
 CHEMBL208300

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.6169    0.7016   -4.1053 C   0  0  0  0  0
    2.4258    0.7386   -2.8425 C   0  0  0  0  0
    2.5948    1.9126   -2.1082 C   0  0  0  0  0
    3.3268    1.9454   -0.9785 N   0  0  0  0  0
    3.8676    0.7980   -0.5504 C   0  0  0  0  0
    3.7069   -0.3854   -1.1526 N   0  0  0  0  0
    2.9979   -0.4126   -2.2971 C   0  0  0  0  0
    2.7699   -1.6735   -2.9120 N   0  0  0  0  0
    3.3253   -2.8699   -2.2630 C   0  0  0  0  0
    3.4317   -4.1670   -3.0131 C   0  0  0  0  0
    4.6738   -3.4054   -2.6487 C   0  0  0  0  0
    4.6727    0.8408    0.7242 C   0  0  0  0  0
    6.1411    1.1340    0.5177 C   0  0  0  0  0
    7.0462    0.0908    0.2755 C   0  0  0  0  0
    8.4047    0.3585    0.1007 C   0  0  0  0  0
    8.8709    1.6709    0.1564 C   0  0  0  0  0
    7.9774    2.7175    0.3779 C   0  0  0  0  0
    6.6182    2.4521    0.5534 C   0  0  0  0  0
    1.9277    3.1195   -2.5090 N   0  0  0  0  0
    0.5661    3.0621   -1.9397 C   0  0  0  0  0
   -0.3000    4.2678   -2.3118 C   0  0  0  0  0
    0.0478    5.5088   -1.4961 C   0  0  0  0  0
    1.2156    6.3275   -2.0383 C   0  0  0  0  0
    2.2894    5.5562   -2.8018 C   0  0  0  0  0
    2.7473    4.2806   -2.1003 C   0  0  0  0  0
    0.5969    0.3659   -3.8917 H   0  0  0  0  0
    2.0609    0.0311   -4.8483 H   0  0  0  0  0
    1.5680    1.6822   -4.5886 H   0  0  0  0  0
    2.9839   -1.5972   -3.9021 H   0  0  0  0  0
    3.0343   -2.9491   -1.2168 H   0  0  0  0  0
    3.1310   -4.1887   -4.0527 H   0  0  0  0  0
    3.2184   -5.0795   -2.4692 H   0  0  0  0  0
    5.3007   -3.7917   -1.8540 H   0  0  0  0  0
    5.2188   -2.9012   -3.4371 H   0  0  0  0  0
    4.5627   -0.1153    1.2535 H   0  0  0  0  0
    4.2408    1.5937    1.3956 H   0  0  0  0  0
    6.6944   -0.9379    0.2210 H   0  0  0  0  0
    9.0990   -0.4577   -0.0808 H   0  0  0  0  0
    9.9287    1.8779    0.0220 H   0  0  0  0  0
    8.3395    3.7420    0.4127 H   0  0  0  0  0
    5.9311    3.2793    0.7180 H   0  0  0  0  0
    0.5992    2.9509   -0.8471 H   0  0  0  0  0
    0.0450    2.1778   -2.3305 H   0  0  0  0  0
   -0.2633    4.4732   -3.3877 H   0  0  0  0  0
   -1.3412    4.0046   -2.0813 H   0  0  0  0  0
   -0.8307    6.1643   -1.4476 H   0  0  0  0  0
    0.2567    5.2208   -0.4576 H   0  0  0  0  0
    0.8255    7.1108   -2.7000 H   0  0  0  0  0
    1.6815    6.8568   -1.1967 H   0  0  0  0  0
    1.9420    5.3341   -3.8185 H   0  0  0  0  0
    3.1516    6.2257   -2.9146 H   0  0  0  0  0
    3.7856    4.1105   -2.4192 H   0  0  0  0  0
    2.7536    4.4208   -1.0107 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 19 25  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL208300

>  <PubChem CID>
44409963

>  <Formula>
C21H28N4

>  <Molecular Weight>
336.483000

>  <IUPAC Name>
6-(azepan-1-yl)-2-benzyl-N-cyclopropyl-5-methylpyrimidin-4-amine

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(N=C(N=C1NC2CC2)CC3=CC=CC=C3)N4CCCCCC4

>  <Isomeric SMILES>
CC1=C(N=C(N=C1NC2CC2)CC3=CC=CC=C3)N4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C21H28N4/c1-16-20(22-18-11-12-18)23-19(15-17-9-5-4-6-10-17)24-21(16)25-13-7-2-3-8-14-25/h4-6,9-10,18H,2-3,7-8,11-15H2,1H3,(H,22,23,24)

>  <InChI Key>
AJIDPCFITULIMR-UHFFFAOYSA-N

