
 CHEMBL100440

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.8443    1.6832    1.0637 C   0  0  0  0  0
    2.3566    1.5904    1.1842 C   0  0  0  0  0
    3.0189    1.4800   -0.1891 C   0  0  0  0  0
    4.4713    1.3779   -0.0851 N   0  0  0  0  0
    5.2596    2.5052   -0.0574 C   0  0  0  0  0
    6.6162    2.4378    0.0156 C   0  0  0  0  0
    7.3248    1.2145    0.1021 C   0  0  0  0  0
    8.5489    1.1468    0.1375 O   0  0  0  0  0
    6.4815    0.0951    0.1349 N   0  0  0  0  0
    5.0773    0.1234    0.0163 C   0  0  0  0  0
    4.4103   -0.9151   -0.0033 O   0  0  0  0  0
    7.1237   -1.2143    0.2120 C   0  0  0  0  0
    7.4932   -1.7377   -1.1780 C   0  0  0  0  0
    8.1621   -3.0999   -1.1018 C   0  0  0  0  0
    7.0195    3.7410   -0.0337 N   0  0  0  0  0
    5.9406    4.5576   -0.0793 N   0  0  0  0  0
    4.8508    3.7975   -0.1105 N   0  0  0  0  0
    8.3689    4.2905   -0.0616 C   0  0  0  0  0
    8.6090    5.2545   -1.2412 C   0  0  0  0  0
    8.1228    6.6832   -0.9997 C   0  0  0  0  0
    8.6267    7.2479    0.3219 C   0  0  0  0  0
    8.2825    6.3370    1.4981 C   0  0  0  0  0
    8.7675    4.8989    1.2960 C   0  0  0  0  0
   10.1946    4.8630    1.4460 O   0  0  0  0  0
    0.3892    1.7706    2.0551 H   0  0  0  0  0
    0.4343    0.7915    0.5789 H   0  0  0  0  0
    0.5506    2.5592    0.4765 H   0  0  0  0  0
    2.6195    0.7217    1.7990 H   0  0  0  0  0
    2.7322    2.4755    1.7110 H   0  0  0  0  0
    2.7656    2.3462   -0.8119 H   0  0  0  0  0
    2.6360    0.5956   -0.7126 H   0  0  0  0  0
    6.4559   -1.9243    0.7134 H   0  0  0  0  0
    8.0252   -1.1379    0.8320 H   0  0  0  0  0
    8.1683   -1.0327   -1.6775 H   0  0  0  0  0
    6.5952   -1.8088   -1.8030 H   0  0  0  0  0
    9.0794   -3.0538   -0.5061 H   0  0  0  0  0
    8.4260   -3.4487   -2.1050 H   0  0  0  0  0
    7.4943   -3.8397   -0.6494 H   0  0  0  0  0
    9.0303    3.4388   -0.2529 H   0  0  0  0  0
    8.1474    4.8624   -2.1561 H   0  0  0  0  0
    9.6890    5.2964   -1.4357 H   0  0  0  0  0
    8.4633    7.3239   -1.8217 H   0  0  0  0  0
    7.0284    6.7207   -1.0193 H   0  0  0  0  0
    9.7117    7.3948    0.2669 H   0  0  0  0  0
    8.1872    8.2382    0.4875 H   0  0  0  0  0
    8.7360    6.7554    2.4048 H   0  0  0  0  0
    7.1971    6.3424    1.6497 H   0  0  0  0  0
    8.3745    4.2800    2.1112 H   0  0  0  0  0
   10.6002    5.4750    0.8091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  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
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL100440

>  <PubChem CID>
44331997

>  <Formula>
C16H25N5O3

>  <Molecular Weight>
335.408000

>  <IUPAC Name>
1-(2-hydroxycyclohexyl)-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(N=N2)C3CCCCC3O

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(N=N2)C3CCCCC3O

>  <InChI Std. ID>
InChI=1S/C16H25N5O3/c1-3-9-19-14-13(15(23)20(10-4-2)16(19)24)21(18-17-14)11-7-5-6-8-12(11)22/h11-12,22H,3-10H2,1-2H3

>  <InChI Key>
BGADFHJEBWKORI-UHFFFAOYSA-N

