
 CHEMBL3895276

 80 86  0  0  0  0  0  0  0  0999 V2000
    0.6044   -0.2800    1.0873 C   0  0  0  0  0
    2.0343   -0.1833    0.5984 C   0  0  0  0  0
    2.7544   -1.3608    0.1610 C   0  0  0  0  0
    4.0687   -1.0095   -0.2686 C   0  0  0  0  0
    5.0767   -1.7809   -0.8264 C   0  0  0  0  0
    6.1264   -0.9265   -1.0180 N   0  0  0  0  0
    5.8823    0.3472   -0.7109 N   0  0  0  0  0
    4.6221    0.3469   -0.2600 C   0  0  0  0  0
    3.8813    1.4574    0.1661 C   0  0  0  0  0
    2.5802    1.1476    0.5768 C   0  0  0  0  0
    5.2428   -3.1985   -1.2199 C   0  0  0  0  0
    2.1842   -2.7206    0.1443 C   0  0  0  0  0
    2.9789   -3.7584    0.4062 N   0  0  0  0  0
    2.4692   -4.9866    0.1800 C   0  0  0  0  0
    1.1529   -5.2086   -0.2237 C   0  0  0  0  0
    0.7190   -6.6064   -0.5600 C   0  0  0  0  0
    1.8497   -7.5127   -0.8653 N   0  0  0  0  0
    2.8515   -7.4877    0.2083 C   0  0  0  0  0
    3.4816   -6.1024    0.2406 C   0  0  0  0  0
    1.4956   -8.7351   -1.3758 C   0  0  0  0  0
    1.5020  -10.0015   -0.8300 C   0  0  0  0  0
    1.0426  -10.8501   -1.8565 C   0  0  0  0  0
    0.7663  -10.1863   -2.9795 N   0  0  0  0  0
    1.0466   -8.9031   -2.6698 N   0  0  0  0  0
    0.8700   -7.8945   -3.6874 C   0  0  0  0  0
    0.8543  -12.3551   -1.7735 C   0  0  0  0  0
    1.6440  -13.1685   -0.7698 C   0  0  0  0  0
    0.1850  -12.9502   -0.5514 C   0  0  0  0  0
    0.3234   -4.0870   -0.2974 C   0  0  0  0  0
    0.8820   -2.8589   -0.1564 N   0  0  0  0  0
   -1.0498   -4.1203   -0.6286 N   0  0  0  0  0
   -1.6822   -2.7745   -0.5788 C   0  0  0  0  0
   -3.0622   -2.7576   -1.2435 C   0  0  0  0  0
   -3.9686   -3.8867   -0.7479 C   0  0  0  0  0
   -3.2401   -5.2471   -0.8613 C   0  0  0  0  0
   -1.9316   -5.1473   -0.0395 C   0  0  0  0  0
   -2.9341   -5.6094   -2.3327 C   0  0  0  0  0
   -4.1183   -6.3799   -0.2896 C   0  0  0  0  0
   -4.3080   -3.6806    0.6343 O   0  0  0  0  0
   -5.3855   -2.7786    0.8425 C   0  0  0  0  0
    0.3158    0.6120    1.6531 H   0  0  0  0  0
    0.4711   -1.1285    1.7664 H   0  0  0  0  0
   -0.0754   -0.3601    0.2333 H   0  0  0  0  0
    7.0452   -1.1534   -1.3850 H   0  0  0  0  0
    4.2823    2.4594    0.1576 H   0  0  0  0  0
    1.9535    1.9803    0.9021 H   0  0  0  0  0
    6.1094   -3.3299   -1.8806 H   0  0  0  0  0
    4.3733   -3.5653   -1.7738 H   0  0  0  0  0
    5.4234   -3.8235   -0.3390 H   0  0  0  0  0
    0.1951   -7.0300    0.3057 H   0  0  0  0  0
    0.0494   -6.5708   -1.4252 H   0  0  0  0  0
    3.6428   -8.2276    0.0316 H   0  0  0  0  0
    2.3855   -7.7244    1.1746 H   0  0  0  0  0
    4.1394   -5.9957   -0.6306 H   0  0  0  0  0
    4.1020   -5.9969    1.1380 H   0  0  0  0  0
    1.7925  -10.2720    0.1733 H   0  0  0  0  0
    1.5168   -7.0385   -3.4802 H   0  0  0  0  0
   -0.1800   -7.5902   -3.6823 H   0  0  0  0  0
    1.1334   -8.3192   -4.6583 H   0  0  0  0  0
    0.6024  -12.8209   -2.7226 H   0  0  0  0  0
    2.3386  -12.6699   -0.1046 H   0  0  0  0  0
    1.9736  -14.1561   -1.0755 H   0  0  0  0  0
   -0.4863  -13.7844   -0.7162 H   0  0  0  0  0
   -0.1318  -12.2863    0.2413 H   0  0  0  0  0
   -1.0838   -2.0324   -1.1229 H   0  0  0  0  0
   -1.7729   -2.4457    0.4643 H   0  0  0  0  0
   -3.5208   -1.7821   -1.0549 H   0  0  0  0  0
   -2.9400   -2.8336   -2.3297 H   0  0  0  0  0
   -4.8899   -3.9153   -1.3433 H   0  0  0  0  0
   -2.1309   -4.9045    1.0129 H   0  0  0  0  0
   -1.5093   -6.1432   -0.0331 H   0  0  0  0  0
   -2.2577   -4.9000   -2.8187 H   0  0  0  0  0
   -3.8548   -5.6412   -2.9282 H   0  0  0  0  0
   -2.4580   -6.5958   -2.4032 H   0  0  0  0  0
   -4.3349   -6.2360    0.7747 H   0  0  0  0  0
   -3.6194   -7.3528   -0.3920 H   0  0  0  0  0
   -5.0715   -6.4420   -0.8242 H   0  0  0  0  0
   -5.5573   -2.7031    1.9189 H   0  0  0  0  0
   -6.2963   -3.1556    0.3718 H   0  0  0  0  0
   -5.1448   -1.7820    0.4637 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 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 29  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
 37 72  1  0  0  0
 37 73  1  0  0  0
 37 74  1  0  0  0
 38 75  1  0  0  0
 38 76  1  0  0  0
 38 77  1  0  0  0
 39 40  1  0  0  0
 40 78  1  0  0  0
 40 79  1  0  0  0
 40 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3895276

>  <PubChem CID>
134137602

>  <Formula>
C31H40N8O

>  <Molecular Weight>
540.716000

>  <IUPAC Name>
6-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-(3,5-dimethyl-2H-indazol-4-yl)-4-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=C(NN=C2C=C1)C)C3=NC4=C(CN(CC4)C5=CC(=NN5C)C6CC6)C(=N3)N7CCC(C(C7)(C)C)OC

>  <Isomeric SMILES>
CC1=C(C2=C(NN=C2C=C1)C)C3=NC4=C(CN(CC4)C5=CC(=NN5C)C6CC6)C(=N3)N7CC[C@@H](C(C7)(C)C)OC

>  <InChI Std. ID>
InChI=1S/C31H40N8O/c1-18-7-10-23-28(19(2)34-35-23)27(18)29-32-22-11-13-38(26-15-24(20-8-9-20)36-37(26)5)16-21(22)30(33-29)39-14-12-25(40-6)31(3,4)17-39/h7,10,15,20,25H,8-9,11-14,16-17H2,1-6H3,(H,34,35)/t25-/m0/s1

>  <InChI Key>
CGJKBKFUADPKTN-VWLOTQADSA-N

