
 CHEMBL474470

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.2918    1.0422   -0.8005 C   0  0  0  0  0
    2.6550    0.6332   -0.2931 C   0  0  0  0  0
    3.3602    1.4284    0.6483 C   0  0  0  0  0
    4.6005    0.9771    1.1366 C   0  0  0  0  0
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    3.0933   -2.3318   -2.5398 C   0  0  0  0  0
    4.2778   -2.6168   -2.6665 O   0  0  0  0  0
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    3.8102    3.0019    3.7771 O   0  0  0  0  0
    1.6780    2.6755    4.7888 C   0  0  0  0  0
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   -0.0356    2.2823    3.2237 C   0  0  0  0  0
    0.7039    2.3805    2.1695 N   0  0  0  0  0
   -0.6649    2.3370    5.6237 N   0  0  0  0  0
   -2.1028    2.2426    5.3317 C   0  0  0  0  0
   -2.8002    2.5462    6.6528 C   0  0  0  0  0
   -1.8506    1.9450    7.6800 C   0  0  0  0  0
   -0.4714    2.3187    7.0858 C   0  0  0  0  0
   -2.0402    2.4364    9.0470 N   0  0  0  0  0
   -3.3065    2.0139    9.6262 C   0  0  0  0  0
    2.4589    2.9313    6.3221 Cl  0  0  0  0  0
    1.2784    1.0427   -1.8951 H   0  0  0  0  0
    0.9856    2.0435   -0.5005 H   0  0  0  0  0
    0.5349    0.3444   -0.4254 H   0  0  0  0  0
    5.1452    1.5621    1.8780 H   0  0  0  0  0
    6.1169   -0.5484    1.0756 H   0  0  0  0  0
    4.9536   -1.9041   -0.5839 H   0  0  0  0  0
    1.6023   -1.0841   -1.9180 H   0  0  0  0  0
    0.5252   -3.1128   -1.9084 H   0  0  0  0  0
   -1.0430   -4.3179   -3.3330 H   0  0  0  0  0
    1.8955   -4.3936   -6.5043 H   0  0  0  0  0
    3.4744   -3.2040   -5.0534 H   0  0  0  0  0
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    0.7980   -6.5532   -6.7708 H   0  0  0  0  0
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   -4.9476   -5.9695   -8.2455 H   0  0  0  0  0
    2.3089    3.3176    0.4017 H   0  0  0  0  0
    3.7245    3.4061    1.3904 H   0  0  0  0  0
   -1.0928    2.0462    3.0374 H   0  0  0  0  0
   -2.3431    1.2278    4.9932 H   0  0  0  0  0
   -2.4212    2.9633    4.5726 H   0  0  0  0  0
   -2.8877    3.6319    6.7859 H   0  0  0  0  0
   -3.8052    2.1150    6.6901 H   0  0  0  0  0
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    0.2703    1.5759    7.3954 H   0  0  0  0  0
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   -4.1624    2.4391    9.0928 H   0  0  0  0  0
   -3.3611    2.3572   10.6647 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  2  0  0  0
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  3 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL474470

>  <PubChem CID>
25209048

>  <Formula>
C30H31ClN6O3

>  <Molecular Weight>
559.067000

>  <IUPAC Name>
N-[3-[[5-chloro-4-[3-(methylamino)pyrrolidin-1-yl]-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-4-(6-methoxypyridin-3-yl)benzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CN=C(C=C3)OC)CN4C(=O)C(=C(C=N4)N5CCC(C5)NC)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CN=C(C=C3)OC)CN4C(=O)C(=C(C=N4)N5CCC(C5)NC)Cl

>  <InChI Std. ID>
InChI=1S/C30H31ClN6O3/c1-19-23(17-37-30(39)28(31)26(16-34-37)36-14-13-24(18-36)32-2)5-4-6-25(19)35-29(38)21-9-7-20(8-10-21)22-11-12-27(40-3)33-15-22/h4-12,15-16,24,32H,13-14,17-18H2,1-3H3,(H,35,38)

>  <InChI Key>
GWYXLDVXMGOIKD-UHFFFAOYSA-N

