
 CHEMBL3647026

 71 77  0  0  0  0  0  0  0  0999 V2000
    0.6605    0.4498    0.3345 C   0  0  0  0  0
    2.1055    0.0988    0.6321 C   0  0  0  0  0
    3.0040    1.1313    1.3235 C   0  0  0  0  0
    3.2353    0.0585    2.3921 C   0  0  0  0  0
    2.2009   -0.7503    1.7939 N   0  0  0  0  0
    2.2983   -2.1710    1.7255 C   0  0  0  0  0
    2.9165   -2.7712    0.6764 N   0  0  0  0  0
    2.8692   -4.1167    0.6109 C   0  0  0  0  0
    2.2414   -4.8715    1.5343 N   0  0  0  0  0
    1.6851   -4.2566    2.5967 C   0  0  0  0  0
    1.6849   -2.8895    2.7475 C   0  0  0  0  0
    1.0589   -2.2069    3.9330 C   0  0  0  0  0
    0.4343   -3.1287    4.9223 N   0  0  0  0  0
    1.0834   -4.4522    4.9923 C   0  0  0  0  0
    1.0291   -5.1286    3.6271 C   0  0  0  0  0
    0.0573   -2.5430    6.1215 C   0  0  0  0  0
    0.5201   -2.6457    7.4274 C   0  0  0  0  0
   -0.3000   -1.7796    8.1904 C   0  0  0  0  0
   -1.2165   -1.1664    7.4441 N   0  0  0  0  0
   -1.0110   -1.6645    6.2067 N   0  0  0  0  0
   -1.9384   -1.2954    5.1632 C   0  0  0  0  0
   -0.1670   -1.5524    9.6961 C   0  0  0  0  0
   -0.4517   -0.1697   10.2502 C   0  0  0  0  0
   -1.4219   -1.2715   10.5010 C   0  0  0  0  0
    1.8252   -3.5541    8.0340 Cl  0  0  0  0  0
    3.6090   -4.8584   -0.4381 C   0  0  0  0  0
    4.2660   -6.1362   -0.2038 C   0  0  0  0  0
    4.9647   -6.8915   -1.2123 C   0  0  0  0  0
    5.1144   -6.4751   -2.5367 C   0  0  0  0  0
    4.5020   -5.2500   -2.8150 C   0  0  0  0  0
    4.4808   -4.6206   -3.9975 N   0  0  0  0  0
    3.7662   -3.5200   -3.7739 N   0  0  0  0  0
    3.2876   -3.3892   -2.4986 C   0  0  0  0  0
    3.7729   -4.4798   -1.8023 C   0  0  0  0  0
    2.4704   -2.2048   -2.1823 C   0  0  0  0  0
    4.2400   -6.7932    1.1659 C   0  0  0  0  0
    2.3803    2.3717    1.7394 O   0  0  0  0  0
    3.2438    3.3673    2.2679 C   0  0  0  0  0
    0.1140   -0.4295   -0.0241 H   0  0  0  0  0
    0.6055    1.2136   -0.4477 H   0  0  0  0  0
    0.1387    0.8328    1.2183 H   0  0  0  0  0
    2.6053   -0.3133   -0.2413 H   0  0  0  0  0
    3.9015    1.3406    0.7260 H   0  0  0  0  0
    4.2247   -0.4072    2.3673 H   0  0  0  0  0
    2.9821    0.3523    3.4149 H   0  0  0  0  0
    1.8321   -1.6195    4.4444 H   0  0  0  0  0
    0.2900   -1.5253    3.5561 H   0  0  0  0  0
    0.5637   -5.0955    5.7130 H   0  0  0  0  0
    2.1277   -4.3470    5.3130 H   0  0  0  0  0
   -0.0102   -5.3052    3.3268 H   0  0  0  0  0
    1.5385   -6.0978    3.6779 H   0  0  0  0  0
   -1.4547   -0.5635    4.5132 H   0  0  0  0  0
   -2.8294   -0.8464    5.6120 H   0  0  0  0  0
   -2.2247   -2.1912    4.6079 H   0  0  0  0  0
    0.6103   -2.1224   10.1927 H   0  0  0  0  0
   -0.7428    0.6157    9.5618 H   0  0  0  0  0
    0.1567    0.1750   11.0792 H   0  0  0  0  0
   -1.4817   -1.6827   11.5013 H   0  0  0  0  0
   -2.3750   -1.2345    9.9838 H   0  0  0  0  0
    5.4114   -7.8497   -0.9423 H   0  0  0  0  0
    5.6437   -7.0466   -3.2860 H   0  0  0  0  0
    3.6285   -2.8835   -4.5514 H   0  0  0  0  0
    2.0089   -1.7832   -3.0819 H   0  0  0  0  0
    3.1297   -1.4360   -1.7765 H   0  0  0  0  0
    1.6581   -2.4317   -1.4894 H   0  0  0  0  0
    4.9359   -7.6384    1.2187 H   0  0  0  0  0
    3.2427   -7.1895    1.3783 H   0  0  0  0  0
    4.5529   -6.0882    1.9420 H   0  0  0  0  0
    2.9029    3.6293    3.2729 H   0  0  0  0  0
    3.1888    4.2531    1.6299 H   0  0  0  0  0
    4.2816    3.0249    2.3186 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 25  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 26 27  2  0  0  0
 26 34  1  0  0  0
 27 28  1  0  0  0
 27 36  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 37 38  1  0  0  0
 38 69  1  0  0  0
 38 70  1  0  0  0
 38 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3647026

>  <PubChem CID>
89685923

>  <Formula>
C28H33ClN8O

>  <Molecular Weight>
533.077000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(CN1C2=NC(=NC3=C2CN(CC3)C4=C(C(=NN4C)C5CC5)Cl)C6=C(C=CC7=NNC(=C76)C)C)OC

>  <Isomeric SMILES>
C[C@H]1[C@@H](CN1C2=NC(=NC3=C2CN(CC3)C4=C(C(=NN4C)C5CC5)Cl)C6=C(C=CC7=NNC(=C76)C)C)OC

>  <InChI Std. ID>
InChI=1S/C28H33ClN8O/c1-14-6-9-20-23(15(2)32-33-20)22(14)26-30-19-10-11-36(28-24(29)25(17-7-8-17)34-35(28)4)12-18(19)27(31-26)37-13-21(38-5)16(37)3/h6,9,16-17,21H,7-8,10-13H2,1-5H3,(H,32,33)/t16-,21+/m0/s1

>  <InChI Key>
DESIJHPAUGYDSK-HRAATJIYSA-N

