
 CHEMBL555619

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4132   -1.1486   -0.4536 C   0  0  0  0  0
    1.9277    0.1422   -0.5144 O   0  0  0  0  0
    2.6742    1.2710   -0.3700 C   0  0  0  0  0
    2.0370    2.5167   -0.4856 C   0  0  0  0  0
    2.7827    3.7136   -0.3339 C   0  0  0  0  0
    4.1730    3.6453   -0.1012 C   0  0  0  0  0
    4.7953    2.3945    0.0147 C   0  0  0  0  0
    4.0572    1.2200   -0.1119 C   0  0  0  0  0
    5.0167    4.9139   -0.0319 C   0  0  0  0  0
    4.3133    6.0905   -0.4247 O   0  0  0  0  0
    3.0245    6.1573    0.1477 C   0  0  0  0  0
    2.1167    5.0617   -0.4319 C   0  0  0  0  0
    2.4371    7.5299   -0.0985 C   0  0  0  0  0
    2.0627    8.3493    0.9823 C   0  0  0  0  0
    1.5186    9.6168    0.7508 C   0  0  0  0  0
    1.3452   10.0776   -0.5567 C   0  0  0  0  0
    1.7172    9.2734   -1.6365 C   0  0  0  0  0
    2.2618    8.0056   -1.4118 C   0  0  0  0  0
    5.7076    5.0915    1.3369 C   0  0  0  0  0
    6.5680    6.2706    1.3261 N   0  0  0  0  0
    0.7075    2.5385   -0.7385 O   0  0  0  0  0
    1.3425   -1.0707    3.2209 Cl  0  0  0  0  0
    1.5738   -1.8580   -0.6028 H   0  0  0  0  0
    2.8675   -1.3441    0.5406 H   0  0  0  0  0
    3.1636   -1.3151   -1.2557 H   0  0  0  0  0
    5.8621    2.3286    0.1862 H   0  0  0  0  0
    4.5730    0.2741   -0.0217 H   0  0  0  0  0
    5.8140    4.7811   -0.7955 H   0  0  0  0  0
    3.0927    6.0008    1.2476 H   0  0  0  0  0
    1.8538    5.2336   -1.4973 H   0  0  0  0  0
    1.1889    5.0837    0.1805 H   0  0  0  0  0
    2.1897    8.0071    2.0018 H   0  0  0  0  0
    1.2307   10.2420    1.5860 H   0  0  0  0  0
    0.9234   11.0588   -0.7331 H   0  0  0  0  0
    1.5837    9.6326   -2.6487 H   0  0  0  0  0
    2.5480    7.3950   -2.2590 H   0  0  0  0  0
    6.3227    4.1963    1.5756 H   0  0  0  0  0
    4.9545    5.1991    2.1446 H   0  0  0  0  0
    7.3349    6.1290    0.6288 H   0  0  0  0  0
    7.0096    6.3684    2.2690 H   0  0  0  0  0
    0.1984    3.3509   -0.8553 H   0  0  0  0  0
    1.3085   -2.2454    2.5054 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5 12  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555619

>  <PubChem CID>
45261289

>  <Formula>
C17H20ClNO3

>  <Molecular Weight>
321.801000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C2=C(C=C1)C(OC(C2)C3=CC=CC=C3)CN)O.Cl

>  <Isomeric SMILES>
COC1=C(C2=C(C=C1)[C@@H](O[C@@H](C2)C3=CC=CC=C3)CN)O.Cl

>  <InChI Std. ID>
InChI=1S/C17H19NO3.ClH/c1-20-14-8-7-12-13(17(14)19)9-15(21-16(12)10-18)11-5-3-2-4-6-11;/h2-8,15-16,19H,9-10,18H2,1H3;1H/t15-,16-;/m0./s1

>  <InChI Key>
JFGCJDVUSOHQSC-MOGJOVFKSA-N

