792 C   0  0  0  0  0
    6.4840    2.2234    3.2191 C   0  0  0  0  0
    7.5678    1.6565    3.8968 C   0  0  0  0  0
    8.7894    1.4836    3.2442 C   0  0  0  0  0
    8.9204    1.8856    1.9124 C   0  0  0  0  0
    7.8401    2.4506    1.2327 C   0  0  0  0  0
   10.4195    1.6750    1.0826 Cl  0  0  0  0  0
    9.8447    0.9165    3.9120 O   0  0  0  0  0
    7.3454    1.1717    5.5385 Cl  0  0  0  0  0
    5.8203    4.1244    0.1531 O   0  0  0  0  0
    4.1367    0.2599   -1.6673 H   0  0  0  0  0
    3.9170    1.6514   -2.7441 H   0  0  0  0  0
    2.7271    0.3447   -2.7184 H   0  0  0  0  0
    1.9108    3.2487   -2.3670 H   0  0  0  0  0
    0.8780    3.0407   -0.9423 H   0  0  0  0  0
    0.8193    1.8621   -2.2573 H   0  0  0  0  0
    2.6691   -0.0156    0.3982 H   0  0  0  0  0
    1.2156    0.0397   -0.5951 H   0  0  0  0  0
    1.3953    1.1634    0.7573 H   0  0  0  0  0
    2.8497    3.1605    0.3968 H   0  0  0  0  0
    5.2299    1.5276   -0.2173 H   0  0  0  0  0
    4.2310    1.3623    1.2444 H   0  0  0  0  0
    4.7779    3.7460    1.8585 H   0  0  0  0  0
    5.5360    2.3472    3.7402 H   0  0  0  0  0
    7.9542    2.7580    0.1942 H   0  0  0  0  0
   10.6016    0.8879    3.2977 H   0  0  0  0  0
    5.0769    4.1492   -0.4835 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 32  1  0  0  0
 15 33  1  0  0  0
 17 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1159711

>  <PubChem CID>
10016379

>  <Formula>
C12H17Cl2NO2

>  <Molecular Weight>
278.173000

>  <IUPAC Name>
4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenol

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)O)Cl)O

>  <Isomeric SMILES>
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)O)Cl)O

>  <InChI Std. ID>
InChI=1S/C12H17Cl2NO2/c1-12(2,3)15-6-10(16)7-4-8(13)11(17)9(14)5-7/h4-5,10,15-17H,6H2,1-3H3

>  <InChI Key>
YCDVEEJCUBEZMD-UHFFFAOYSA-N

