
 CHEMBL3897947

 73 78  0  0  0  0  0  0  0  0999 V2000
    1.6115   -0.1910    0.2879 C   0  0  0  0  0
    3.0153   -0.3089   -0.3088 C   0  0  0  0  0
    3.1441   -1.4867   -1.2822 C   0  0  0  0  0
    2.3935   -1.2624   -2.5986 C   0  0  0  0  0
    2.7652    0.0873   -3.2155 C   0  0  0  0  0
    2.6669    1.2371   -2.2191 C   0  0  0  0  0
    3.4489    0.9105   -1.0180 N   0  0  0  0  0
    3.9453    2.0105   -0.3115 C   0  0  0  0  0
    3.4121    3.2187   -0.6027 N   0  0  0  0  0
    3.8765    4.3249    0.0093 C   0  0  0  0  0
    4.7889    4.2861    0.9807 N   0  0  0  0  0
    5.3886    3.0994    1.2125 C   0  0  0  0  0
    5.0280    1.9237    0.5605 C   0  0  0  0  0
    5.8378    0.6700    0.7698 C   0  0  0  0  0
    7.2102    0.9911    1.2208 N   0  0  0  0  0
    7.1965    1.8139    2.4373 C   0  0  0  0  0
    6.6097    3.1752    2.0931 C   0  0  0  0  0
    8.0782   -0.1168    1.1968 C   0  0  0  0  0
    8.6318   -0.5655   -0.0284 C   0  0  0  0  0
    9.4991   -1.6746   -0.0468 C   0  0  0  0  0
    9.8533   -2.3233    1.1330 C   0  0  0  0  0
    9.3282   -1.8773    2.3375 C   0  0  0  0  0
    8.4474   -0.7952    2.3719 C   0  0  0  0  0
    9.7681   -2.6647    3.8043 Cl  0  0  0  0  0
    8.3308    0.1138   -1.3413 C   0  0  0  0  0
    3.3729    5.6315   -0.4508 C   0  0  0  0  0
    2.0232    5.8641   -0.9128 C   0  0  0  0  0
    1.5420    7.1340   -1.3879 C   0  0  0  0  0
    2.3163    8.2990   -1.4331 C   0  0  0  0  0
    3.6350    8.1256   -0.9932 C   0  0  0  0  0
    4.5935    9.0600   -0.9406 N   0  0  0  0  0
    5.6678    8.4102   -0.4930 N   0  0  0  0  0
    5.4836    7.0709   -0.2712 C   0  0  0  0  0
    4.1429    6.8350   -0.5289 C   0  0  0  0  0
    6.6520    6.2657    0.1509 C   0  0  0  0  0
    1.0123    4.7344   -0.9523 C   0  0  0  0  0
    2.7524   -2.3531   -3.4603 O   0  0  0  0  0
    2.0254   -2.3997   -4.6793 C   0  0  0  0  0
    1.5509    0.6546    0.9818 H   0  0  0  0  0
    1.3652   -1.0994    0.8506 H   0  0  0  0  0
    0.8344   -0.0578   -0.4686 H   0  0  0  0  0
    3.6717   -0.5394    0.5299 H   0  0  0  0  0
    2.8023   -2.4182   -0.8135 H   0  0  0  0  0
    4.2082   -1.6492   -1.5072 H   0  0  0  0  0
    1.3140   -1.3088   -2.4099 H   0  0  0  0  0
    3.7853    0.0337   -3.6170 H   0  0  0  0  0
    2.1146    0.3050   -4.0706 H   0  0  0  0  0
    3.0512    2.1294   -2.7286 H   0  0  0  0  0
    1.6194    1.4377   -1.9622 H   0  0  0  0  0
    5.3564    0.0587    1.5431 H   0  0  0  0  0
    5.8651    0.0964   -0.1604 H   0  0  0  0  0
    8.2095    1.9644    2.8312 H   0  0  0  0  0
    6.5952    1.3355    3.2217 H   0  0  0  0  0
    7.3697    3.7503    1.5498 H   0  0  0  0  0
    6.3746    3.7238    3.0118 H   0  0  0  0  0
    9.9192   -2.0257   -0.9874 H   0  0  0  0  0
   10.5392   -3.1649    1.1042 H   0  0  0  0  0
    8.0473   -0.4915    3.3339 H   0  0  0  0  0
    9.0950   -0.1216   -2.0904 H   0  0  0  0  0
    8.3237    1.2024   -1.2299 H   0  0  0  0  0
    7.3677   -0.2232   -1.7352 H   0  0  0  0  0
    0.5114    7.2121   -1.7366 H   0  0  0  0  0
    1.9450    9.2489   -1.7898 H   0  0  0  0  0
    6.5253    8.9395   -0.3779 H   0  0  0  0  0
    7.5917    6.7993   -0.0333 H   0  0  0  0  0
    6.7128    5.3292   -0.4096 H   0  0  0  0  0
    6.6100    6.0669    1.2257 H   0  0  0  0  0
   -0.0055    5.1146   -1.0978 H   0  0  0  0  0
    1.0043    4.1822   -0.0081 H   0  0  0  0  0
    1.2313    4.0635   -1.7885 H   0  0  0  0  0
    2.2920   -3.3248   -5.1984 H   0  0  0  0  0
    2.2967   -1.5627   -5.3284 H   0  0  0  0  0
    0.9485   -2.4027   -4.4897 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  7  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 58  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 25 61  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 62  1  0  0  0
 29 30  1  0  0  0
 29 63  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 64  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 38  1  0  0  0
 38 71  1  0  0  0
 38 72  1  0  0  0
 38 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3897947

>  <PubChem CID>
134134254

>  <Formula>
C30H35ClN6O

>  <Molecular Weight>
531.101000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CC(CCN1C2=NC(=NC3=C2CN(CC3)C4=C(C=CC(=C4)Cl)C)C5=C(C=CC6=NNC(=C65)C)C)OC

>  <Isomeric SMILES>
C[C@H]1C[C@H](CCN1C2=NC(=NC3=C2CN(CC3)C4=C(C=CC(=C4)Cl)C)C5=C(C=CC6=NNC(=C65)C)C)OC

>  <InChI Std. ID>
InChI=1S/C30H35ClN6O/c1-17-6-8-21(31)15-26(17)36-12-11-24-23(16-36)30(37-13-10-22(38-5)14-19(37)3)33-29(32-24)27-18(2)7-9-25-28(27)20(4)34-35-25/h6-9,15,19,22H,10-14,16H2,1-5H3,(H,34,35)/t19-,22-/m0/s1

>  <InChI Key>
BJZNBLNWGJBCGY-UGKGYDQZSA-N

