
 CHEMBL1977778

 41 44  0  0  0  0  0  0  0  0999 V2000
   -1.4734   -1.5061   -5.1878 C   0  0  0  0  0
   -1.3556   -2.6884   -4.4717 C   0  0  0  0  0
   -1.3126   -2.6579   -3.0751 C   0  0  0  0  0
   -1.3855   -1.4443   -2.3516 C   0  0  0  0  0
   -1.5077   -0.2461   -3.1035 C   0  0  0  0  0
   -1.5496   -0.2935   -4.5068 C   0  0  0  0  0
   -1.5879    0.9912   -2.4482 C   0  0  0  0  0
   -1.5520    1.0694   -1.0605 C   0  0  0  0  0
   -1.4310   -0.0927   -0.3098 C   0  0  0  0  0
   -1.3401   -1.3541   -0.9311 C   0  0  0  0  0
   -1.2142   -2.5651   -0.0272 C   0  0  0  0  0
   -2.5058   -3.1305    0.3762 N   0  0  0  0  0
   -2.8372   -4.4255    0.0005 C   0  0  0  0  0
   -2.1370   -5.1080   -0.7433 O   0  0  0  0  0
   -4.0952   -5.0034    0.5627 C   0  0  0  0  0
   -4.8894   -4.1945    1.2750 C   0  0  0  0  0
   -4.4430   -2.8165    1.5212 C   0  0  0  0  0
   -3.3163   -2.3177    1.1395 N   0  0  0  0  0
   -6.3850   -4.6461    1.9869 Cl  0  0  0  0  0
   -4.3557   -6.4727    0.2941 C   0  0  0  0  0
   -4.6407   -6.6952   -1.1416 C   0  0  0  0  0
   -4.9176   -6.8676   -2.2581 N   0  0  0  0  0
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   -1.6439    0.6232   -5.0850 H   0  0  0  0  0
   -1.6845    1.9116   -3.0198 H   0  0  0  0  0
   -1.6232    2.0335   -0.5651 H   0  0  0  0  0
   -1.4189   -0.0198    0.7764 H   0  0  0  0  0
   -0.6911   -2.2833    0.8966 H   0  0  0  0  0
   -0.5730   -3.3257   -0.4842 H   0  0  0  0  0
   -5.1268   -2.1775    2.1045 H   0  0  0  0  0
   -5.2859   -6.7687    0.7986 H   0  0  0  0  0
   -1.9020   -7.7089   -0.8398 H   0  0  0  0  0
   -0.4834   -9.2817    0.7303 H   0  0  0  0  0
   -1.5881   -9.4985    3.1124 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
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 11 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1977778

>  <PubChem CID>
53257016

>  <Formula>
C21H14ClN3OS

>  <Molecular Weight>
391.873000

>  <IUPAC Name>
2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-thiophen-2-ylacetonitrile

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)C(C#N)C4=CC=CS4

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)C(C#N)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C21H14ClN3OS/c22-18-12-24-25(13-15-7-3-6-14-5-1-2-8-16(14)15)21(26)20(18)17(11-23)19-9-4-10-27-19/h1-10,12,17H,13H2

>  <InChI Key>
BBQCRJKKPKUNGO-UHFFFAOYSA-N

