
 CHEMBL538520

 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.1797    1.5851    0.3210 C   0  0  0  0  0
   -2.2422    0.5989   -0.2140 C   0  0  0  0  0
   -2.2138   -0.6399    0.4831 O   0  0  0  0  0
   -1.1071   -1.4754    0.1329 C   0  0  0  0  0
    0.1969   -0.7260    0.1163 C   0  0  0  0  0
    0.1530    0.9301    0.2641 C   0  0  0  0  0
    1.5747    1.8112    0.3298 C   0  0  0  0  0
    3.0514    1.0164    0.2322 C   0  0  0  0  0
    3.0929   -0.6503    0.0744 C   0  0  0  0  0
    1.6658   -1.5216    0.0168 C   0  0  0  0  0
    4.6910    1.9915    0.3007 Br  0  0  0  0  0
    1.5225    3.1504    0.4531 O   0  0  0  0  0
   -1.3488   -2.2544   -1.1722 C   0  0  0  0  0
   -2.5886   -3.0198   -1.0874 N   0  0  0  0  0
   -3.6259    1.1965   -0.0912 C   0  0  0  0  0
   -4.3950    1.4579   -1.2402 C   0  0  0  0  0
   -5.6740    2.0108   -1.1212 C   0  0  0  0  0
   -6.1966    2.3049    0.1407 C   0  0  0  0  0
   -5.4423    2.0459    1.2875 C   0  0  0  0  0
   -4.1629    1.4934    1.1755 C   0  0  0  0  0
    1.5978    0.3159   -1.6697 Cl  0  0  0  0  0
   -1.3642    1.9170    1.3639 H   0  0  0  0  0
   -1.1843    2.4728   -0.3478 H   0  0  0  0  0
   -2.0350    0.4321   -1.2947 H   0  0  0  0  0
   -1.0123   -2.2136    0.9577 H   0  0  0  0  0
    4.0421   -1.1649    0.0148 H   0  0  0  0  0
    1.6952   -2.5991   -0.0699 H   0  0  0  0  0
    2.3284    3.6817    0.4906 H   0  0  0  0  0
   -0.4998   -2.9493   -1.3581 H   0  0  0  0  0
   -1.4085   -1.5623   -2.0378 H   0  0  0  0  0
   -2.5008   -3.7344   -0.3284 H   0  0  0  0  0
   -2.7283   -3.5284   -1.9902 H   0  0  0  0  0
   -4.0048    1.2361   -2.2256 H   0  0  0  0  0
   -6.2606    2.2113   -2.0085 H   0  0  0  0  0
   -7.1868    2.7329    0.2299 H   0  0  0  0  0
   -5.8491    2.2728    2.2645 H   0  0  0  0  0
   -3.5910    1.2954    2.0733 H   0  0  0  0  0
    1.6420    0.0469    1.2275 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>
CHEMBL538520

>  <PubChem CID>
45264873

>  <Formula>
C16H17BrClNO2

>  <Molecular Weight>
370.671000

>  <IUPAC Name>
(1S,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-LDXVYITESA-N

