
 CHEMBL2391443

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.3480   -1.6805   -1.8483 C   0  0  0  0  0
    2.7257   -1.6312   -1.2383 C   0  0  0  0  0
    3.2584   -0.4682   -1.0349 N   0  0  0  0  0
    4.5517   -0.4376   -0.5583 N   0  0  0  0  0
    5.3189   -1.5698   -0.2976 C   0  0  0  0  0
    6.5073   -1.5243    0.0034 O   0  0  0  0  0
    4.6100   -2.8797   -0.3930 C   0  0  0  0  0
    3.3650   -2.9130   -0.8811 C   0  0  0  0  0
    5.3687   -4.1122    0.0224 C   0  0  0  0  0
    5.6010   -4.2172    1.5152 C   0  0  0  0  0
    4.6085   -4.7185    2.3696 C   0  0  0  0  0
    4.8369   -4.7873    3.7462 C   0  0  0  0  0
    6.0453   -4.3552    4.2897 C   0  0  0  0  0
    7.0356   -3.8542    3.4497 C   0  0  0  0  0
    6.8164   -3.7893    2.0727 C   0  0  0  0  0
    3.6111   -5.4109    4.7818 Cl  0  0  0  0  0
    5.1446    0.8858   -0.3514 C   0  0  0  0  0
    4.8287    1.4302    1.0457 C   0  0  0  0  0
    5.5309    2.3013    1.5558 O   0  0  0  0  0
    3.6242    0.9656    1.5476 N   0  0  0  0  0
    3.0345    1.2349    2.7940 C   0  0  0  0  0
    3.6515    1.9791    3.8014 C   0  0  0  0  0
    3.0080    2.1868    5.0271 C   0  0  0  0  0
    1.7418    1.6498    5.2479 C   0  0  0  0  0
    1.1141    0.9063    4.2516 C   0  0  0  0  0
    1.7621    0.6985    3.0297 C   0  0  0  0  0
    0.7897    1.9541    7.0688 I   0  0  0  0  0
    1.0965   -2.6895   -2.1864 H   0  0  0  0  0
    1.3099   -1.0070   -2.7108 H   0  0  0  0  0
    0.6131   -1.3536   -1.1086 H   0  0  0  0  0
    2.8028   -3.8299   -0.9981 H   0  0  0  0  0
    6.3288   -4.1552   -0.5090 H   0  0  0  0  0
    4.8333   -5.0152   -0.3008 H   0  0  0  0  0
    3.6575   -5.0587    1.9667 H   0  0  0  0  0
    6.2184   -4.4020    5.3603 H   0  0  0  0  0
    7.9787   -3.5039    3.8641 H   0  0  0  0  0
    7.6000   -3.3817    1.4353 H   0  0  0  0  0
    4.7439    1.5775   -1.0995 H   0  0  0  0  0
    6.2322    0.8308   -0.4621 H   0  0  0  0  0
    3.1131    0.3637    0.9041 H   0  0  0  0  0
    4.6418    2.4043    3.6687 H   0  0  0  0  0
    3.5140    2.7663    5.7952 H   0  0  0  0  0
    0.1260    0.4820    4.4091 H   0  0  0  0  0
    1.2562    0.1156    2.2647 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391443

>  <PubChem CID>
71699139

>  <Formula>
C20H17ClIN3O2

>  <Molecular Weight>
493.729000

>  <IUPAC Name>
2-[5-[(3-chlorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC(=CC=C2)Cl)CC(=O)NC3=CC=C(C=C3)I

>  <Isomeric SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC(=CC=C2)Cl)CC(=O)NC3=CC=C(C=C3)I

>  <InChI Std. ID>
InChI=1S/C20H17ClIN3O2/c1-13-9-15(10-14-3-2-4-16(21)11-14)20(27)25(24-13)12-19(26)23-18-7-5-17(22)6-8-18/h2-9,11H,10,12H2,1H3,(H,23,26)

>  <InChI Key>
PSLAZNCKJKOLBS-UHFFFAOYSA-N

