
 CHEMBL2018517

 93 99  0  0  0  0  0  0  0  0999 V2000
    6.0079   -1.9773    2.5492 C   0  0  0  0  0
    5.2270   -1.1259    1.5934 C   0  0  0  0  0
    4.0188   -1.5101    0.9908 C   0  0  0  0  0
    3.3279   -0.7120    0.0860 C   0  0  0  0  0
    3.8474    0.5452   -0.2661 C   0  0  0  0  0
    5.0548    0.9730    0.3100 C   0  0  0  0  0
    5.7239    0.1372    1.2171 C   0  0  0  0  0
    5.6569    2.3088   -0.0620 C   0  0  0  0  0
    4.7644    3.5230    0.2425 C   0  0  0  0  0
    4.4655    3.6744    1.7394 C   0  0  0  0  0
    3.6399    4.9290    1.9752 C   0  0  0  0  0
    2.4438    4.9166    1.6713 O   0  0  0  0  0
    4.2706    6.0725    2.4749 N   0  0  0  0  0
    5.5635    5.9988    3.1593 C   0  0  0  0  0
    6.2013    7.3347    3.5256 C   0  0  0  0  0
    5.2179    8.3935    4.0289 C   0  0  0  0  0
    4.0761    8.5122    3.0154 C   0  0  0  0  0
    3.3736    7.1848    2.7930 C   0  0  0  0  0
    4.7365    8.2501    5.4222 N   0  0  0  0  0
    4.6704    6.9317    6.0401 C   0  0  0  0  0
    4.0766    6.8731    7.4059 C   0  0  0  0  0
    3.9610    5.6547    8.0881 C   0  0  0  0  0
    3.3658    5.6099    9.3468 C   0  0  0  0  0
    2.8848    6.7830    9.9289 C   0  0  0  0  0
    3.0050    7.9993    9.2533 C   0  0  0  0  0
    3.6008    8.0332    7.9941 C   0  0  0  0  0
    3.7177    9.2310    7.3001 N   0  0  0  0  0
    4.2496    9.3788    6.0556 C   0  0  0  0  0
    4.2658   10.4997    5.5477 O   0  0  0  0  0
    5.5055    4.7674   -0.2443 C   0  0  0  0  0
    6.6266    5.0178    0.2113 O   0  0  0  0  0
    4.8771    5.6173   -1.1589 N   0  0  0  0  0
    3.9201    5.0894   -2.1367 C   0  0  0  0  0
    3.2576    6.1403   -3.0221 C   0  0  0  0  0
    4.2675    7.1354   -3.6195 C   0  0  0  0  0
    4.9284    7.7933   -2.3931 C   0  0  0  0  0
    5.6915    6.7610   -1.5745 C   0  0  0  0  0
    5.2664    6.5238   -4.5344 N   0  0  0  0  0
    4.7032    5.6952   -5.6134 C   0  0  0  0  0
    3.9747    6.5027   -6.6883 C   0  0  0  0  0
    4.8772    7.5849   -7.2744 C   0  0  0  0  0
    5.5479    8.4067   -6.1779 C   0  0  0  0  0
    6.1997    7.5014   -5.1298 C   0  0  0  0  0
    2.1876   -1.4696   -0.2625 C   0  0  0  0  0
    2.1461   -2.6533    0.3533 N   0  0  0  0  0
    3.2642   -2.6510    1.1004 N   0  0  0  0  0
    6.3098   -1.3901    3.4227 H   0  0  0  0  0
    6.9040   -2.3654    2.0547 H   0  0  0  0  0
    5.4171   -2.8253    2.9076 H   0  0  0  0  0
    3.3163    1.1662   -0.9813 H   0  0  0  0  0
    6.6684    0.4717    1.6478 H   0  0  0  0  0
    5.8882    2.2837   -1.1357 H   0  0  0  0  0
    6.6260    2.4266    0.4410 H   0  0  0  0  0
    3.8102    3.3950   -0.2649 H   0  0  0  0  0
    5.3758    3.6421    2.3398 H   0  0  0  0  0
    3.8584    2.8319    2.0949 H   0  0  0  0  0
    6.2785    5.4627    2.5338 H   0  0  0  0  0
    5.4287    5.3688    4.0433 H   0  0  0  0  0
