
 CHEMBL541838

 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.2002    1.6025    0.3008 C   0  0  0  0  0
   -2.2637    0.6406   -0.2744 C   0  0  0  0  0
   -2.2753   -0.6054    0.4102 O   0  0  0  0  0
   -1.1749   -1.4570    0.0793 C   0  0  0  0  0
    0.1419   -0.7298    0.1007 C   0  0  0  0  0
    0.1223    0.9257    0.2668 C   0  0  0  0  0
    1.5572    1.7805    0.3728 C   0  0  0  0  0
    3.0191    0.9647    0.2976 C   0  0  0  0  0
    3.0396   -0.6999    0.1218 C   0  0  0  0  0
    1.6003   -1.5484    0.0235 C   0  0  0  0  0
    1.5341    3.1182    0.5098 O   0  0  0  0  0
   -1.3992   -2.2194   -1.2384 C   0  0  0  0  0
   -2.6551   -2.9615   -1.1909 N   0  0  0  0  0
   -3.6403    1.2601   -0.1862 C   0  0  0  0  0
   -4.3696    1.5465   -1.3550 C   0  0  0  0  0
   -5.6422    2.1196   -1.2689 C   0  0  0  0  0
   -6.1981    2.4094   -0.0203 C   0  0  0  0  0
   -5.4834    2.1257    1.1460 C   0  0  0  0  0
   -4.2104    1.5530    1.0668 C   0  0  0  0  0
    1.5971    0.3078   -1.6433 Cl  0  0  0  0  0
   -1.4062    1.9237    1.3431 H   0  0  0  0  0
   -1.1733    2.4987   -0.3560 H   0  0  0  0  0
   -2.0282    0.4816   -1.3506 H   0  0  0  0  0
   -1.1127   -2.2042    0.8990 H   0  0  0  0  0
    3.9495    1.5122    0.3632 H   0  0  0  0  0
    3.9824   -1.2274    0.0765 H   0  0  0  0  0
    1.6145   -2.6252   -0.0753 H   0  0  0  0  0
    2.3571    3.6218    0.5691 H   0  0  0  0  0
   -0.5591   -2.9287   -1.4102 H   0  0  0  0  0
   -1.4248   -1.5185   -2.0985 H   0  0  0  0  0
   -2.6000   -3.6840   -0.4363 H   0  0  0  0  0
   -2.7824   -3.4595   -2.1015 H   0  0  0  0  0
   -3.9533    1.3284   -2.3306 H   0  0  0  0  0
   -6.1979    2.3393   -2.1714 H   0  0  0  0  0
   -7.1832    2.8531    0.0434 H   0  0  0  0  0
   -5.9161    2.3493    2.1125 H   0  0  0  0  0
   -3.6693    1.3361    1.9792 H   0  0  0  0  0
    1.5745    0.0057    1.2521 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 24  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 25  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541838

>  <PubChem CID>
45264858

>  <Formula>
C16H18ClNO2

>  <Molecular Weight>
291.775000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C16H17NO2.ClH/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;1H/t15-,16-;/m0./s1

>  <InChI Key>
DIYPFWJJZMUWIU-MOGJOVFKSA-N

