
 CHEMBL3799904

 63 67  0  0  0  0  0  0  0  0999 V2000
   -1.7377    1.3496    1.1511 C   0  0  0  0  0
   -0.8942    2.2282    0.2506 C   0  0  0  0  0
    0.1315    1.2769   -0.3624 C   0  0  0  0  0
   -0.3582   -0.0952   -0.0578 N   0  0  0  0  0
   -1.7368    0.0303    0.4140 C   0  0  0  0  0
    0.3127    1.4593   -1.8927 C   0  0  0  0  0
    0.0172    0.5647   -2.6867 O   0  0  0  0  0
    0.8492    2.6641   -2.3148 N   0  0  0  0  0
    1.0812    2.9274   -3.7205 C   0  0  0  0  0
    1.3077    4.4310   -3.7899 C   0  0  0  0  0
    1.9612    4.7746   -2.4337 C   0  0  0  0  0
    1.2570    3.7910   -1.4847 C   0  0  0  0  0
    1.6928    6.2227   -2.0016 C   0  0  0  0  0
    2.4186    7.2347   -2.8825 C   0  0  0  0  0
    3.8491    6.9364   -2.9357 N   0  0  0  0  0
    4.2391    5.5713   -3.2898 C   0  0  0  0  0
    3.4865    4.5461   -2.4351 C   0  0  0  0  0
    4.5724    7.9220   -3.6311 C   0  0  0  0  0
    4.0862    9.1738   -3.6623 N   0  0  0  0  0
    4.7962   10.1040   -4.3175 C   0  0  0  0  0
    5.9711    9.8335   -4.9650 C   0  0  0  0  0
    6.4041    8.5277   -4.9153 C   0  0  0  0  0
    5.7216    7.5854   -4.2443 N   0  0  0  0  0
    7.6170    8.2132   -5.5564 N   0  0  0  0  0
    7.9649    6.7955   -5.5279 C   0  0  0  0  0
    9.1916    6.5678   -6.3882 C   0  0  0  0  0
   10.4588    6.2641   -5.8632 C   0  0  0  0  0
   11.5569    6.0801   -6.7112 C   0  0  0  0  0
   11.4003    6.2049   -8.0885 C   0  0  0  0  0
   10.1555    6.5037   -8.6321 C   0  0  0  0  0
    9.0578    6.6790   -7.7881 C   0  0  0  0  0
   12.7537    5.9870   -9.1278 Cl  0  0  0  0  0
   10.7414    6.0915   -4.1677 Cl  0  0  0  0  0
   -1.2582    1.2466    2.1325 H   0  0  0  0  0
   -2.7432    1.7530    1.3005 H   0  0  0  0  0
   -0.4231    3.0317    0.8252 H   0  0  0  0  0
   -1.5284    2.6829   -0.5201 H   0  0  0  0  0
    1.1113    1.3855    0.1168 H   0  0  0  0  0
   -0.3426   -0.6383   -0.9294 H   0  0  0  0  0
   -2.4311    0.0609   -0.4338 H   0  0  0  0  0
   -2.0149   -0.8036    1.0643 H   0  0  0  0  0
    1.9730    2.3697   -4.0267 H   0  0  0  0  0
    0.2339    2.5987   -4.3301 H   0  0  0  0  0
    1.9005    4.7125   -4.6640 H   0  0  0  0  0
    0.3356    4.9333   -3.8768 H   0  0  0  0  0
    0.3442    4.2321   -1.0721 H   0  0  0  0  0
    1.8874    3.4493   -0.6590 H   0  0  0  0  0
    0.6174    6.4396   -2.0179 H   0  0  0  0  0
    2.0199    6.3554   -0.9611 H   0  0  0  0  0
    1.9873    7.2292   -3.8918 H   0  0  0  0  0
    2.2327    8.2231   -2.4433 H   0  0  0  0  0
    5.3106    5.4144   -3.1090 H   0  0  0  0  0
    4.0512    5.3803   -4.3535 H   0  0  0  0  0
    3.7367    3.5357   -2.7796 H   0  0  0  0  0
    3.8580    4.6194   -1.4034 H   0  0  0  0  0
    4.3768   11.1049   -4.3035 H   0  0  0  0  0
    6.5252   10.6075   -5.4764 H   0  0  0  0  0
    7.6078    8.5923   -6.4970 H   0  0  0  0  0
    7.1525    6.1795   -5.9376 H   0  0  0  0  0
    8.1246    6.4635   -4.4972 H   0  0  0  0  0
   12.5331    5.8419   -6.2965 H   0  0  0  0  0
   10.0321    6.6017   -9.7077 H   0  0  0  0  0
    8.0881    6.9071   -8.2280 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
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 25 60  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3799904

>  <PubChem CID>
127045977

>  <Formula>
C24H30Cl2N6O

>  <Molecular Weight>
489.445000

>  <IUPAC Name>
[8-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-[(2S)-pyrrolidin-2-yl]methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(NC1)C(=O)N2CCC3(C2)CCN(CC3)C4=NC=CC(=N4)NCC5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
C1C[C@H](NC1)C(=O)N2CCC3(C2)CCN(CC3)C4=NC=CC(=N4)NCC5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C24H30Cl2N6O/c25-18-4-3-17(19(26)14-18)15-29-21-5-10-28-23(30-21)31-11-6-24(7-12-31)8-13-32(16-24)22(33)20-2-1-9-27-20/h3-5,10,14,20,27H,1-2,6-9,11-13,15-16H2,(H,28,29,30)/t20-/m0/s1

>  <InChI Key>
FCBVISPGBVZJDX-FQEVSTJZSA-N

