
 CHEMBL2391279

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.9876    0.3845    0.2234 C   0  0  0  0  0
    2.4010    0.1487   -0.2458 C   0  0  0  0  0
    3.1654    1.1807   -0.4160 N   0  0  0  0  0
    4.4678    0.9506   -0.7996 N   0  0  0  0  0
    5.0004   -0.3076   -1.0663 C   0  0  0  0  0
    6.1513   -0.4841   -1.4554 O   0  0  0  0  0
    4.0781   -1.4642   -0.8890 C   0  0  0  0  0
    2.8179   -1.2427   -0.4951 C   0  0  0  0  0
    4.5986   -2.8294   -1.2411 C   0  0  0  0  0
    5.2334   -3.5534   -0.0767 C   0  0  0  0  0
    4.4698   -4.3979    0.7426 C   0  0  0  0  0
    5.0616   -5.0713    1.8129 C   0  0  0  0  0
    6.4194   -4.9044    2.0778 C   0  0  0  0  0
    7.1858   -4.0608    1.2765 C   0  0  0  0  0
    6.5962   -3.3862    0.2062 C   0  0  0  0  0
    5.3227    2.1291   -0.9536 C   0  0  0  0  0
    5.3218    2.6623   -2.3890 C   0  0  0  0  0
    6.2202    3.4044   -2.7812 O   0  0  0  0  0
    4.1695    2.3473   -3.0910 N   0  0  0  0  0
    3.8693    2.6198   -4.4383 C   0  0  0  0  0
    2.6010    2.2376   -4.8985 C   0  0  0  0  0
    2.2896    2.4684   -6.2236 C   0  0  0  0  0
    3.1823    3.0546   -7.0871 C   0  0  0  0  0
    4.4347    3.4428   -6.6718 C   0  0  0  0  0
    4.7781    3.2201   -5.3315 C   0  0  0  0  0
    2.6821    3.1854   -8.3439 O   0  0  0  0  0
    1.3698    2.6127   -8.1741 C   0  0  0  0  0
    1.1119    2.1561   -6.8291 O   0  0  0  0  0
    0.4330   -0.5522    0.3208 H   0  0  0  0  0
    0.4713    1.0290   -0.4938 H   0  0  0  0  0
    1.0111    0.8825    1.1974 H   0  0  0  0  0
    2.0984   -2.0400   -0.3654 H   0  0  0  0  0
    5.3101   -2.7755   -2.0751 H   0  0  0  0  0
    3.7779   -3.4471   -1.6324 H   0  0  0  0  0
    3.4105   -4.5460    0.5481 H   0  0  0  0  0
    4.4648   -5.7300    2.4383 H   0  0  0  0  0
    6.8813   -5.4318    2.9083 H   0  0  0  0  0
    8.2450   -3.9280    1.4820 H   0  0  0  0  0
    7.2096   -2.7305   -0.4102 H   0  0  0  0  0
    6.3510    1.8697   -0.6822 H   0  0  0  0  0
    4.9654    2.9201   -0.2860 H   0  0  0  0  0
    3.4637    1.8645   -2.5388 H   0  0  0  0  0
    1.8705    1.7715   -4.2476 H   0  0  0  0  0
    5.1373    3.9017   -7.3585 H   0  0  0  0  0
    5.7726    3.5169   -5.0112 H   0  0  0  0  0
    0.6206    3.3679   -8.4380 H   0  0  0  0  0
    1.2674    1.7623   -8.8582 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 16  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 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
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 11 35  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 28  1  0  0  0
 22 23  2  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
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 26 27  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391279

>  <PubChem CID>
71698966

>  <Formula>
C21H19N3O4

>  <Molecular Weight>
377.400000

>  <IUPAC Name>
N-(1,3-benzodioxol-5-yl)-2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)acetamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC=CC=C2)CC(=O)NC3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC=CC=C2)CC(=O)NC3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C21H19N3O4/c1-14-9-16(10-15-5-3-2-4-6-15)21(26)24(23-14)12-20(25)22-17-7-8-18-19(11-17)28-13-27-18/h2-9,11H,10,12-13H2,1H3,(H,22,25)

>  <InChI Key>
ONFIEJUCDATLHE-UHFFFAOYSA-N

