
 CHEMBL543390

 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.2060    1.5685    0.3213 C   0  0  0  0  0
   -2.2635    0.5903   -0.2368 C   0  0  0  0  0
   -2.2499   -0.6528    0.4532 O   0  0  0  0  0
   -1.1421   -1.4907    0.1120 C   0  0  0  0  0
    0.1649   -0.7454    0.1118 C   0  0  0  0  0
    0.1252    0.9098    0.2716 C   0  0  0  0  0
    1.5491    1.7858    0.3540 C   0  0  0  0  0
    3.0239    0.9871    0.2609 C   0  0  0  0  0
    3.0613   -0.6785    0.0911 C   0  0  0  0  0
    1.6320   -1.5449    0.0170 C   0  0  0  0  0
    4.6662    1.9565    0.3475 Br  0  0  0  0  0
    1.5001    3.1243    0.4866 O   0  0  0  0  0
   -1.3737   -2.2635   -1.1984 C   0  0  0  0  0
   -2.6172   -3.0247   -1.1285 N   0  0  0  0  0
   -3.6469    1.1921   -0.1344 C   0  0  0  0  0
   -4.3937    1.4641   -1.2956 C   0  0  0  0  0
   -5.6725    2.0214   -1.1967 C   0  0  0  0  0
   -6.2170    2.3096    0.0572 C   0  0  0  0  0
   -5.4849    2.0400    1.2161 C   0  0  0  0  0
   -4.2058    1.4832    1.1241 C   0  0  0  0  0
    1.5818    0.3053   -1.6564 Cl  0  0  0  0  0
   -1.4027    1.8904    1.3652 H   0  0  0  0  0
   -1.2002    2.4626   -0.3387 H   0  0  0  0  0
   -2.0392    0.4297   -1.3151 H   0  0  0  0  0
   -1.0582   -2.2326    0.9346 H   0  0  0  0  0
    4.0093   -1.1956    0.0339 H   0  0  0  0  0
    1.6587   -2.6217   -0.0780 H   0  0  0  0  0
    2.3073    3.6527    0.5340 H   0  0  0  0  0
   -0.5256   -2.9608   -1.3790 H   0  0  0  0  0
   -1.4227   -1.5677   -2.0616 H   0  0  0  0  0
   -2.5401   -3.7420   -0.3709 H   0  0  0  0  0
   -2.7502   -3.5297   -2.0344 H   0  0  0  0  0
   -3.9864    1.2473   -2.2752 H   0  0  0  0  0
   -6.2416    2.2301   -2.0934 H   0  0  0  0  0
   -7.2068    2.7412    0.1309 H   0  0  0  0  0
   -5.9089    2.2624    2.1868 H   0  0  0  0  0
   -3.6511    1.2772    2.0309 H   0  0  0  0  0
    1.6044    0.0148    1.2389 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 25  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 12  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543390

>  <PubChem CID>
45261393

>  <Formula>
C16H17BrClNO2

>  <Molecular Weight>
370.671000

>  <IUPAC Name>
(1R,3S)-1-(aminomethyl)-6-bromo-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(=C(C=C2)Br)O)CN)C3=CC=CC=C3.Cl

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

>  <InChI Std. ID>
InChI=1S/C16H16BrNO2.ClH/c17-13-7-6-11-12(16(13)19)8-14(20-15(11)9-18)10-4-2-1-3-5-10;/h1-7,14-15,19H,8-9,18H2;1H/t14-,15-;/m0./s1

>  <InChI Key>
XAJYZZVCTFHTRT-YYLIZZNMSA-N

