
 CHEMBL2024587

 73 78  0  0  0  0  0  0  0  0999 V2000
    1.1519   -0.7397    2.1202 C   0  0  0  0  0
    2.4646   -0.3732    1.5066 C   0  0  0  0  0
    2.6013   -0.2832    0.1283 C   0  0  0  0  0
    3.7678   -0.0264   -0.5030 N   0  0  0  0  0
    4.8728    0.1518    0.2590 C   0  0  0  0  0
    4.8247    0.0999    1.6517 C   0  0  0  0  0
    3.6087   -0.1726    2.2767 C   0  0  0  0  0
    6.1818    0.3304   -0.4996 C   0  0  0  0  0
    6.8853    1.6499   -0.0929 C   0  0  0  0  0
    7.7499    2.3311   -1.1406 C   0  0  0  0  0
    7.3611    2.3958   -2.4886 C   0  0  0  0  0
    8.1197    3.0528   -3.4789 C   0  0  0  0  0
    9.2715    3.7105   -3.0270 C   0  0  0  0  0
    9.6755    3.7120   -1.6975 C   0  0  0  0  0
    8.9139    3.0125   -0.7413 C   0  0  0  0  0
   10.8474    4.5035   -1.6862 C   0  0  0  0  0
   11.1786    4.9595   -2.8973 N   0  0  0  0  0
   10.2059    4.4685   -3.6859 N   0  0  0  0  0
    7.6412    3.0644   -4.9001 C   0  0  0  0  0
    7.0187   -0.9457   -0.3135 C   0  0  0  0  0
    8.2907   -0.9524   -1.1361 C   0  0  0  0  0
    8.2087   -1.1310   -2.3533 O   0  0  0  0  0
    9.5156   -0.7606   -0.4961 N   0  0  0  0  0
   10.7072   -1.0189   -1.2978 C   0  0  0  0  0
   11.9482   -0.2691   -0.8190 C   0  0  0  0  0
   12.1895   -0.3324    0.7008 C   0  0  0  0  0
   10.8740    0.0353    1.4088 C   0  0  0  0  0
    9.7090   -0.8270    0.9499 C   0  0  0  0  0
   12.8008   -1.5684    1.2511 N   0  0  0  0  0
   13.4091   -2.5440    0.3472 C   0  0  0  0  0
   13.8530   -3.8085    1.0148 C   0  0  0  0  0
   14.1037   -4.9831    0.2948 C   0  0  0  0  0
   14.6060   -6.1116    0.9470 C   0  0  0  0  0
   14.8740   -6.0673    2.3153 C   0  0  0  0  0
   14.6376   -4.8955    3.0340 C   0  0  0  0  0
   14.1249   -3.7787    2.3753 C   0  0  0  0  0
   13.8905   -2.5998    3.0698 N   0  0  0  0  0
   13.2721   -1.4959    2.5624 C   0  0  0  0  0
   13.1274   -0.5152    3.2922 O   0  0  0  0  0
    0.3389   -0.1678    1.6618 H   0  0  0  0  0
    1.1405   -0.5279    3.1945 H   0  0  0  0  0
    0.9604   -1.8084    1.9786 H   0  0  0  0  0
    1.7529   -0.4339   -0.5342 H   0  0  0  0  0
    5.7181    0.2395    2.2513 H   0  0  0  0  0
    3.5661   -0.2422    3.3607 H   0  0  0  0  0
    5.9068    0.3751   -1.5583 H   0  0  0  0  0
    7.4848    1.4696    0.8088 H   0  0  0  0  0
    6.1326    2.3987    0.1921 H   0  0  0  0  0
    6.4311    1.9273   -2.8081 H   0  0  0  0  0
    9.2199    3.0267    0.3001 H   0  0  0  0  0
   11.4699    4.7637   -0.8398 H   0  0  0  0  0
   10.2352    4.6904   -4.6739 H   0  0  0  0  0
    7.1918    2.1011   -5.1647 H   0  0  0  0  0
    8.4683    3.2408   -5.5945 H   0  0  0  0  0
    6.8945    3.8524   -5.0356 H   0  0  0  0  0
    6.4346   -1.8080   -0.6689 H   0  0  0  0  0
    7.1913   -1.1737    0.7380 H   0  0  0  0  0
   10.5242   -0.7492   -2.3445 H   0  0  0  0  0
   10.8664   -2.1023   -1.2810 H   0  0  0  0  0
   12.8278   -0.5994   -1.3818 H   0  0  0  0  0
   11.8073    0.7888   -1.0826 H   0  0  0  0  0
   12.9165    0.4606    0.9279 H   0  0  0  0  0
   10.9498   -0.0333    2.4974 H   0  0  0  0  0
   10.6417    1.0844    1.1846 H   0  0  0  0  0
    9.8603   -1.8793    1.2180 H   0  0  0  0  0
    8.8237   -0.4749    1.4801 H   0  0  0  0  0
   14.2766   -2.0675   -0.1236 H   0  0  0  0  0
   12.6783   -2.8084   -0.4182 H   0  0  0  0  0
   13.9199   -5.0237   -0.7764 H   0  0  0  0  0
   14.7978   -7.0232    0.3856 H   0  0  0  0  0
   15.2709   -6.9441    2.8206 H   0  0  0  0  0
   14.8521   -4.8678    4.0986 H   0  0  0  0  0
   14.1406   -2.5295    4.0464 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  8 20  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 19  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 18 52  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 28 66  1  0  0  0
 29 38  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 36  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 35 36  2  0  0  0
 35 72  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 73  1  0  0  0
 38 39  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2024587

>  <PubChem CID>
11785754

>  <Formula>
C31H34N6O2

>  <Molecular Weight>
522.653000

>  <IUPAC Name>
3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methylpyridin-2-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CN=C(C=C1)C(CC2=CC(=C3C(=C2)C=NN3)C)CC(=O)N4CCC(CC4)N5CC6=CC=CC=C6NC5=O

>  <Isomeric SMILES>
CC1=CN=C(C=C1)C(CC2=CC(=C3C(=C2)C=NN3)C)CC(=O)N4CCC(CC4)N5CC6=CC=CC=C6NC5=O

>  <InChI Std. ID>
InChI=1S/C31H34N6O2/c1-20-7-8-27(32-17-20)24(14-22-13-21(2)30-25(15-22)18-33-35-30)16-29(38)36-11-9-26(10-12-36)37-19-23-5-3-4-6-28(23)34-31(37)39/h3-8,13,15,17-18,24,26H,9-12,14,16,19H2,1-2H3,(H,33,35)(H,34,39)

>  <InChI Key>
BFYVDPGLTOOFNJ-UHFFFAOYSA-N

