
 CHEMBL2314290

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.5367   -0.1649    4.2776 C   0  0  0  0  0
   -0.5481    0.1488    3.4715 C   0  0  0  0  0
   -0.8681   -0.6674    2.3834 C   0  0  0  0  0
   -0.1117   -1.8199    2.0648 C   0  0  0  0  0
    0.9864   -2.1303    2.9094 C   0  0  0  0  0
    1.2964   -1.2993    3.9989 C   0  0  0  0  0
    1.7639   -3.2704    2.6606 C   0  0  0  0  0
    1.4762   -4.1126    1.5920 C   0  0  0  0  0
    0.4109   -3.8184    0.7494 C   0  0  0  0  0
   -0.3866   -2.6756    0.9592 C   0  0  0  0  0
   -1.5360   -2.4365   -0.0052 C   0  0  0  0  0
   -2.7528   -3.1277    0.4178 N   0  0  0  0  0
   -2.9913   -4.4230   -0.0377 C   0  0  0  0  0
   -2.3136   -4.9622   -0.9103 O   0  0  0  0  0
   -4.1391   -5.1494    0.5988 C   0  0  0  0  0
   -4.9561   -4.4722    1.4081 C   0  0  0  0  0
   -4.6228   -3.0770    1.7102 C   0  0  0  0  0
   -3.5894   -2.4391    1.2701 N   0  0  0  0  0
   -6.3355   -5.1431    2.1750 Cl  0  0  0  0  0
   -4.3761   -6.4902    0.2988 O   0  0  0  0  0
   -3.3123   -7.3579    0.3951 C   0  0  0  0  0
   -3.1343   -8.2634   -0.6490 C   0  0  0  0  0
   -2.0600   -9.1549   -0.6208 C   0  0  0  0  0
   -1.1629   -9.1516    0.4568 C   0  0  0  0  0
   -1.3850   -8.2732    1.5268 C   0  0  0  0  0
   -2.4578   -7.3795    1.4993 C   0  0  0  0  0
   -0.0007  -10.1071    0.4839 C   0  0  0  0  0
   -0.3809  -11.3469    1.0663 O   0  0  0  0  0
    0.7903    0.4670    5.1237 H   0  0  0  0  0
   -1.1515    1.0270    3.6852 H   0  0  0  0  0
   -1.7355   -0.3882    1.7908 H   0  0  0  0  0
    2.1398   -1.5321    4.6454 H   0  0  0  0  0
    2.6046   -3.5151    3.3064 H   0  0  0  0  0
    2.0825   -4.9970    1.4147 H   0  0  0  0  0
    0.1980   -4.4906   -0.0815 H   0  0  0  0  0
   -1.2450   -2.7828   -1.0047 H   0  0  0  0  0
   -1.7522   -1.3698   -0.1280 H   0  0  0  0  0
   -5.3132   -2.5471    2.3875 H   0  0  0  0  0
   -3.8122   -8.2564   -1.4976 H   0  0  0  0  0
   -1.9177   -9.8412   -1.4531 H   0  0  0  0  0
   -0.7167   -8.2754    2.3859 H   0  0  0  0  0
   -2.6091   -6.7079    2.3389 H   0  0  0  0  0
    0.8344   -9.6923    1.0573 H   0  0  0  0  0
    0.3652  -10.2974   -0.5302 H   0  0  0  0  0
   -1.3518  -11.3622    1.1221 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  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 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
 27 28  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2314290

>  <PubChem CID>
50904442

>  <Formula>
C22H17ClN2O3

>  <Molecular Weight>
392.839000

>  <IUPAC Name>
5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(naphthalen-1-ylmethyl)pyridazin-3-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)OC4=CC=C(C=C4)CO

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)OC4=CC=C(C=C4)CO

>  <InChI Std. ID>
InChI=1S/C22H17ClN2O3/c23-20-12-24-25(13-17-6-3-5-16-4-1-2-7-19(16)17)22(27)21(20)28-18-10-8-15(14-26)9-11-18/h1-12,26H,13-14H2

>  <InChI Key>
AVMGWMFSIPBMIB-UHFFFAOYSA-N

