
 CHEMBL442389

 46 47  0  0  0  0  0  0  0  0999 V2000
    1.8333   -0.5362    1.3949 C   0  0  0  0  0
    2.3951   -0.4931   -0.0429 C   0  0  0  0  0
    3.4969   -1.5718   -0.1392 C   0  0  0  0  0
    1.2802   -0.8927   -1.0341 C   0  0  0  0  0
    2.8915    0.9313   -0.3520 C   0  0  0  0  0
    1.9792    2.0043   -0.3667 C   0  0  0  0  0
    2.3970    3.3133   -0.6189 C   0  0  0  0  0
    3.7446    3.5839   -0.8462 C   0  0  0  0  0
    4.6688    2.5418   -0.8515 C   0  0  0  0  0
    4.2423    1.2287   -0.6098 C   0  0  0  0  0
    4.2111    4.9722   -1.0374 C   0  0  0  0  0
    3.3786    5.9641   -1.0438 N   0  0  0  0  0
    3.9296    7.2002   -1.1578 N   0  0  0  0  0
    3.1943    8.3615   -1.3070 C   0  0  0  0  0
    3.7684    9.4314   -1.5131 O   0  0  0  0  0
    1.7048    8.3221   -1.2734 C   0  0  0  0  0
    0.9843    7.4882   -0.4040 C   0  0  0  0  0
   -0.4141    7.4701   -0.4364 C   0  0  0  0  0
   -1.0816    8.3219   -1.3295 C   0  0  0  0  0
   -0.3772    9.1863   -2.1666 C   0  0  0  0  0
    1.0168    9.1880   -2.1339 C   0  0  0  0  0
   -2.4508    8.3037   -1.3727 O   0  0  0  0  0
   -1.2115    6.6741    0.3443 O   0  0  0  0  0
   -0.5733    5.8057    1.2681 C   0  0  0  0  0
    0.9741    0.1315    1.5230 H   0  0  0  0  0
    2.5940   -0.2360    2.1254 H   0  0  0  0  0
    1.4983   -1.5462    1.6586 H   0  0  0  0  0
    4.3043   -1.3907    0.5797 H   0  0  0  0  0
    3.9350   -1.6103   -1.1432 H   0  0  0  0  0
    3.0938   -2.5685    0.0771 H   0  0  0  0  0
    0.3972   -0.2500   -0.9488 H   0  0  0  0  0
    0.9426   -1.9204   -0.8557 H   0  0  0  0  0
    1.6334   -0.8319   -2.0702 H   0  0  0  0  0
    0.9216    1.8368   -0.1721 H   0  0  0  0  0
    1.6640    4.1151   -0.6269 H   0  0  0  0  0
    5.7234    2.7308   -1.0334 H   0  0  0  0  0
    4.9993    0.4487   -0.6197 H   0  0  0  0  0
    5.2994    5.1224   -1.1562 H   0  0  0  0  0
    4.9354    7.3058   -1.2386 H   0  0  0  0  0
    1.5324    6.8628    0.2907 H   0  0  0  0  0
   -0.8917    9.8576   -2.8466 H   0  0  0  0  0
    1.5702    9.8599   -2.7871 H   0  0  0  0  0
   -2.7555    8.9291   -2.0477 H   0  0  0  0  0
   -1.3523    5.2431    1.7917 H   0  0  0  0  0
   -0.0083    6.3703    2.0164 H   0  0  0  0  0
    0.0642    5.0809    0.7547 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL442389

>  <PubChem CID>
11034750

>  <Formula>
C19H22N2O3

>  <Molecular Weight>
326.396000

>  <IUPAC Name>
N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-hydroxy-3-methoxybenzamide

>  <XlogP>
4.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC(=C(C=C2)O)OC

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)/C=N/NC(=O)C2=CC(=C(C=C2)O)OC

>  <InChI Std. ID>
InChI=1S/C19H22N2O3/c1-19(2,3)15-8-5-13(6-9-15)12-20-21-18(23)14-7-10-16(22)17(11-14)24-4/h5-12,22H,1-4H3,(H,21,23)/b20-12+

>  <InChI Key>
BRUGGNNAZKZYBS-UDWIEESQSA-N

