
 CHEMBL3622172

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.9521    1.4765    0.1862 C   0  0  0  0  0
    2.4957    0.8118    1.3222 O   0  0  0  0  0
    3.4882    1.5901    1.9923 C   0  0  0  0  0
    4.7872    1.5788    1.2596 C   0  0  0  0  0
    5.4809    2.7249    0.9629 C   0  0  0  0  0
    6.6639    2.7362    0.3199 N   0  0  0  0  0
    7.1971    1.5598   -0.0585 C   0  0  0  0  0
    6.5833    0.3900    0.1940 N   0  0  0  0  0
    5.4007    0.4225    0.8412 C   0  0  0  0  0
    8.4271    1.5567   -0.7385 N   0  0  0  0  0
    9.1241    0.2720   -0.6488 C   0  0  0  0  0
   10.4338    0.2865   -1.4438 C   0  0  0  0  0
   11.3138    1.5036   -1.1318 C   0  0  0  0  0
   10.4841    2.7775   -1.3118 C   0  0  0  0  0
    9.2142    2.7628   -0.4677 C   0  0  0  0  0
   11.9318    1.4090    0.2475 C   0  0  0  0  0
   13.3873    1.0446    0.4080 C   0  0  0  0  0
   12.9289    2.4489    0.7144 C   0  0  0  0  0
   12.8615    2.9494    2.1234 C   0  0  0  0  0
   11.6250    3.6367    2.2923 O   0  0  0  0  0
   11.4352    4.0606    3.6384 C   0  0  0  0  0
   10.0600    4.6658    3.7560 C   0  0  0  0  0
    9.8916    6.0272    4.0450 C   0  0  0  0  0
    8.6125    6.5771    4.1148 C   0  0  0  0  0
    7.4946    5.7829    3.9023 C   0  0  0  0  0
    7.6418    4.4222    3.6298 C   0  0  0  0  0
    8.9214    3.8689    3.5558 C   0  0  0  0  0
    5.8918    6.5148    3.9315 S   0  0  0  0  0
    5.8803    7.5855    2.9552 O   0  0  0  0  0
    4.9239    5.4321    3.8378 O   0  0  0  0  0
    5.7289    7.2160    5.5523 C   0  0  0  0  0
    8.4906    7.8796    4.4022 F   0  0  0  0  0
    1.1497    0.8556   -0.2207 H   0  0  0  0  0
    2.7126    1.6062   -0.5895 H   0  0  0  0  0
    1.5328    2.4468    0.4692 H   0  0  0  0  0
    3.6441    1.1407    2.9799 H   0  0  0  0  0
    3.1165    2.6077    2.1617 H   0  0  0  0  0
    5.1063    3.7076    1.2391 H   0  0  0  0  0
    4.9452   -0.5496    1.0114 H   0  0  0  0  0
    8.5066   -0.5347   -1.0652 H   0  0  0  0  0
    9.3296    0.0200    0.3993 H   0  0  0  0  0
   10.9844   -0.6427   -1.2544 H   0  0  0  0  0
   10.1906    0.2973   -2.5147 H   0  0  0  0  0
   12.1247    1.5288   -1.8720 H   0  0  0  0  0
   11.0741    3.6673   -1.0657 H   0  0  0  0  0
   10.2059    2.8695   -2.3703 H   0  0  0  0  0
    9.4705    2.8223    0.5969 H   0  0  0  0  0
    8.6507    3.6677   -0.7286 H   0  0  0  0  0
   11.2378    1.0471    0.9986 H   0  0  0  0  0
   13.9897    0.8951   -0.4813 H   0  0  0  0  0
   13.6526    0.3875    1.2286 H   0  0  0  0  0
   13.2037    3.2382    0.0243 H   0  0  0  0  0
   13.6929    3.6371    2.3130 H   0  0  0  0  0
   12.9219    2.1179    2.8354 H   0  0  0  0  0
   12.2084    4.7907    3.9032 H   0  0  0  0  0
   11.5116    3.2090    4.3257 H   0  0  0  0  0
   10.7497    6.6756    4.1999 H   0  0  0  0  0
    6.7780    3.7880    3.4494 H   0  0  0  0  0
    9.0308    2.8134    3.3079 H   0  0  0  0  0
    5.8578    6.4276    6.2962 H   0  0  0  0  0
    4.7247    7.6388    5.6348 H   0  0  0  0  0
    6.4655    8.0078    5.6922 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  9 39  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3622172

>  <PubChem CID>
122191630

>  <Formula>
C23H30FN3O4S

>  <Molecular Weight>
463.568000

>  <IUPAC Name>
2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COCC1=CN=C(N=C1)N2CCC(CC2)C3CC3COCC4=CC(=C(C=C4)S(=O)(=O)C)F

>  <Isomeric SMILES>
COCC1=CN=C(N=C1)N2CCC(CC2)[C@H]3C[C@H]3COCC4=CC(=C(C=C4)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C23H30FN3O4S/c1-30-13-17-11-25-23(26-12-17)27-7-5-18(6-8-27)20-10-19(20)15-31-14-16-3-4-22(21(24)9-16)32(2,28)29/h3-4,9,11-12,18-20H,5-8,10,13-15H2,1-2H3/t19-,20+/m0/s1

>  <InChI Key>
BMBHPWJZVXSFEP-VQTJNVASSA-N

