
 CHEMBL50950

 50 53  0  0  0  0  0  0  0  0999 V2000
    5.6192    1.8021   -2.2029 C   0  0  0  0  0
    5.2597    0.7990   -1.1468 C   0  0  0  0  0
    4.5501    1.1885   -0.0056 C   0  0  0  0  0
    4.1758    0.2429    0.9483 C   0  0  0  0  0
    4.5094   -1.1001    0.7690 C   0  0  0  0  0
    5.2268   -1.5120   -0.3609 C   0  0  0  0  0
    5.5785   -0.5559   -1.3248 C   0  0  0  0  0
    5.5482   -2.9324   -0.5265 C   0  0  0  0  0
    4.6840   -3.9182   -0.3290 N   0  0  0  0  0
    5.3656   -5.0792   -0.6116 C   0  0  0  0  0
    6.6798   -4.8071   -0.9420 C   0  0  0  0  0
    6.7900   -3.4444   -0.8618 N   0  0  0  0  0
    8.0213   -2.7138   -1.0328 C   0  0  0  0  0
    7.6374   -5.6964   -1.2566 N   0  0  0  0  0
    7.1508   -6.9531   -1.2075 C   0  0  0  0  0
    5.9041   -7.3692   -0.8969 N   0  0  0  0  0
    4.9796   -6.4301   -0.6035 C   0  0  0  0  0
    3.6930   -6.8495   -0.2875 N   0  0  0  0  0
    8.0722   -7.9933   -1.5321 C   0  0  0  0  0
    8.7983   -8.8966   -1.8028 C   0  0  0  0  0
    9.6791   -9.9927   -2.1313 C   0  0  0  0  0
   10.5670  -10.3757   -0.9372 C   0  0  0  0  0
    9.7987  -11.0887    0.1757 C   0  0  0  0  0
    9.0364  -12.2992   -0.3549 C   0  0  0  0  0
    8.1236  -11.9285   -1.5199 C   0  0  0  0  0
    8.8925  -11.2154   -2.6322 C   0  0  0  0  0
   10.5467   -9.5673   -3.1851 O   0  0  0  0  0
    5.5972    2.8224   -1.8053 H   0  0  0  0  0
    4.9132    1.7379   -3.0367 H   0  0  0  0  0
    6.6325    1.6196   -2.5762 H   0  0  0  0  0
    4.2728    2.2297    0.1426 H   0  0  0  0  0
    3.6147    0.5489    1.8276 H   0  0  0  0  0
    4.1999   -1.8320    1.5129 H   0  0  0  0  0
    6.0836   -0.8630   -2.2376 H   0  0  0  0  0
    8.0542   -1.8834   -0.3236 H   0  0  0  0  0
    8.0645   -2.3491   -2.0617 H   0  0  0  0  0
    8.8709   -3.3732   -0.8367 H   0  0  0  0  0
    3.6715   -7.8073    0.0368 H   0  0  0  0  0
    3.1627   -6.1617    0.2361 H   0  0  0  0  0
   11.0665   -9.4874   -0.5282 H   0  0  0  0  0
   11.3782  -11.0302   -1.2852 H   0  0  0  0  0
   10.4989  -11.4101    0.9551 H   0  0  0  0  0
    9.0970  -10.3924    0.6504 H   0  0  0  0  0
    9.7517  -13.0635   -0.6831 H   0  0  0  0  0
    8.4430  -12.7441    0.4517 H   0  0  0  0  0
    7.6565  -12.8350   -1.9217 H   0  0  0  0  0
    7.3096  -11.2883   -1.1590 H   0  0  0  0  0
    9.5890  -11.9268   -3.0971 H   0  0  0  0  0
    8.1973  -10.9255   -3.4312 H   0  0  0  0  0
    9.9805   -9.2298   -3.9001 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 17  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  3  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50950

>  <PubChem CID>
10570586

>  <Formula>
C21H23N5O

>  <Molecular Weight>
361.449000

>  <IUPAC Name>
1-[2-[6-amino-9-methyl-8-(3-methylphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2=NC3=C(N2C)N=C(N=C3N)C#CC4(CCCCC4)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2=NC3=C(N2C)N=C(N=C3N)C#CC4(CCCCC4)O

>  <InChI Std. ID>
InChI=1S/C21H23N5O/c1-14-7-6-8-15(13-14)19-25-17-18(22)23-16(24-20(17)26(19)2)9-12-21(27)10-4-3-5-11-21/h6-8,13,27H,3-5,10-11H2,1-2H3,(H2,22,23,24)

>  <InChI Key>
IAYHLNUDZXVQRG-UHFFFAOYSA-N

