
 SCHEMBL2587935

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.5412    0.4652   -0.4066 C   0  0  0  0  0
    2.9080   -0.1161   -0.0420 C   0  0  0  0  0
    4.0479    0.7504   -0.5537 C   0  0  0  0  0
    4.2379    0.5929   -2.0340 C   0  0  0  0  0
    4.6839    1.4923   -2.7413 O   0  0  0  0  0
    3.9596   -0.6534   -2.5318 N   0  0  0  0  0
    3.5087   -1.7211   -1.8198 N   0  0  0  0  0
    3.0345   -1.5208   -0.6241 C   0  0  0  0  0
    2.5436   -2.7064    0.1668 C   0  0  0  0  0
    1.9770   -2.5547    1.4414 C   0  0  0  0  0
    1.5623   -3.7255    2.0684 C   0  0  0  0  0
    1.6571   -4.9965    1.5354 C   0  0  0  0  0
    2.2184   -5.1493    0.2646 C   0  0  0  0  0
    2.6584   -3.9924   -0.4064 C   0  0  0  0  0
    1.1484   -5.9096    2.4245 N   0  0  0  0  0
    0.7410   -5.1691    3.4434 C   0  0  0  0  0
    0.9963   -3.8298    3.2998 O   0  0  0  0  0
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   -0.7015   -4.8165    5.5053 C   0  0  0  0  0
   -1.2506   -3.2380    5.0514 Cl  0  0  0  0  0
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    1.4054    0.5392   -1.4914 H   0  0  0  0  0
    3.0006   -0.1405    1.0467 H   0  0  0  0  0
    3.8659    1.8062   -0.3241 H   0  0  0  0  0
    4.9905    0.4571   -0.0749 H   0  0  0  0  0
    4.1810   -0.8185   -3.5090 H   0  0  0  0  0
    1.8420   -1.6087    1.9439 H   0  0  0  0  0
    2.3088   -6.1309   -0.1895 H   0  0  0  0  0
    3.0937   -4.1122   -1.3980 H   0  0  0  0  0
    1.1141   -7.5405    4.5625 H   0  0  0  0  0
    0.2255   -8.3961    6.6967 H   0  0  0  0  0
   -1.2537   -6.9720    8.0937 H   0  0  0  0  0
   -1.8587   -4.7034    7.3310 H   0  0  0  0  0
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  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
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  3  4  1  0  0  0
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  4  6  1  0  0  0
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  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2587935

>  <PubChem CID>
67464934

>  <Formula>
C18H14ClN3O2

>  <Molecular Weight>
339.779000

>  <IUPAC Name>
3-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CC=CC=C4Cl

>  <Isomeric SMILES>
CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C18H14ClN3O2/c1-10-8-16(23)21-22-17(10)11-6-7-14-15(9-11)24-18(20-14)12-4-2-3-5-13(12)19/h2-7,9-10H,8H2,1H3,(H,21,23)

>  <InChI Key>
AVOXCXYJRMKHIM-UHFFFAOYSA-N

