
 CHEMBL501896

 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.1066    0.7201    0.3402 C   0  0  0  0  0
   -0.3323   -0.7370   -0.0004 C   0  0  0  0  0
    1.0992   -0.2172    0.1633 C   0  0  0  0  0
    1.7180   -0.8386    1.3917 C   0  0  0  0  0
    2.1857   -0.0240    2.4252 C   0  0  0  0  0
    2.7657   -0.5932    3.5531 C   0  0  0  0  0
    2.8930   -1.9794    3.6628 C   0  0  0  0  0
    2.4391   -2.8411    2.6307 C   0  0  0  0  0
    1.8490   -2.2345    1.4903 C   0  0  0  0  0
    2.5810   -4.3543    2.7410 C   0  0  0  0  0
    3.2052   -4.9582    3.8630 C   0  0  0  0  0
    3.3339   -6.3465    3.9606 C   0  0  0  0  0
    2.8469   -7.1812    2.9473 C   0  0  0  0  0
    2.2289   -6.6059    1.8338 C   0  0  0  0  0
    2.0954   -5.2192    1.7267 C   0  0  0  0  0
    2.9750   -8.6822    3.0328 C   0  0  0  0  0
    1.7158   -9.2534    3.0008 F   0  0  0  0  0
    3.7066   -9.1434    1.9535 F   0  0  0  0  0
    3.6093   -9.0812    4.1968 F   0  0  0  0  0
   -0.9019   -0.8791   -1.4174 C   0  0  0  0  0
   -0.9617   -2.2890   -1.7814 N   0  0  0  0  0
    5.0049    3.0954   -1.0709 Cl  0  0  0  0  0
    0.0223    1.4865   -0.4537 H   0  0  0  0  0
   -0.1598    1.0201    1.4080 H   0  0  0  0  0
   -0.8924   -1.1840    0.8504 H   0  0  0  0  0
    1.6052   -0.3812   -0.8124 H   0  0  0  0  0
    2.1006    1.0535    2.3564 H   0  0  0  0  0
    3.1226    0.0444    4.3519 H   0  0  0  0  0
    3.3498   -2.3484    4.5624 H   0  0  0  0  0
    1.4854   -2.8158    0.6630 H   0  0  0  0  0
    3.6045   -4.3827    4.6774 H   0  0  0  0  0
    3.8177   -6.7646    4.8342 H   0  0  0  0  0
    1.8462   -7.2371    1.0407 H   0  0  0  0  0
    1.6072   -4.8535    0.8423 H   0  0  0  0  0
   -0.2948   -0.3262   -2.1700 H   0  0  0  0  0
   -1.9315   -0.4601   -1.4300 H   0  0  0  0  0
    0.0099   -2.6737   -1.8232 H   0  0  0  0  0
   -1.3826   -2.3695   -2.7352 H   0  0  0  0  0
    4.8977    1.7396   -1.2764 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL501896

>  <PubChem CID>
44572259

>  <Formula>
C17H17ClF3N

>  <Molecular Weight>
327.775000

>  <IUPAC Name>
[(1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]methanamine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(C1C2=CC=CC(=C2)C3=CC=C(C=C3)C(F)(F)F)CN.Cl

>  <Isomeric SMILES>
C1[C@@H]([C@H]1C2=CC=CC(=C2)C3=CC=C(C=C3)C(F)(F)F)CN.Cl

>  <InChI Std. ID>
InChI=1S/C17H16F3N.ClH/c18-17(19,20)15-6-4-11(5-7-15)12-2-1-3-13(8-12)16-9-14(16)10-21;/h1-8,14,16H,9-10,21H2;1H/t14-,16-;/m1./s1

>  <InChI Key>
ADFFPOQRVAHNJP-VNYZMKMESA-N

