
 compound 36j

 56 60  0  0  0  0  0  0  0  0999 V2000
    4.6257   -1.4880   -0.9413 C   0  0  0  0  0
    4.0028   -1.7415    0.3963 C   0  0  0  0  0
    4.7554   -1.7865    1.5646 C   0  0  0  0  0
    4.2071   -2.0582    2.7636 N   0  0  0  0  0
    2.8886   -2.2618    2.7950 C   0  0  0  0  0
    2.0705   -2.2209    1.7453 N   0  0  0  0  0
    2.6452   -1.9526    0.5630 C   0  0  0  0  0
    1.8426   -1.8666   -0.5590 O   0  0  0  0  0
    0.4462   -2.1224   -0.3432 C   0  0  0  0  0
   -0.3538   -1.2176   -1.3017 C   0  0  0  0  0
   -1.7427   -1.7850   -1.6278 C   0  0  0  0  0
   -1.6903   -2.7050   -2.8563 C   0  0  0  0  0
   -1.5642   -4.1178   -2.2992 C   0  0  0  0  0
   -1.3334   -3.9196   -0.8001 C   0  0  0  0  0
    0.1493   -3.6260   -0.5055 C   0  0  0  0  0
   -2.0916   -2.6784   -0.4951 N   0  0  0  0  0
   -3.7167   -2.8396   -0.0651 S   0  0  0  0  0
   -4.4636   -3.1666   -1.2576 O   0  0  0  0  0
   -3.7667   -3.6874    1.1093 O   0  0  0  0  0
   -4.2231   -1.1842    0.4964 C   0  0  0  0  0
   -5.2350   -0.4793   -0.3677 C   0  0  0  0  0
   -5.6629   -1.1084    0.9300 C   0  0  0  0  0
    6.1408   -1.5226    1.5007 N   0  0  0  0  0
    7.1327   -1.9838    2.3971 C   0  0  0  0  0
    8.2958   -1.2339    2.6452 C   0  0  0  0  0
    9.3326   -1.7434    3.4331 C   0  0  0  0  0
    9.2266   -3.0278    3.9744 C   0  0  0  0  0
    8.0757   -3.7837    3.7469 C   0  0  0  0  0
    7.0405   -3.2649    2.9634 C   0  0  0  0  0
   10.3042   -3.5787    4.7408 C   0  0  0  0  0
   11.1798   -4.0224    5.3598 N   0  0  0  0  0
    8.4762    0.3533    1.9787 Cl  0  0  0  0  0
    3.9936   -1.8364   -1.7638 H   0  0  0  0  0
    5.5721   -2.0330   -1.0377 H   0  0  0  0  0
    4.8162   -0.4195   -1.0756 H   0  0  0  0  0
    2.4433   -2.4720    3.7605 H   0  0  0  0  0
    0.1311   -1.8132    0.6634 H   0  0  0  0  0
    0.2124   -0.9832   -2.2104 H   0  0  0  0  0
   -0.4837   -0.2505   -0.7940 H   0  0  0  0  0
   -2.4549   -0.9686   -1.7756 H   0  0  0  0  0
   -2.6136   -2.6198   -3.4405 H   0  0  0  0  0
   -0.8629   -2.4598   -3.5309 H   0  0  0  0  0
   -2.5016   -4.6605   -2.4691 H   0  0  0  0  0
   -0.7705   -4.6902   -2.7898 H   0  0  0  0  0
   -1.6695   -4.7888   -0.2265 H   0  0  0  0  0
    0.4239   -4.1276    0.4318 H   0  0  0  0  0
    0.8049   -4.0757   -1.2620 H   0  0  0  0  0
   -3.4898   -0.6106    1.0414 H   0  0  0  0  0
   -5.5793   -0.9411   -1.2866 H   0  0  0  0  0
   -5.1933    0.6026   -0.4166 H   0  0  0  0  0
   -5.9019   -0.4547    1.7612 H   0  0  0  0  0
   -6.2700   -2.0064    0.8880 H   0  0  0  0  0
    6.3042   -0.5628    1.2048 H   0  0  0  0  0
   10.2245   -1.1466    3.6103 H   0  0  0  0  0
    7.9766   -4.7871    4.1567 H   0  0  0  0  0
    6.1662   -3.8834    2.7756 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 32  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 30 31  3  0  0  0
M  END

>  <Chemical Name>
compound 36j

>  <PubChem CID>
54587590

>  <Formula>
C22H24ClN5O3S

>  <Molecular Weight>
473.976000

>  <IUPAC Name>
3-chloro-4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CC3CCC(C2)N3S(=O)(=O)C4CC4)NC5=C(C=C(C=C5)C#N)Cl

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2C[C@@H]3CC[C@@H](C2)N3S(=O)(=O)C4CC4)NC5=C(C=C(C=C5)C#N)Cl

>  <InChI Std. ID>
InChI=1S/C22H24ClN5O3S/c1-13-21(27-20-7-2-14(11-24)8-19(20)23)25-12-26-22(13)31-17-9-15-3-4-16(10-17)28(15)32(29,30)18-5-6-18/h2,7-8,12,15-18H,3-6,9-10H2,1H3,(H,25,26,27)/t15-,16-/m0/s1

>  <InChI Key>
JONDVPWMQDOELC-HOTGVXAUSA-N

