
 CHEMBL1989216

 51 53  0  0  0  0  0  0  0  0999 V2000
    9.4969    1.9148    1.0946 C   0  0  0  0  0
    8.8387    3.2824    1.0810 C   0  0  0  0  0
    7.4221    3.1201    1.2479 O   0  0  0  0  0
    6.6783    2.9655    0.1068 C   0  0  0  0  0
    7.1332    3.0251   -1.0298 O   0  0  0  0  0
    5.2849    2.5226    0.4803 C   0  0  0  0  0
    4.6820    3.3162    1.6170 C   0  0  0  0  0
    4.2258    2.7865    2.7572 C   0  0  0  0  0
    3.6685    3.6917    3.7667 C   0  0  0  0  0
    3.5350    4.9669    3.6337 N   0  0  0  0  0
    3.9384    5.5132    2.4304 N   0  0  0  0  0
    4.5744    4.7942    1.4242 C   0  0  0  0  0
    5.0534    5.3010    0.4121 O   0  0  0  0  0
    3.6768    6.9471    2.2657 C   0  0  0  0  0
    2.1892    7.2529    2.1850 C   0  0  0  0  0
    1.4859    7.3626    3.4026 C   0  0  0  0  0
    0.1165    7.5954    3.4259 C   0  0  0  0  0
   -0.5772    7.7322    2.2296 C   0  0  0  0  0
    0.0854    7.6350    0.9977 C   0  0  0  0  0
   -0.6438    7.7820   -0.1935 C   0  0  0  0  0
   -0.0185    7.6880   -1.4341 C   0  0  0  0  0
    1.3443    7.4349   -1.4977 C   0  0  0  0  0
    2.0836    7.2794   -0.3214 C   0  0  0  0  0
    1.4837    7.3839    0.9552 C   0  0  0  0  0
    4.2365    1.1152    3.1507 Cl  0  0  0  0  0
    4.3041    2.4363   -0.6664 C   0  0  0  0  0
    3.2710    3.0869   -0.7649 O   0  0  0  0  0
    4.6203    1.3736   -1.4675 O   0  0  0  0  0
    3.5800    0.9440   -2.3589 C   0  0  0  0  0
    2.6454    0.0020   -1.6172 C   0  0  0  0  0
   10.5846    2.0014    1.0276 H   0  0  0  0  0
    9.1399    1.3016    0.2609 H   0  0  0  0  0
    9.2420    1.3758    2.0139 H   0  0  0  0  0
    9.0803    3.8392    0.1693 H   0  0  0  0  0
    9.1981    3.8725    1.9306 H   0  0  0  0  0
    5.4237    1.4821    0.8024 H   0  0  0  0  0
    3.3404    3.2276    4.7111 H   0  0  0  0  0
    4.2159    7.3507    1.4040 H   0  0  0  0  0
    4.1086    7.4590    3.1361 H   0  0  0  0  0
    2.0141    7.2392    4.3468 H   0  0  0  0  0
   -0.4098    7.6611    4.3740 H   0  0  0  0  0
   -1.6497    7.9108    2.2660 H   0  0  0  0  0
   -1.7146    7.9717   -0.1630 H   0  0  0  0  0
   -0.5962    7.8055   -2.3466 H   0  0  0  0  0
    1.8401    7.3507   -2.4613 H   0  0  0  0  0
    3.1443    7.0670   -0.4297 H   0  0  0  0  0
    4.0579    0.4134   -3.1885 H   0  0  0  0  0
    3.0382    1.7955   -2.7852 H   0  0  0  0  0
    3.1942   -0.8765   -1.2609 H   0  0  0  0  0
    1.8289   -0.3313   -2.2630 H   0  0  0  0  0
    2.2180    0.4837   -0.7313 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 26  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1989216

>  <PubChem CID>
53245498

>  <Formula>
C22H21ClN2O5

>  <Molecular Weight>
428.869000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C(C1=C(C=NN(C1=O)CC2=CC=CC3=CC=CC=C32)Cl)C(=O)OCC

>  <Isomeric SMILES>
CCOC(=O)C(C1=C(C=NN(C1=O)CC2=CC=CC3=CC=CC=C32)Cl)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C22H21ClN2O5/c1-3-29-21(27)19(22(28)30-4-2)18-17(23)12-24-25(20(18)26)13-15-10-7-9-14-8-5-6-11-16(14)15/h5-12,19H,3-4,13H2,1-2H3

>  <InChI Key>
BRVRNNCTGPTWPK-UHFFFAOYSA-N

