
 BDBM160615

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.7721   -0.2127    0.4938 C   0  0  0  0  0
    2.2727   -0.1514    0.3090 C   0  0  0  0  0
    2.9782    1.0047    0.3990 C   0  0  0  0  0
    4.4773    0.8620    0.2270 C   0  0  0  0  0
    5.1552   -0.2103   -0.0323 N   0  0  0  0  0
    4.3568   -1.3023   -0.1316 N   0  0  0  0  0
    2.9912   -1.3562    0.0294 C   0  0  0  0  0
    2.5844   -2.5996   -0.1298 N   0  0  0  0  0
    3.6873   -3.3755   -0.4112 N   0  0  0  0  0
    4.7460   -2.5886   -0.4166 C   0  0  0  0  0
    6.1585   -2.9637   -0.6971 C   0  0  0  0  0
    6.9762   -3.2854    0.5254 C   0  0  0  0  0
    7.3612   -4.7088    0.8422 C   0  0  0  0  0
    8.4065   -3.7383    0.3693 C   0  0  0  0  0
    2.4578    2.2744    0.6257 N   0  0  0  0  0
    3.1422    3.5531    0.5646 C   0  0  0  0  0
    3.4164    3.9286   -0.8581 C   0  0  0  0  0
    2.6950    5.0646   -1.5291 C   0  0  0  0  0
    4.1516    5.2238   -1.1601 C   0  0  0  0  0
    5.2633    5.1664   -2.1837 C   0  0  0  0  0
    5.1118    5.6543   -3.4936 C   0  0  0  0  0
    6.1521    5.5747   -4.4242 C   0  0  0  0  0
    7.3661    5.0178   -4.0484 C   0  0  0  0  0
    7.5592    4.5409   -2.7605 C   0  0  0  0  0
    6.5130    4.6160   -1.8374 C   0  0  0  0  0
    8.3637    4.9423   -4.9386 F   0  0  0  0  0
    0.3060    0.7512    0.7074 H   0  0  0  0  0
    0.5287   -0.8791    1.3290 H   0  0  0  0  0
    0.2996   -0.6126   -0.4100 H   0  0  0  0  0
    5.0597    1.7892    0.3284 H   0  0  0  0  0
    6.6517   -2.1471   -1.2392 H   0  0  0  0  0
    6.1585   -3.8184   -1.3855 H   0  0  0  0  0
    6.7716   -2.6120    1.3512 H   0  0  0  0  0
    7.0546   -5.4963    0.1626 H   0  0  0  0  0
    7.3763   -5.0090    1.8838 H   0  0  0  0  0
    9.1310   -3.3801    1.0925 H   0  0  0  0  0
    8.8059   -3.8656   -0.6304 H   0  0  0  0  0
    1.4547    2.3525    0.4877 H   0  0  0  0  0
    4.0715    3.5233    1.1434 H   0  0  0  0  0
    2.5096    4.3077    1.0464 H   0  0  0  0  0
    3.6659    3.0722   -1.4761 H   0  0  0  0  0
    1.9699    5.6362   -0.9596 H   0  0  0  0  0
    2.4159    4.9308   -2.5681 H   0  0  0  0  0
    4.3428    5.8929   -0.3220 H   0  0  0  0  0
    4.1681    6.0987   -3.8008 H   0  0  0  0  0
    6.0199    5.9429   -5.4365 H   0  0  0  0  0
    8.5170    4.1133   -2.4822 H   0  0  0  0  0
    6.6739    4.2378   -0.8295 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 11 32  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
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 17 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
BDBM160615

>  <PubChem CID>
132471141

>  <Formula>
C20H22FN5

>  <Molecular Weight>
351.429000

>  <IUPAC Name>
3-(cyclopropylmethyl)-N-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-amine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=NN2C1=NN=C2CC3CC3)NCC4CC4C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CC1=C(C=NN2C1=NN=C2CC3CC3)NC[C@@H]4C[C@@H]4C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C20H22FN5/c1-12-18(11-23-26-19(8-13-2-3-13)24-25-20(12)26)22-10-15-9-17(15)14-4-6-16(21)7-5-14/h4-7,11,13,15,17,22H,2-3,8-10H2,1H3/t15-,17+/m0/s1

>  <InChI Key>
AHKOVEKGGNOLDY-DOTOQJQBSA-N

