
 CHEMBL2018518

 93 99  0  0  0  0  0  0  0  0999 V2000
    5.7204   -0.4964   -4.0732 C   0  0  0  0  0
    6.1085    0.7790   -3.3855 C   0  0  0  0  0
    6.9021    1.7769   -3.9731 C   0  0  0  0  0
    7.3136    2.9184   -3.2963 C   0  0  0  0  0
    6.9433    3.0931   -1.9530 C   0  0  0  0  0
    6.0941    2.1594   -1.3352 C   0  0  0  0  0
    5.7046    1.0161   -2.0519 C   0  0  0  0  0
    5.6353    2.3752    0.0956 C   0  0  0  0  0
    4.5896    3.4996    0.2946 C   0  0  0  0  0
    4.0799    3.4924    1.7549 C   0  0  0  0  0
    3.1100    4.6418    2.0312 C   0  0  0  0  0
    2.5166    5.2034    1.1087 O   0  0  0  0  0
    2.9128    5.0185    3.3649 N   0  0  0  0  0
    2.4665    6.3967    3.5656 C   0  0  0  0  0
    2.0590    6.7780    4.9905 C   0  0  0  0  0
    2.8547    6.0948    6.1140 C   0  0  0  0  0
    2.9180    4.5942    5.8014 C   0  0  0  0  0
    3.6007    4.3537    4.4673 C   0  0  0  0  0
    4.1907    6.6388    6.4534 N   0  0  0  0  0
    4.8162    7.6556    5.6134 C   0  0  0  0  0
    6.2318    7.9934    5.9574 C   0  0  0  0  0
    6.9899    8.8537    5.1517 C   0  0  0  0  0
    8.3132    9.1453    5.4861 C   0  0  0  0  0
    8.8847    8.5811    6.6258 C   0  0  0  0  0
    8.1280    7.7384    7.4402 C   0  0  0  0  0
    6.8046    7.4571    7.1007 C   0  0  0  0  0
    6.0339    6.6366    7.9119 N   0  0  0  0  0
    4.7622    6.2329    7.6477 C   0  0  0  0  0
    4.1968    5.4956    8.4555 O   0  0  0  0  0
    5.2429    4.8651    0.0510 C   0  0  0  0  0
    6.1288    5.2428    0.8286 O   0  0  0  0  0
    4.8508    5.6425   -1.0378 N   0  0  0  0  0
    4.0157    5.1395   -2.1357 C   0  0  0  0  0
    3.3734    6.2406   -2.9750 C   0  0  0  0  0
    4.3993    7.2854   -3.4531 C   0  0  0  0  0
    4.9931    7.8698   -2.1568 C   0  0  0  0  0
    5.6992    6.7970   -1.3378 C   0  0  0  0  0
    5.4327    6.7343   -4.3690 N   0  0  0  0  0
    4.8936    6.0820   -5.5775 C   0  0  0  0  0
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    5.9205    8.7847   -5.7395 C   0  0  0  0  0
    6.4549    7.7127   -4.7872 C   0  0  0  0  0
    8.0568    3.6534   -4.2455 C   0  0  0  0  0
    8.1418    3.0341   -5.4261 N   0  0  0  0  0
    7.4497    1.8989   -5.2254 N   0  0  0  0  0
    4.6542   -0.6997   -3.9340 H   0  0  0  0  0
    6.3001   -1.3299   -3.6625 H   0  0  0  0  0
    5.9116   -0.4467   -5.1498 H   0  0  0  0  0
    7.3001    3.9675   -1.4163 H   0  0  0  0  0
    5.0780    0.2710   -1.5616 H   0  0  0  0  0
    6.5253    2.5595    0.7114 H   0  0  0  0  0
    5.2107    1.4337    0.4705 H   0  0  0  0  0
    3.7388    3.3095   -0.3574 H   0  0  0  0  0
    4.9403    3.5680    2.4291 H   0  0  0  0  0
    3.5585    2.5520    1.9658 H   0  0  0  0  0
    1.6224    6.5983    2.8939 H   0  0  0  0  0
    3.2750    7.0473    3.2153 H   0  0  0  0  0
    2.0607    7.8680    5.1031 H   0  0  0  0  0
    1.0095    6.4738    5.1107 H   0  0  0  0  0
    2.2595    6.2128    7.0306 H   0  0  0  0  0
    3.4424    4.0355    6.5825 H   0  0  0  0  0
    1.8963    4.1930    5.7642 H   0  0  0  0  0
    4.6388    4.7043    4.4827 H   0  0  0  0  0
    3.6179    3.2754    4.2781 H   0  0  0  0  0
    4.2054    8.5625    5.6757 H   0  0  0  0  0
    4.8218    7.2791    4.5895 H   0  0  0  0  0
    6.5557    9.2951    4.2576 H   0  0  0  0  0
    8.9000    9.8080    4.8546 H   0  0  0  0  0
    9.9189    8.7987    6.8797 H   0  0  0  0  0
    8.5811    7.3044    8.3265 H   0  0  0  0  0
    6.4232    6.2625    8.7660 H   0  0  0  0  0
    3.2048    4.5257   -1.7407 H   0  0  0  0  0
    4.6379    4.4967   -2.7646 H   0  0  0  0  0
    2.8153    5.8020   -3.8083 H   0  0  0  0  0
    2.6163    6.7481   -2.3608 H   0  0  0  0  0
    3.8434    8.0853   -3.9559 H   0  0  0  0  0
    5.6722    8.7042   -2.3563 H   0  0  0  0  0
    4.1805    8.2972   -1.5533 H   0  0  0  0  0
    6.5863    6.4237   -1.8635 H   0  0  0  0  0
    6.0528    7.2490   -0.4040 H   0  0  0  0  0
    4.1733    5.2977   -5.3275 H   0  0  0  0  0
    5.7141    5.5438   -6.0722 H   0  0  0  0  0
    3.9627    6.5219   -7.4772 H   0  0  0  0  0
    3.3757    7.5204   -6.1550 H   0  0  0  0  0
    6.0551    7.7161   -7.6005 H   0  0  0  0  0
    4.7732    8.9234   -7.5678 H   0  0  0  0  0
    6.7424    9.4376   -6.0553 H   0  0  0  0  0
    5.1945    9.4242   -5.2240 H   0  0  0  0  0
    7.2666    7.1678   -5.2890 H   0  0  0  0  0
    6.9420    8.1823   -3.9278 H   0  0  0  0  0
    8.5315    4.6177   -4.1200 H   0  0  0  0  0
    7.3764    1.2437   -5.9953 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
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  9 30  1  0  0  0
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 45 46  1  0  0  0
 46 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2018518

>  <PubChem CID>
70689654

>  <Formula>
C36H47N7O3

>  <Molecular Weight>
625.818000

>  <IUPAC Name>
(2R)-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-/m1/s1

>  <InChI Key>
BIXIUWBEHSVRHZ-MUUNZHRXSA-N

