
 CHEMBL2391450

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.6989   -0.1364   -0.5216 C   0  0  0  0  0
    2.1780   -0.1905   -0.2307 C   0  0  0  0  0
    2.8404    0.9238   -0.2398 N   0  0  0  0  0
    4.1775    0.8728    0.0811 N   0  0  0  0  0
    4.8706   -0.3006    0.3426 C   0  0  0  0  0
    6.0767   -0.3598    0.5850 O   0  0  0  0  0
    4.0686   -1.5682    0.3431 C   0  0  0  0  0
    2.7649   -1.5097    0.0629 C   0  0  0  0  0
    4.7755   -2.7177    0.6547 N   0  0  0  0  0
    4.2650   -3.9740    0.9138 C   0  0  0  0  0
    3.0753   -4.2672    0.9442 O   0  0  0  0  0
    5.2727   -5.0188    1.2270 C   0  0  0  0  0
    4.9734   -5.9538    2.2244 C   0  0  0  0  0
    5.8937   -6.9482    2.5595 C   0  0  0  0  0
    7.0981   -7.0333    1.8589 C   0  0  0  0  0
    7.3901   -6.1141    0.8457 C   0  0  0  0  0
    6.4830   -5.1014    0.5311 C   0  0  0  0  0
    5.4960   -7.7872    3.5632 O   0  0  0  0  0
    6.5274   -8.5109    4.2243 C   0  0  0  0  0
    4.8688    2.1547    0.2108 C   0  0  0  0  0
    5.5580    2.6002   -1.0778 C   0  0  0  0  0
    6.4670    3.4283   -1.0388 O   0  0  0  0  0
    4.9601    2.1094   -2.2262 N   0  0  0  0  0
    5.3691    2.3010   -3.5593 C   0  0  0  0  0
    6.5253    2.9961   -3.9246 C   0  0  0  0  0
    6.8851    3.1251   -5.2707 C   0  0  0  0  0
    6.0873    2.5565   -6.2583 C   0  0  0  0  0
    4.9308    1.8633   -5.9122 C   0  0  0  0  0
    4.5742    1.7365   -4.5651 C   0  0  0  0  0
    6.5798    2.7210   -8.0751 Br  0  0  0  0  0
    0.2561   -1.1354   -0.5516 H   0  0  0  0  0
    0.5353    0.3519   -1.4863 H   0  0  0  0  0
    0.2027    0.4444    0.2619 H   0  0  0  0  0
    2.1152   -2.3730    0.0373 H   0  0  0  0  0
    5.7693   -2.5561    0.8168 H   0  0  0  0  0
    4.0249   -5.9004    2.7552 H   0  0  0  0  0
    7.8205   -7.8169    2.0649 H   0  0  0  0  0
    8.3237   -6.1980    0.2937 H   0  0  0  0  0
    6.7172   -4.4115   -0.2754 H   0  0  0  0  0
    6.0830   -9.0064    5.0929 H   0  0  0  0  0
    7.3126   -7.8394    4.5886 H   0  0  0  0  0
    6.9422   -9.2877    3.5746 H   0  0  0  0  0
    5.6291    2.0746    0.9951 H   0  0  0  0  0
    4.1438    2.9233    0.5007 H   0  0  0  0  0
    4.1198    1.5588   -2.0646 H   0  0  0  0  0
    7.1791    3.4466   -3.1840 H   0  0  0  0  0
    7.7909    3.6679   -5.5285 H   0  0  0  0  0
    4.3030    1.4173   -6.6787 H   0  0  0  0  0
    3.6680    1.1906   -4.3162 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
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391450

>  <PubChem CID>
71699143

>  <Formula>
C21H19BrN4O4

>  <Molecular Weight>
471.311000

>  <IUPAC Name>
N-[2-[2-(4-bromoanilino)-2-oxoethyl]-6-methyl-3-oxopyridazin-4-yl]-3-methoxybenzamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H19BrN4O4/c1-13-10-18(24-20(28)14-4-3-5-17(11-14)30-2)21(29)26(25-13)12-19(27)23-16-8-6-15(22)7-9-16/h3-11H,12H2,1-2H3,(H,23,27)(H,24,28)

>  <InChI Key>
ZXZVORLKOGCNCE-UHFFFAOYSA-N

