
 CHEMBL555619

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.2262   -0.3261    0.6516 C   0  0  0  0  0
    2.4719   -0.1182   -0.0026 O   0  0  0  0  0
    2.9802    1.1523    0.0542 C   0  0  0  0  0
    2.2597    2.3543    0.0277 C   0  0  0  0  0
    2.9256    3.5977    0.0569 C   0  0  0  0  0
    4.3344    3.6247    0.0807 C   0  0  0  0  0
    5.0476    2.4168    0.0717 C   0  0  0  0  0
    4.3747    1.1970    0.0528 C   0  0  0  0  0
    5.0976    4.9382    0.1201 C   0  0  0  0  0
    4.2925    6.0372   -0.3292 O   0  0  0  0  0
    3.0310    6.1235    0.3383 C   0  0  0  0  0
    2.1710    4.9061   -0.0285 C   0  0  0  0  0
    2.3307    7.4094   -0.0736 C   0  0  0  0  0
    1.4311    8.0344    0.8041 C   0  0  0  0  0
    0.7683    9.2052    0.4285 C   0  0  0  0  0
    0.9908    9.7641   -0.8283 C   0  0  0  0  0
    1.8745    9.1511   -1.7133 C   0  0  0  0  0
    2.5363    7.9801   -1.3403 C   0  0  0  0  0
    5.7346    5.1882    1.5193 C   0  0  0  0  0
    6.5290    6.4197    1.5987 N   0  0  0  0  0
    0.8937    2.3169   -0.0647 O   0  0  0  0  0
    1.1249   -1.4027    0.8279 H   0  0  0  0  0
    0.3916   -0.0290    0.0091 H   0  0  0  0  0
    1.1847    0.1721    1.6249 H   0  0  0  0  0
    6.1362    2.4162    0.0683 H   0  0  0  0  0
    4.9412    0.2688    0.0352 H   0  0  0  0  0
    5.9104    4.8684   -0.6154 H   0  0  0  0  0
    3.2022    6.1649    1.4208 H   0  0  0  0  0
    1.8162    4.9991   -1.0633 H   0  0  0  0  0
    1.2903    4.8794    0.6263 H   0  0  0  0  0
    1.2459    7.6179    1.7912 H   0  0  0  0  0
    0.0802    9.6858    1.1196 H   0  0  0  0  0
    0.4802   10.6787   -1.1174 H   0  0  0  0  0
    2.0553    9.5859   -2.6932 H   0  0  0  0  0
    3.2274    7.5166   -2.0416 H   0  0  0  0  0
    6.3835    4.3461    1.7829 H   0  0  0  0  0
    4.9612    5.2405    2.2907 H   0  0  0  0  0
    7.2374    6.4261    0.8644 H   0  0  0  0  0
    7.0228    6.4555    2.4894 H   0  0  0  0  0
    0.5956    3.0944   -0.5636 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  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 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 32  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 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555619

>  <PubChem CID>
15711860

>  <Formula>
C17H19NO3

>  <Molecular Weight>
285.343000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C17H19NO3/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/t15-,16-/m0/s1

>  <InChI Key>
CJSINCRQHDFMNW-HOTGVXAUSA-N

