
 CHEMBL1203605

 57 58  0  0  0  0  0  0  0  0999 V2000
    1.0801    0.2373   -0.8978 C   0  0  0  0  0
    2.4120    0.3926   -0.5761 O   0  0  0  0  0
    3.0551    1.5817   -0.4063 C   0  0  0  0  0
    4.4247    1.5716   -0.0784 C   0  0  0  0  0
    5.1232    0.2362    0.0605 C   0  0  0  0  0
    6.6677    0.3116    0.1339 C   0  0  0  0  0
    7.0659    1.4550    1.0751 C   0  0  0  0  0
    6.5740    2.8083    0.5330 C   0  0  0  0  0
    5.1161    2.7929    0.1229 C   0  0  0  0  0
    4.4391    4.0181   -0.0472 C   0  0  0  0  0
    3.0733    4.0122   -0.3908 C   0  0  0  0  0
    2.3900    2.8109   -0.5612 C   0  0  0  0  0
    5.1221    5.1807    0.1464 O   0  0  0  0  0
    4.5835    6.4488    0.0624 C   0  0  0  0  0
    8.4550    1.4935    1.2900 O   0  0  0  0  0
    7.2418   -0.9547    0.6298 N   0  0  0  0  0
    6.9739   -2.1099   -0.2435 C   0  0  0  0  0
    7.6629   -3.3862    0.2696 C   0  0  0  0  0
    7.1665   -3.8024    1.6645 C   0  0  0  0  0
    7.7799   -5.1299    2.1224 C   0  0  0  0  0
    7.3315   -5.4642    3.5266 C   0  0  0  0  0
    5.9702   -5.6823    3.8098 C   0  0  0  0  0
    5.5611   -5.9744    5.1149 C   0  0  0  0  0
    6.5024   -6.0538    6.1438 C   0  0  0  0  0
    7.8568   -5.8440    5.8697 C   0  0  0  0  0
    8.2718   -5.5513    4.5676 C   0  0  0  0  0
    2.2426   -0.6589    3.3427 Cl  0  0  0  0  0
    0.8519   -0.8458   -0.9715 H   0  0  0  0  0
    0.8631    0.7098   -1.8796 H   0  0  0  0  0
    0.4394    0.6797   -0.1056 H   0  0  0  0  0
    4.7076   -0.2414    0.9747 H   0  0  0  0  0
    4.8700   -0.3954   -0.8176 H   0  0  0  0  0
    7.0841    0.5476   -0.8723 H   0  0  0  0  0
    6.5764    1.2670    2.0576 H   0  0  0  0  0
    7.1671    3.1375   -0.3477 H   0  0  0  0  0
    6.7328    3.5430    1.3530 H   0  0  0  0  0
    2.5284    4.9369   -0.5196 H   0  0  0  0  0
    1.3401    2.8466   -0.8188 H   0  0  0  0  0
    5.3767    7.1930    0.2788 H   0  0  0  0  0
    3.7726    6.5720    0.8119 H   0  0  0  0  0
    4.1936    6.6353   -0.9607 H   0  0  0  0  0
    8.8939    1.6105    0.4070 H   0  0  0  0  0
    6.8474   -1.1310    1.5814 H   0  0  0  0  0
    7.3520   -1.8958   -1.2672 H   0  0  0  0  0
    5.8840   -2.3162   -0.3023 H   0  0  0  0  0
    8.7641   -3.2356    0.2912 H   0  0  0  0  0
    7.4346   -4.2035   -0.4495 H   0  0  0  0  0
    6.0589   -3.8936    1.6416 H   0  0  0  0  0
    7.4510   -3.0297    2.4086 H   0  0  0  0  0
    8.8877   -5.0338    2.0902 H   0  0  0  0  0
    7.4852   -5.9497    1.4322 H   0  0  0  0  0
    5.2290   -5.6240    3.0234 H   0  0  0  0  0
    4.5121   -6.1375    5.3285 H   0  0  0  0  0
    6.1833   -6.2779    7.1535 H   0  0  0  0  0
    8.5848   -5.9060    6.6683 H   0  0  0  0  0
    9.3243   -5.3864    4.3720 H   0  0  0  0  0
    1.8865   -1.8283    2.7120 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203605

>  <PubChem CID>
49861071

>  <Formula>
C22H30ClNO3

>  <Molecular Weight>
391.936000

>  <IUPAC Name>
(2S,3S)-5,8-dimethoxy-3-(4-phenylbutylamino)-1,2,3,4-tetrahydronaphthalen-2-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C2CC(C(CC2=C(C=C1)OC)O)NCCCCC3=CC=CC=C3.Cl

>  <Isomeric SMILES>
COC1=C2C[C@@H]([C@H](CC2=C(C=C1)OC)O)NCCCCC3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C22H29NO3.ClH/c1-25-21-11-12-22(26-2)18-15-20(24)19(14-17(18)21)23-13-7-6-10-16-8-4-3-5-9-16;/h3-5,8-9,11-12,19-20,23-24H,6-7,10,13-15H2,1-2H3;1H/t19-,20-;/m0./s1

>  <InChI Key>
OJYNMTOQYHTSDW-FKLPMGAJSA-N

