
 CHEMBL3393556

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.9380   -1.0832   -1.3025 C   0  0  0  0  0
    4.5934   -0.6314    0.0397 N   0  0  0  0  0
    5.0380    0.7424    0.3071 C   0  0  0  0  0
    4.3626    1.8068   -0.5553 C   0  0  0  0  0
    4.6206    3.1044    0.2127 C   0  0  0  0  0
    4.6789    2.6961    1.6181 N   0  0  0  0  0
    4.6731    1.2318    1.7285 C   0  0  0  0  0
    4.3119    3.5255    2.6594 C   0  0  0  0  0
    4.2678    4.9203    2.5361 C   0  0  0  0  0
    3.8998    5.7298    3.6120 C   0  0  0  0  0
    3.5508    5.1710    4.7890 N   0  0  0  0  0
    3.6112    3.8271    4.9663 N   0  0  0  0  0
    3.9882    3.0514    3.9265 C   0  0  0  0  0
    3.8888    7.1386    3.4294 N   0  0  0  0  0
    3.5371    7.8777    4.6418 C   0  0  0  0  0
    2.0149    8.0576    4.8056 C   0  0  0  0  0
    1.8669    9.5742    5.0533 C   0  0  0  0  0
    2.0350   10.3087    3.7160 C   0  0  0  0  0
    3.5276   10.1264    3.4133 C   0  0  0  0  0
    4.0411    9.3385    4.6337 C   0  0  0  0  0
    3.1769    9.9246    5.7568 C   0  0  0  0  0
    4.6165   -2.1211   -1.4258 H   0  0  0  0  0
    6.0171   -1.0424   -1.4753 H   0  0  0  0  0
    4.4258   -0.4959   -2.0692 H   0  0  0  0  0
    5.0193   -1.2626    0.7200 H   0  0  0  0  0
    6.1273    0.8097    0.1857 H   0  0  0  0  0
    3.2810    1.6243   -0.6185 H   0  0  0  0  0
    4.7587    1.8532   -1.5741 H   0  0  0  0  0
    5.5804    3.5427   -0.0800 H   0  0  0  0  0
    3.8188    3.8213    0.0026 H   0  0  0  0  0
    5.4067    0.8744    2.4586 H   0  0  0  0  0
    3.6750    0.8760    2.0137 H   0  0  0  0  0
    4.5266    5.3971    1.5980 H   0  0  0  0  0
    4.0058    1.9951    4.1672 H   0  0  0  0  0
    4.7987    7.4085    3.0661 H   0  0  0  0  0
    3.9630    7.4056    5.5389 H   0  0  0  0  0
    1.6639    7.4901    5.6773 H   0  0  0  0  0
    1.4368    7.7264    3.9340 H   0  0  0  0  0
    0.9540    9.8434    5.5889 H   0  0  0  0  0
    1.8006   11.3732    3.8275 H   0  0  0  0  0
    1.3985    9.9015    2.9232 H   0  0  0  0  0
    4.0168   11.1049    3.3570 H   0  0  0  0  0
    3.6975    9.6115    2.4643 H   0  0  0  0  0
    5.1204    9.4258    4.7830 H   0  0  0  0  0
    3.3023    9.4107    6.7171 H   0  0  0  0  0
    3.3205   11.0017    5.8984 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3393556

>  <PubChem CID>
58227259

>  <Formula>
C16H25N5

>  <Molecular Weight>
287.411000

>  <IUPAC Name>
N-(3-bicyclo[2.2.1]heptanyl)-5-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyridazin-3-amine

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1CCN(C1)C2=CC(=NN=C2)NC3CC4CCC3C4

>  <Isomeric SMILES>
CN[C@@H]1CCN(C1)C2=CC(=NN=C2)NC3CC4CCC3C4

>  <InChI Std. ID>
InChI=1S/C16H25N5/c1-17-13-4-5-21(10-13)14-8-16(20-18-9-14)19-15-7-11-2-3-12(15)6-11/h8-9,11-13,15,17H,2-7,10H2,1H3,(H,19,20)/t11?,12?,13-,15?/m1/s1

>  <InChI Key>
ACKWPAAIJCHTIB-PYYBWGNESA-N

