
 CHEMBL3797946

 75 76  0  0  0  0  0  0  0  0999 V2000
    7.5473   -0.6072   -0.3216 C   0  0  0  0  0
    6.5656    0.4537   -0.1306 N   0  0  0  0  0
    6.0717    0.9470   -1.4248 C   0  0  0  0  0
    5.0088    2.0179   -1.1587 C   0  0  0  0  0
    3.8836    1.7067   -0.7453 O   0  0  0  0  0
    5.3283    3.3367   -1.3148 N   0  0  0  0  0
    6.6505    3.8886   -1.5506 C   0  0  0  0  0
    6.4270    5.3939   -1.5852 C   0  0  0  0  0
    5.1938    5.6114   -0.6838 C   0  0  0  0  0
    4.3565    4.3731   -1.0077 C   0  0  0  0  0
    4.4224    6.8884   -1.0363 C   0  0  0  0  0
    5.2137    8.1334   -0.6495 C   0  0  0  0  0
    5.5201    8.0826    0.7782 N   0  0  0  0  0
    6.2741    6.9193    1.2365 C   0  0  0  0  0
    5.5543    5.6344    0.8213 C   0  0  0  0  0
    6.1149    9.2639    1.2457 C   0  0  0  0  0
    6.6016   10.1467    0.3580 N   0  0  0  0  0
    7.0959   11.2952    0.8443 C   0  0  0  0  0
    7.1032   11.6026    2.1764 C   0  0  0  0  0
    6.6184   10.6362    3.0324 C   0  0  0  0  0
    6.1432    9.4668    2.5713 N   0  0  0  0  0
    6.5370   10.9509    4.4011 N   0  0  0  0  0
    6.3065    9.7999    5.2654 C   0  0  0  0  0
    6.1618   10.2509    6.7051 C   0  0  0  0  0
    7.1810   10.9241    7.4026 C   0  0  0  0  0
    7.0008   11.3190    8.7323 C   0  0  0  0  0
    5.8069   11.0258    9.3837 C   0  0  0  0  0
    4.7899   10.3469    8.7210 C   0  0  0  0  0
    4.9644    9.9653    7.3885 C   0  0  0  0  0
    5.5905   11.5010   11.0231 Cl  0  0  0  0  0
    8.7030   11.2933    6.6669 Cl  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3862   -1.0631    0.0000 O   0  0  0  0  0
    0.2590    1.2834    0.0000 C   0  0  0  0  0
   -1.3507    0.8382   -0.4822 F   0  0  0  0  0
    0.0652    1.4540    1.7260 F   0  0  0  0  0
    0.3138    2.9580   -0.4908 F   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3862   -1.0631    0.0000 O   0  0  0  0  0
    0.2590    1.2834    0.0000 C   0  0  0  0  0
    0.2549    1.6338   -1.7040 F   0  0  0  0  0
   -1.0607    2.2553    0.5893 F   0  0  0  0  0
    1.6062    2.2854    0.5129 F   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    7.1080   -1.4736   -0.8244 H   0  0  0  0  0
    7.9184   -0.9361    0.6544 H   0  0  0  0  0
    8.4077   -0.2531   -0.8992 H   0  0  0  0  0
    5.7778    0.0665    0.3922 H   0  0  0  0  0
    5.5909    0.1429   -1.9971 H   0  0  0  0  0
    6.8894    1.3419   -2.0349 H   0  0  0  0  0
    7.3044    3.5893   -0.7253 H   0  0  0  0  0
    7.0631    3.5107   -2.4909 H   0  0  0  0  0
    7.3180    5.9443   -1.2751 H   0  0  0  0  0
    6.1957    5.6952   -2.6167 H   0  0  0  0  0
    3.7455    4.5086   -1.9067 H   0  0  0  0  0
    3.6936    4.0725   -0.1878 H   0  0  0  0  0
    4.1878    6.9215   -2.1057 H   0  0  0  0  0
    3.4592    6.8911   -0.5039 H   0  0  0  0  0
    6.1259    8.1942   -1.2554 H   0  0  0  0  0
    4.5920    9.0070   -0.8792 H   0  0  0  0  0
    6.3691    6.9091    2.3306 H   0  0  0  0  0
    7.2917    6.9286    0.8215 H   0  0  0  0  0
    6.1710    4.7692    1.0976 H   0  0  0  0  0
    4.6319    5.5526    1.4104 H   0  0  0  0  0
    7.4806   11.9847    0.1027 H   0  0  0  0  0
    7.4667   12.5552    2.5314 H   0  0  0  0  0
    7.3813   11.4447    4.6839 H   0  0  0  0  0
    7.1385    9.0849    5.2017 H   0  0  0  0  0
    5.3933    9.2696    4.9636 H   0  0  0  0  0
    7.7910   11.8498    9.2580 H   0  0  0  0  0
    3.8593   10.1129    9.2311 H   0  0  0  0  0
    4.1550    9.4410    6.8830 H   0  0  0  0  0
    2.8175    0.8115    0.0000 H   0  0  0  0  0
    2.8175    0.8115    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  8 54  1  0  0  0
  8 55  1  0  0  0
  9 11  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 56  1  0  0  0
 10 57  1  0  0  0
 11 12  1  0  0  0
 11 58  1  0  0  0
 11 59  1  0  0  0
 12 13  1  0  0  0
 12 60  1  0  0  0
 12 61  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 14 63  1  0  0  0
 15 64  1  0  0  0
 15 65  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 66  1  0  0  0
 19 20  1  0  0  0
 19 67  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 68  1  0  0  0
 23 24  1  0  0  0
 23 69  1  0  0  0
 23 70  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 71  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 72  1  0  0  0
 29 73  1  0  0  0
 32 38  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 38 74  1  0  0  0
 39 45  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 44  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
 45 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3797946

>  <PubChem CID>
127047971

>  <Formula>
C26H30Cl2F6N6O5

>  <Molecular Weight>
691.453000

>  <IUPAC Name>
1-[8-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-2-(methylamino)ethanone;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CNCC(=O)N1CCC2(C1)CCN(CC2)C3=NC=CC(=N3)NCC4=C(C=C(C=C4)Cl)Cl.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CNCC(=O)N1CCC2(C1)CCN(CC2)C3=NC=CC(=N3)NCC4=C(C=C(C=C4)Cl)Cl.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C22H28Cl2N6O.2C2HF3O2/c1-25-14-20(31)30-11-7-22(15-30)5-9-29(10-6-22)21-26-8-4-19(28-21)27-13-16-2-3-17(23)12-18(16)24;2*3-2(4,5)1(6)7/h2-4,8,12,25H,5-7,9-11,13-15H2,1H3,(H,26,27,28);2*(H,6,7)

>  <InChI Key>
DUBUTCLCAAJHEI-UHFFFAOYSA-N

