
 CHEMBL3217767

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.9551   -0.4443   -0.8178 C   0  0  0  0  0
    2.4396   -0.6953   -0.5253 C   0  0  0  0  0
    2.8021   -2.1764   -0.8354 C   0  0  0  0  0
    2.8451   -2.4302   -2.2877 N   0  0  0  0  0
    3.7548   -1.5301   -3.0167 C   0  0  0  0  0
    3.4329   -0.0489   -2.7322 C   0  0  0  0  0
    3.3259    0.2081   -1.2874 N   0  0  0  0  0
    3.3872    1.5385   -0.9078 C   0  0  0  0  0
    2.8014    1.9313    0.2347 N   0  0  0  0  0
    2.9009    3.2363    0.5771 C   0  0  0  0  0
    3.6013    4.1760   -0.1409 C   0  0  0  0  0
    4.1704    3.6809   -1.2876 C   0  0  0  0  0
    4.0756    2.3930   -1.6835 N   0  0  0  0  0
    3.6403    5.4488    0.3336 O   0  0  0  0  0
    4.6546    6.2893   -0.2153 C   0  0  0  0  0
    4.5024    7.6700    0.3763 C   0  0  0  0  0
    3.4350    8.5110    0.0189 C   0  0  0  0  0
    3.3752    9.7767    0.5881 C   0  0  0  0  0
    4.2818   10.2524    1.4735 N   0  0  0  0  0
    5.2906    9.4244    1.8150 C   0  0  0  0  0
    5.4405    8.1438    1.3041 C   0  0  0  0  0
    2.4267    8.1191   -0.9157 C   0  0  0  0  0
    1.6251    7.7976   -1.6924 N   0  0  0  0  0
    2.8288   -3.7181   -2.7062 C   0  0  0  0  0
    3.4097   -4.2826   -3.7456 N   0  0  0  0  0
    3.0259   -5.6070   -3.7531 N   0  0  0  0  0
    2.2110   -5.7540   -2.7316 C   0  0  0  0  0
    2.0522   -4.6043   -2.0075 O   0  0  0  0  0
    1.4472   -6.9476   -2.2783 C   0  0  0  0  0
    1.1115   -7.8657   -3.4532 C   0  0  0  0  0
    2.2238   -7.7073   -1.2057 C   0  0  0  0  0
    0.6573    0.5755   -0.5568 H   0  0  0  0  0
    0.3315   -1.1271   -0.2300 H   0  0  0  0  0
    0.7117   -0.5978   -1.8737 H   0  0  0  0  0
    2.6081   -0.5595    0.5515 H   0  0  0  0  0
    2.0783   -2.8296   -0.3327 H   0  0  0  0  0
    3.7902   -2.3994   -0.4101 H   0  0  0  0  0
    4.7910   -1.7418   -2.7218 H   0  0  0  0  0
    3.6770   -1.6892   -4.0998 H   0  0  0  0  0
    4.2290    0.5432   -3.1993 H   0  0  0  0  0
    2.4904    0.2236   -3.2241 H   0  0  0  0  0
    2.3849    3.5073    1.4937 H   0  0  0  0  0
    4.7384    4.2956   -1.9758 H   0  0  0  0  0
    4.5740    6.3701   -1.3060 H   0  0  0  0  0
    5.6422    5.8782    0.0303 H   0  0  0  0  0
    2.5766   10.4735    0.3414 H   0  0  0  0  0
    6.0004    9.8300    2.5315 H   0  0  0  0  0
    6.2787    7.5336    1.6273 H   0  0  0  0  0
    0.5007   -6.6058   -1.8404 H   0  0  0  0  0
    2.0167   -8.2734   -3.9178 H   0  0  0  0  0
    0.5559   -7.3249   -4.2278 H   0  0  0  0  0
    0.4938   -8.7078   -3.1236 H   0  0  0  0  0
    3.1839   -8.0727   -1.5873 H   0  0  0  0  0
    1.6502   -8.5696   -0.8488 H   0  0  0  0  0
    2.4329   -7.0645   -0.3432 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 22 23  3  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 49  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3217767

>  <PubChem CID>
90665950

>  <Formula>
C21H24N8O2

>  <Molecular Weight>
420.477000

>  <IUPAC Name>
4-[[2-[(2R)-2-methyl-4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NN=C(O4)C(C)C

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NN=C(O4)C(C)C

>  <InChI Std. ID>
InChI=1S/C21H24N8O2/c1-14(2)19-26-27-21(31-19)28-6-7-29(15(3)12-28)20-24-10-18(11-25-20)30-13-16-4-5-23-9-17(16)8-22/h4-5,9-11,14-15H,6-7,12-13H2,1-3H3/t15-/m1/s1

>  <InChI Key>
JAGTXSICFYWLJE-OAHLLOKOSA-N

