
 CHEMBL543390

 36 38  0  0  0  0  0  0  0  0999 V2000
   -1.1600    1.5463    0.1807 C   0  0  0  0  0
   -2.3626    0.7165   -0.2783 C   0  0  0  0  0
   -2.2970   -0.5973    0.2919 O   0  0  0  0  0
   -1.1856   -1.3732   -0.1923 C   0  0  0  0  0
    0.1261   -0.6102   -0.0871 C   0  0  0  0  0
    0.1394    0.7939    0.0229 C   0  0  0  0  0
    1.3668    1.4659    0.0959 C   0  0  0  0  0
    2.5716    0.7581    0.0664 C   0  0  0  0  0
    2.5629   -0.6309   -0.0166 C   0  0  0  0  0
    1.3460   -1.3099   -0.0877 C   0  0  0  0  0
    4.2342    1.6624    0.1612 Br  0  0  0  0  0
    1.3493    2.8314    0.2067 O   0  0  0  0  0
   -1.4970   -1.9104   -1.6215 C   0  0  0  0  0
   -0.5870   -2.9467   -2.1281 N   0  0  0  0  0
   -3.6671    1.3801    0.1288 C   0  0  0  0  0
   -4.2721    2.3189   -0.7222 C   0  0  0  0  0
   -5.4591    2.9547   -0.3519 C   0  0  0  0  0
   -6.0538    2.6647    0.8742 C   0  0  0  0  0
   -5.4614    1.7416    1.7326 C   0  0  0  0  0
   -4.2743    1.1062    1.3643 C   0  0  0  0  0
   -1.2586    1.7972    1.2451 H   0  0  0  0  0
   -1.1328    2.4862   -0.3840 H   0  0  0  0  0
   -2.3665    0.6241   -1.3707 H   0  0  0  0  0
   -1.1293   -2.2319    0.4887 H   0  0  0  0  0
    3.4912   -1.1960   -0.0194 H   0  0  0  0  0
    1.3502   -2.3986   -0.1341 H   0  0  0  0  0
    2.2747    3.1297    0.2724 H   0  0  0  0  0
   -1.5060   -1.0896   -2.3472 H   0  0  0  0  0
   -2.5134   -2.3227   -1.6180 H   0  0  0  0  0
    0.3143   -2.5168   -2.3395 H   0  0  0  0  0
   -0.9422   -3.2849   -3.0229 H   0  0  0  0  0
   -3.8210    2.5632   -1.6814 H   0  0  0  0  0
   -5.9194    3.6778   -1.0200 H   0  0  0  0  0
   -6.9779    3.1588    1.1619 H   0  0  0  0  0
   -5.9218    1.5142    2.6904 H   0  0  0  0  0
   -3.8225    0.3889    2.0471 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 15  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 13  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 12  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543390

>  <PubChem CID>
15711869

>  <Formula>
C16H16BrNO2

>  <Molecular Weight>
334.213000

>  <IUPAC Name>
(1R,3S)-1-(aminomethyl)-6-bromo-3-phenyl-3,4-dihydro-1H-isochromen-5-ol

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C16H16BrNO2/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/t14-,15-/m0/s1

>  <InChI Key>
SIPQEKQXLUBVAY-GJZGRUSLSA-N

