
 CHEMBL2024589

 72 77  0  0  0  0  0  0  0  0999 V2000
    9.3518    2.3270   -1.9603 C   0  0  0  0  0
    8.5649    3.2005   -1.0297 C   0  0  0  0  0
    9.0895    3.7719    0.1409 C   0  0  0  0  0
    8.3474    4.5745    0.9996 C   0  0  0  0  0
    7.0013    4.8461    0.7021 C   0  0  0  0  0
    6.4219    4.2726   -0.4416 C   0  0  0  0  0
    7.2010    3.4574   -1.2787 C   0  0  0  0  0
    4.9606    4.5158   -0.7625 C   0  0  0  0  0
    4.0241    3.4027   -0.2451 C   0  0  0  0  0
    3.8767    3.4329    1.2846 C   0  0  0  0  0
    3.1354    2.2175    1.8174 C   0  0  0  0  0
    1.9191    2.2941    2.0091 O   0  0  0  0  0
    3.8620    1.0563    2.0538 N   0  0  0  0  0
    3.1991   -0.0632    2.7117 C   0  0  0  0  0
    3.8929   -0.4640    4.0197 C   0  0  0  0  0
    5.4354   -0.4354    3.9283 C   0  0  0  0  0
    5.9067   -0.3009    2.4746 C   0  0  0  0  0
    5.2951    0.9169    1.7986 C   0  0  0  0  0
    6.1116    0.5081    4.8558 N   0  0  0  0  0
    7.4969    0.1893    5.2013 C   0  0  0  0  0
    8.0288    0.9497    6.3734 C   0  0  0  0  0
    9.1721    0.5426    7.0697 C   0  0  0  0  0
    9.6781    1.3315    8.1050 C   0  0  0  0  0
    9.0538    2.5339    8.4386 C   0  0  0  0  0
    7.9252    2.9517    7.7344 C   0  0  0  0  0
    7.4242    2.1540    6.7075 C   0  0  0  0  0
    6.3103    2.5575    5.9845 N   0  0  0  0  0
    5.6411    1.7965    5.0699 C   0  0  0  0  0
    4.6481    2.2870    4.5441 O   0  0  0  0  0
    2.6831    3.4962   -0.9597 C   0  0  0  0  0
    2.4716    2.5867   -1.9471 N   0  0  0  0  0
    1.2716    2.6120   -2.5756 C   0  0  0  0  0
    0.2711    3.5225   -2.2817 C   0  0  0  0  0
    0.5077    4.4722   -1.2955 C   0  0  0  0  0
    1.7310    4.4637   -0.6289 C   0  0  0  0  0
   -1.0064    3.4697   -3.0057 C   0  0  0  0  0
   -1.8882    4.3008   -2.8280 O   0  0  0  0  0
    9.2466    4.9217    2.0322 C   0  0  0  0  0
   10.4604    4.3932    1.8592 N   0  0  0  0  0
   10.3399    3.7151    0.7044 N   0  0  0  0  0
    9.0507    2.4961   -2.9994 H   0  0  0  0  0
    9.1908    1.2741   -1.7102 H   0  0  0  0  0
   10.4230    2.5427   -1.8925 H   0  0  0  0  0
    6.4179    5.4792    1.3648 H   0  0  0  0  0
    6.7384    3.0166   -2.1631 H   0  0  0  0  0
    4.8711    4.6087   -1.8543 H   0  0  0  0  0
    4.6542    5.4930   -0.3661 H   0  0  0  0  0
    4.4577    2.4357   -0.5303 H   0  0  0  0  0
    3.3360    4.3246    1.6238 H   0  0  0  0  0
    4.8427    3.5111    1.7845 H   0  0  0  0  0
    3.2101   -0.9018    2.0051 H   0  0  0  0  0
    2.1461    0.1548    2.9184 H   0  0  0  0  0
    3.5247    0.1470    4.8505 H   0  0  0  0  0
    3.5703   -1.4861    4.2601 H   0  0  0  0  0
    5.7608   -1.4270    4.2731 H   0  0  0  0  0
    6.9987   -0.2567    2.4034 H   0  0  0  0  0
    5.6036   -1.2022    1.9246 H   0  0  0  0  0
    5.8260    1.8091    2.1371 H   0  0  0  0  0
    5.4372    0.8431    0.7158 H   0  0  0  0  0
    8.1184    0.4141    4.3267 H   0  0  0  0  0
    7.5575   -0.8839    5.4135 H   0  0  0  0  0
    9.6805   -0.3811    6.8042 H   0  0  0  0  0
   10.5660    1.0141    8.6463 H   0  0  0  0  0
    9.4499    3.1481    9.2433 H   0  0  0  0  0
    7.4464    3.8905    7.9966 H   0  0  0  0  0
    5.8738    3.4473    6.1814 H   0  0  0  0  0
    1.1483    1.8515   -3.3407 H   0  0  0  0  0
   -0.2544    5.2013   -1.0315 H   0  0  0  0  0
    1.9114    5.1936    0.1535 H   0  0  0  0  0
   -1.1342    2.6443   -3.7258 H   0  0  0  0  0
    9.0608    5.5353    2.9039 H   0  0  0  0  0
   11.1532    3.2260    0.3501 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  7  1  0  0  0
  2  3  2  0  0  0
  3 40  1  0  0  0
  3  4  1  0  0  0
  4 38  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 30  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 28  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 20 61  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 23 24  2  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 25 26  2  0  0  0
 25 65  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
 36 37  2  0  0  0
 36 70  1  0  0  0
 38 39  2  0  0  0
 38 71  1  0  0  0
 39 40  1  0  0  0
 40 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2024589

>  <PubChem CID>
11341642

>  <Formula>
C31H32N6O3

>  <Molecular Weight>
536.636000

>  <IUPAC Name>
6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)CC(CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)C6=NC=C(C=C6)C=O)C=NN2

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)CC(CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)C6=NC=C(C=C6)C=O)C=NN2

>  <InChI Std. ID>
InChI=1S/C31H32N6O3/c1-20-12-22(14-25-17-33-35-30(20)25)13-24(27-7-6-21(19-38)16-32-27)15-29(39)36-10-8-26(9-11-36)37-18-23-4-2-3-5-28(23)34-31(37)40/h2-7,12,14,16-17,19,24,26H,8-11,13,15,18H2,1H3,(H,33,35)(H,34,40)

>  <InChI Key>
DGLCQJOSRUUFHF-UHFFFAOYSA-N

