
 CHEMBL541838

 36 38  0  0  0  0  0  0  0  0999 V2000
   -1.0452    1.5480    0.4569 C   0  0  0  0  0
   -2.2610    0.7644   -0.0443 C   0  0  0  0  0
   -2.1555   -0.6104    0.3524 O   0  0  0  0  0
   -1.0620   -1.3022   -0.2797 C   0  0  0  0  0
    0.2427   -0.5296   -0.1665 C   0  0  0  0  0
    0.2483    0.8488    0.1181 C   0  0  0  0  0
    1.4693    1.5288    0.1916 C   0  0  0  0  0
    2.6790    0.8653   -0.0041 C   0  0  0  0  0
    2.6770   -0.5042   -0.2557 C   0  0  0  0  0
    1.4694   -1.1966   -0.3302 C   0  0  0  0  0
    1.4597    2.8667    0.4710 O   0  0  0  0  0
   -1.4595   -1.6889   -1.7372 C   0  0  0  0  0
   -0.5099   -2.5367   -2.4709 N   0  0  0  0  0
   -3.5505    1.3540    0.5009 C   0  0  0  0  0
   -4.0982    0.9210    1.7182 C   0  0  0  0  0
   -5.2732    1.4891    2.2138 C   0  0  0  0  0
   -5.9123    2.5024    1.5030 C   0  0  0  0  0
   -5.3762    2.9501    0.2975 C   0  0  0  0  0
   -4.2016    2.3820   -0.2000 C   0  0  0  0  0
   -1.0821    1.6461    1.5502 H   0  0  0  0  0
   -1.0621    2.5578    0.0287 H   0  0  0  0  0
   -2.3161    0.8107   -1.1381 H   0  0  0  0  0
   -0.9480   -2.2299    0.2946 H   0  0  0  0  0
    3.6263    1.3907    0.0540 H   0  0  0  0  0
    3.6157   -1.0362   -0.3872 H   0  0  0  0  0
    1.4864   -2.2706   -0.5116 H   0  0  0  0  0
    2.3771    3.1803    0.5248 H   0  0  0  0  0
   -1.6338   -0.7902   -2.3404 H   0  0  0  0  0
   -2.4243   -2.2119   -1.6974 H   0  0  0  0  0
    0.3271   -1.9877   -2.6678 H   0  0  0  0  0
   -0.9082   -2.7610   -3.3820 H   0  0  0  0  0
   -3.6091    0.1317    2.2861 H   0  0  0  0  0
   -5.6877    1.1388    3.1553 H   0  0  0  0  0
   -6.8268    2.9437    1.8898 H   0  0  0  0  0
   -5.8725    3.7433   -0.2554 H   0  0  0  0  0
   -3.7961    2.7489   -1.1402 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 23  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541838

>  <PubChem CID>
15711865

>  <Formula>
C16H17NO2

>  <Molecular Weight>
255.317000

>  <IUPAC Name>
(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C(OC(C2=C1C(=CC=C2)O)CN)C3=CC=CC=C3

>  <Isomeric SMILES>
C1[C@H](O[C@H](C2=C1C(=CC=C2)O)CN)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H17NO2/c17-10-16-12-7-4-8-14(18)13(12)9-15(19-16)11-5-2-1-3-6-11/h1-8,15-16,18H,9-10,17H2/t15-,16-/m0/s1

>  <InChI Key>
UYGVYUSBNCJHOS-HOTGVXAUSA-N

