
 CHEMBL3393557

 46 49  0  0  0  0  0  0  0  0999 V2000
    5.9774    0.9838   -2.9833 C   0  0  0  0  0
    6.0503    2.0905   -2.0380 N   0  0  0  0  0
    5.1174    1.9309   -0.9174 C   0  0  0  0  0
    5.4343    0.7593    0.0112 C   0  0  0  0  0
    4.6315    1.0897    1.2686 C   0  0  0  0  0
    4.6363    2.5508    1.3267 N   0  0  0  0  0
    5.1283    3.1233    0.0708 C   0  0  0  0  0
    4.1769    3.2845    2.3934 C   0  0  0  0  0
    4.2432    4.6801    2.4306 C   0  0  0  0  0
    3.7651    5.4033    3.5231 C   0  0  0  0  0
    3.1982    4.7634    4.5650 N   0  0  0  0  0
    3.1308    3.4069    4.5841 N   0  0  0  0  0
    3.6112    2.7114    3.5281 C   0  0  0  0  0
    3.8828    6.8127    3.4814 N   0  0  0  0  0
    3.3747    7.5074    4.6607 C   0  0  0  0  0
    1.8507    7.7426    4.5960 C   0  0  0  0  0
    1.7234    9.2710    4.7522 C   0  0  0  0  0
    2.1672    9.9422    3.4427 C   0  0  0  0  0
    3.6881    9.7406    3.4531 C   0  0  0  0  0
    3.9257    8.9532    4.7560 C   0  0  0  0  0
    2.8909    9.5970    5.6830 C   0  0  0  0  0
    6.6527    1.1802   -3.8222 H   0  0  0  0  0
    4.9669    0.8652   -3.3876 H   0  0  0  0  0
    6.2966    0.0415   -2.5277 H   0  0  0  0  0
    5.8369    2.9578   -2.5316 H   0  0  0  0  0
    4.0938    1.8207   -1.3031 H   0  0  0  0  0
    6.5050    0.7310    0.2499 H   0  0  0  0  0
    5.1513   -0.2119   -0.4059 H   0  0  0  0  0
    3.6033    0.7214    1.1747 H   0  0  0  0  0
    5.1000    0.6338    2.1472 H   0  0  0  0  0
    4.4868    3.9258   -0.3102 H   0  0  0  0  0
    6.1435    3.5116    0.2170 H   0  0  0  0  0
    4.6687    5.2323    1.6010 H   0  0  0  0  0
    3.5088    1.6386    3.6377 H   0  0  0  0  0
    4.8586    7.0332    3.3003 H   0  0  0  0  0
    3.6440    6.9845    5.5887 H   0  0  0  0  0
    1.3630    7.2369    5.4379 H   0  0  0  0  0
    1.3862    7.3827    3.6714 H   0  0  0  0  0
    0.7396    9.5954    5.0969 H   0  0  0  0  0
    1.9303   11.0123    3.4514 H   0  0  0  0  0
    1.6984    9.4959    2.5601 H   0  0  0  0  0
    4.1930   10.7128    3.4981 H   0  0  0  0  0
    4.0436    9.2250    2.5568 H   0  0  0  0  0
    4.9595    9.0000    5.1061 H   0  0  0  0  0
    2.8160    9.1058    6.6590 H   0  0  0  0  0
    3.0458   10.6719    5.8244 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>
CHEMBL3393557

>  <PubChem CID>
58227086

>  <Formula>
C16H25N5

>  <Molecular Weight>
287.411000

>  <IUPAC Name>
N-(3-bicyclo[2.2.1]heptanyl)-5-[(3S)-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?/m0/s1

>  <InChI Key>
ACKWPAAIJCHTIB-WRSKWOSUSA-N

