
 CHEMBL1997956

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.5875    6.8187   -3.1208 C   0  0  0  0  0
    5.0185    6.4639   -2.7568 C   0  0  0  0  0
    5.1336    5.0396   -2.7442 O   0  0  0  0  0
    6.2223    4.5374   -2.0832 C   0  0  0  0  0
    6.0671    3.2495   -1.5736 C   0  0  0  0  0
    7.0909    2.6522   -0.8322 C   0  0  0  0  0
    8.2979    3.3258   -0.6229 C   0  0  0  0  0
    8.4624    4.6031   -1.1700 C   0  0  0  0  0
    7.4314    5.2058   -1.9019 C   0  0  0  0  0
    9.5868    2.6497    0.4117 S   0  0  0  0  0
   10.0259    1.2425   -0.5136 C   0  0  0  0  0
   10.9751    1.2356   -1.4538 C   0  0  0  0  0
   11.2432   -0.0377   -2.1322 C   0  0  0  0  0
   10.6510   -1.1605   -1.8966 N   0  0  0  0  0
    9.6997   -1.1687   -0.8979 N   0  0  0  0  0
    9.3192   -0.0390   -0.1757 C   0  0  0  0  0
    8.4336   -0.0657    0.6796 O   0  0  0  0  0
    8.9898   -2.4337   -0.6909 C   0  0  0  0  0
    9.8581   -3.5437   -0.1275 C   0  0  0  0  0
   10.5362   -4.3657   -1.0493 C   0  0  0  0  0
   11.3132   -5.4351   -0.6207 C   0  0  0  0  0
   11.4313   -5.7000    0.7391 C   0  0  0  0  0
   10.7880   -4.8938    1.6887 C   0  0  0  0  0
   10.9295   -5.1841    3.0562 C   0  0  0  0  0
   10.3080   -4.4003    4.0253 C   0  0  0  0  0
    9.5372   -3.3141    3.6371 C   0  0  0  0  0
    9.3828   -3.0158    2.2800 C   0  0  0  0  0
    9.9954   -3.7925    1.2689 C   0  0  0  0  0
   11.9110    2.5857   -1.9629 Cl  0  0  0  0  0
    3.4499    7.9034   -3.1469 H   0  0  0  0  0
    2.8888    6.3928   -2.3926 H   0  0  0  0  0
    3.3217    6.4039   -4.0986 H   0  0  0  0  0
    5.2447    6.8863   -1.7702 H   0  0  0  0  0
    5.6992    6.8822   -3.5063 H   0  0  0  0  0
    5.1286    2.7203   -1.7201 H   0  0  0  0  0
    6.9118    1.6728   -0.3964 H   0  0  0  0  0
    9.3885    5.1525   -1.0154 H   0  0  0  0  0
    7.5986    6.1971   -2.3103 H   0  0  0  0  0
   12.0186   -0.0157   -2.9166 H   0  0  0  0  0
    8.5943   -2.7390   -1.6692 H   0  0  0  0  0
    8.0995   -2.2918   -0.0700 H   0  0  0  0  0
   10.4543   -4.1679   -2.1167 H   0  0  0  0  0
   11.8235   -6.0633   -1.3455 H   0  0  0  0  0
   12.0380   -6.5461    1.0551 H   0  0  0  0  0
   11.5306   -6.0316    3.3792 H   0  0  0  0  0
   10.4274   -4.6378    5.0786 H   0  0  0  0  0
    9.0520   -2.6926    4.3853 H   0  0  0  0  0
    8.7697   -2.1539    2.0317 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1997956

>  <PubChem CID>
53234160

>  <Formula>
C23H19ClN2O2S

>  <Molecular Weight>
422.927000

>  <IUPAC Name>
5-chloro-4-(4-ethoxyphenyl)sulfanyl-2-(naphthalen-1-ylmethyl)pyridazin-3-one

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)SC2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Cl

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)SC2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Cl

>  <InChI Std. ID>
InChI=1S/C23H19ClN2O2S/c1-2-28-18-10-12-19(13-11-18)29-22-21(24)14-25-26(23(22)27)15-17-8-5-7-16-6-3-4-9-20(16)17/h3-14H,2,15H2,1H3

>  <InChI Key>
CZXGUTIKKNYZTB-UHFFFAOYSA-N

