
 CHEMBL2391284

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.2721    0.2275    0.8967 C   0  0  0  0  0
    2.7484    0.0489    0.6493 C   0  0  0  0  0
    3.4739    1.1103    0.5062 N   0  0  0  0  0
    4.8182    0.9437    0.2702 N   0  0  0  0  0
    5.4436   -0.2930    0.1592 C   0  0  0  0  0
    6.6388   -0.4213   -0.0955 O   0  0  0  0  0
    4.5643   -1.4887    0.2644 C   0  0  0  0  0
    3.2661   -1.3271    0.5487 C   0  0  0  0  0
    5.1892   -2.8350    0.0218 C   0  0  0  0  0
    5.0727   -3.2614   -1.4273 C   0  0  0  0  0
    3.9616   -3.9969   -1.8640 C   0  0  0  0  0
    3.8284   -4.3550   -3.2078 C   0  0  0  0  0
    4.8032   -3.9846   -4.1443 C   0  0  0  0  0
    5.9160   -3.2503   -3.7063 C   0  0  0  0  0
    6.0474   -2.8895   -2.3625 C   0  0  0  0  0
    4.6692   -4.3565   -5.6009 C   0  0  0  0  0
    4.6268   -3.2619   -6.4111 F   0  0  0  0  0
    5.7091   -5.1138   -6.0463 F   0  0  0  0  0
    3.5417   -5.0694   -5.8796 F   0  0  0  0  0
    5.5899    2.1766    0.0841 C   0  0  0  0  0
    5.5994    2.6944   -1.3634 C   0  0  0  0  0
    5.9264    3.8569   -1.6010 O   0  0  0  0  0
    5.3534    1.7212   -2.3151 N   0  0  0  0  0
    5.3389    1.8377   -3.7143 C   0  0  0  0  0
    5.5093    3.0375   -4.4036 C   0  0  0  0  0
    5.4724    3.0581   -5.8029 C   0  0  0  0  0
    5.2696    1.8765   -6.5124 C   0  0  0  0  0
    5.0992    0.6716   -5.8373 C   0  0  0  0  0
    5.1292    0.6565   -4.4409 C   0  0  0  0  0
    5.2214    1.9073   -8.4006 Br  0  0  0  0  0
    0.7680   -0.7318    1.0399 H   0  0  0  0  0
    0.8244    0.7364    0.0377 H   0  0  0  0  0
    1.1252    0.8410    1.7903 H   0  0  0  0  0
    2.5765   -2.1561    0.6348 H   0  0  0  0  0
    4.7063   -3.5907    0.6558 H   0  0  0  0  0
    6.2417   -2.8511    0.3311 H   0  0  0  0  0
    3.1886   -4.2985   -1.1600 H   0  0  0  0  0
    2.9559   -4.9275   -3.5210 H   0  0  0  0  0
    6.6875   -2.9521   -4.4164 H   0  0  0  0  0
    6.9186   -2.3133   -2.0506 H   0  0  0  0  0
    6.6291    2.0109    0.3877 H   0  0  0  0  0
    5.1560    2.9509    0.7274 H   0  0  0  0  0
    5.1676    0.7976   -1.9520 H   0  0  0  0  0
    5.6655    3.9770   -3.8819 H   0  0  0  0  0
    5.6028    4.0032   -6.3235 H   0  0  0  0  0
    4.9416   -0.2559   -6.3813 H   0  0  0  0  0
    4.9926   -0.2924   -3.9294 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391284

>  <PubChem CID>
71698971

>  <Formula>
C21H17BrF3N3O2

>  <Molecular Weight>
480.285000

>  <IUPAC Name>
N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-1-yl]acetamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC=C(C=C2)C(F)(F)F)CC(=O)NC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC=C(C=C2)C(F)(F)F)CC(=O)NC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C21H17BrF3N3O2/c1-13-10-15(11-14-2-4-16(5-3-14)21(23,24)25)20(30)28(27-13)12-19(29)26-18-8-6-17(22)7-9-18/h2-10H,11-12H2,1H3,(H,26,29)

>  <InChI Key>
DBOOXURLCXBHOK-UHFFFAOYSA-N