    7.0158    7.1786    4.2422 H   0  0  0  0  0
    6.6745    7.7294    2.6150 H   0  0  0  0  0
    5.7598    9.3495    4.0058 H   0  0  0  0  0
    3.3443    9.2661    3.3257 H   0  0  0  0  0
    4.4900    8.8542    2.0571 H   0  0  0  0  0
    2.7902    6.9030    3.6768 H   0  0  0  0  0
    2.6540    7.3048    1.9738 H   0  0  0  0  0
    5.6906    6.5367    6.0882 H   0  0  0  0  0
    4.0523    6.2952    5.4035 H   0  0  0  0  0
    4.3242    4.7343    7.6348 H   0  0  0  0  0
    3.2691    4.6625    9.8697 H   0  0  0  0  0
    2.4135    6.7480   10.9078 H   0  0  0  0  0
    2.6234    8.9052    9.7140 H   0  0  0  0  0
    3.3717   10.0867    7.7110 H   0  0  0  0  0
    3.1140    4.5713   -1.6119 H   0  0  0  0  0
    4.4483    4.3444   -2.7427 H   0  0  0  0  0
    2.6545    5.6545   -3.7964 H   0  0  0  0  0
    2.5355    6.7016   -2.4121 H   0  0  0  0  0
    3.6911    7.9012   -4.1511 H   0  0  0  0  0
    5.5904    8.6176   -2.6746 H   0  0  0  0  0
    4.1514    8.2478   -1.7630 H   0  0  0  0  0
    6.5515    6.3748   -2.1354 H   0  0  0  0  0
    6.0916    7.2480   -0.6762 H   0  0  0  0  0
    4.0499    4.9099   -5.2217 H   0  0  0  0  0
    5.5283    5.1440   -6.0859 H   0  0  0  0  0
    3.6467    5.8308   -7.4899 H   0  0  0  0  0
    3.0709    6.9594   -6.2689 H   0  0  0  0  0
    5.6519    7.1118   -7.8907 H   0  0  0  0  0
    4.2991    8.2393   -7.9358 H   0  0  0  0  0
    6.3081    9.0584   -6.6234 H   0  0  0  0  0
    4.8106    9.0666   -5.7063 H   0  0  0  0  0
    7.0213    6.9468   -5.6036 H   0  0  0  0  0
    6.6925    8.1099   -4.3662 H   0  0  0  0  0
    1.3891   -1.2039   -0.9427 H   0  0  0  0  0
    3.4601   -3.4657    1.6693 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3 46  1  0  0  0
  3  4  1  0  0  0
  4 44  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
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  9 30  1  0  0  0
  9 10  1  0  0  0
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 10 11  1  0  0  0
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 45 46  1  0  0  0
 46 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2018517

>  <PubChem CID>
57404535

>  <Formula>
C36H47N7O3

>  <Molecular Weight>
625.818000

>  <IUPAC Name>
(2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)CC(CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)C(=O)N6CCC(CC6)N7CCCCC7)C=NN2

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)C[C@@H](CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)C(=O)N6CCC(CC6)N7CCCCC7)C=NN2

>  <InChI Std. ID>
InChI=1S/C36H47N7O3/c1-25-19-26(21-29-23-37-39-34(25)29)20-28(35(45)42-17-9-30(10-18-42)40-13-5-2-6-14-40)22-33(44)41-15-11-31(12-16-41)43-24-27-7-3-4-8-32(27)38-36(43)46/h3-4,7-8,19,21,23,28,30-31H,2,5-6,9-18,20,22,24H2,1H3,(H,37,39)(H,38,46)/t28-/m0/s1

>  <InChI Key>
BIXIUWBEHSVRHZ-NDEPHWFRSA-N

