
 CHEMBL1203620

 70 72  0  0  0  0  0  0  0  0999 V2000
    6.1181    0.3435   -6.1014 C   0  0  0  0  0
    5.9700    0.1542   -4.7426 O   0  0  0  0  0
    5.1166    0.8425   -3.9348 C   0  0  0  0  0
    5.1424    0.5915   -2.5471 C   0  0  0  0  0
    6.1301   -0.4237   -2.0104 C   0  0  0  0  0
    6.3336   -0.3563   -0.4785 C   0  0  0  0  0
    4.9666   -0.2826    0.2042 C   0  0  0  0  0
    4.2348    1.0120   -0.1936 C   0  0  0  0  0
    4.2590    1.2889   -1.6844 C   0  0  0  0  0
    3.3795    2.2561   -2.2115 C   0  0  0  0  0
    3.3744    2.5045   -3.5976 C   0  0  0  0  0
    4.2276    1.8048   -4.4467 C   0  0  0  0  0
    2.5418    2.9150   -1.3641 O   0  0  0  0  0
    1.5528    3.7996   -1.7426 C   0  0  0  0  0
    5.0798   -0.3641    1.6035 O   0  0  0  0  0
    7.0835   -1.5240    0.0227 N   0  0  0  0  0
    8.4699   -1.5598   -0.4557 C   0  0  0  0  0
    9.2491   -2.6672    0.2570 C   0  0  0  0  0
   10.6958   -2.6976   -0.2429 C   0  0  0  0  0
   11.5030   -3.8266    0.4149 C   0  0  0  0  0
   12.9417   -3.8852   -0.1438 C   0  0  0  0  0
   13.7256   -2.6027    0.1418 C   0  0  0  0  0
   14.1541   -2.2505    1.4387 C   0  0  0  0  0
   14.8613   -1.0633    1.6543 C   0  0  0  0  0
   15.1321   -0.2033    0.5902 C   0  0  0  0  0
   14.7028   -0.5303   -0.6957 C   0  0  0  0  0
   14.0115   -1.7235   -0.9229 C   0  0  0  0  0
   13.6601   -5.1546    0.3060 C   0  0  0  0  0
   14.2246   -6.0122   -0.6588 C   0  0  0  0  0
   14.8678   -7.1917   -0.2711 C   0  0  0  0  0
   14.9481   -7.5360    1.0789 C   0  0  0  0  0
   14.3846   -6.7028    2.0455 C   0  0  0  0  0
   13.7443   -5.5199    1.6669 C   0  0  0  0  0
    2.1381   -0.9150    3.0814 Cl  0  0  0  0  0
    6.8840   -0.3631   -6.4823 H   0  0  0  0  0
    6.4637    1.3797   -6.3068 H   0  0  0  0  0
    5.1619    0.1439   -6.6288 H   0  0  0  0  0
    5.7699   -1.4277   -2.3249 H   0  0  0  0  0
    7.1211   -0.2424   -2.4764 H   0  0  0  0  0
    6.8823    0.5773   -0.2142 H   0  0  0  0  0
    4.3707   -1.1573   -0.1409 H   0  0  0  0  0
    4.6819    1.8975    0.3092 H   0  0  0  0  0
    3.1876    0.9020    0.1636 H   0  0  0  0  0
    2.7068    3.2376   -4.0285 H   0  0  0  0  0
    4.1932    2.0220   -5.5058 H   0  0  0  0  0
    1.0362    4.1732   -0.8349 H   0  0  0  0  0
    0.8060    3.2825   -2.3837 H   0  0  0  0  0
    1.9884    4.6667   -2.2820 H   0  0  0  0  0
    5.6674    0.3786    1.9036 H   0  0  0  0  0
    6.5933   -2.4128   -0.2375 H   0  0  0  0  0
    8.9653   -0.5847   -0.2513 H   0  0  0  0  0
    8.4940   -1.7614   -1.5491 H   0  0  0  0  0
    8.7639   -3.6465    0.0502 H   0  0  0  0  0
    9.2366   -2.4838    1.3536 H   0  0  0  0  0
   11.1724   -1.7165   -0.0277 H   0  0  0  0  0
   10.6909   -2.8570   -1.3445 H   0  0  0  0  0
   10.9953   -4.7899    0.1859 H   0  0  0  0  0
   11.5154   -3.6877    1.5173 H   0  0  0  0  0
   12.8268   -3.9578   -1.2494 H   0  0  0  0  0
   13.9550   -2.8813    2.2860 H   0  0  0  0  0
   15.1961   -0.8077    2.6521 H   0  0  0  0  0
   15.6716    0.7196    0.7629 H   0  0  0  0  0
   14.9040    0.1434   -1.5197 H   0  0  0  0  0
   13.6828   -1.9531   -1.9289 H   0  0  0  0  0
   14.1701   -5.7660   -1.7119 H   0  0  0  0  0
   15.3011   -7.8421   -1.0199 H   0  0  0  0  0
   15.4412   -8.4525    1.3762 H   0  0  0  0  0
   14.4373   -6.9767    3.0918 H   0  0  0  0  0
   13.2981   -4.9121    2.4380 H   0  0  0  0  0
    2.7033    0.3334    3.2024 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  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 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 28  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  2  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 26 63  1  0  0  0
 27 64  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 30 31  2  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 33  2  0  0  0
 32 68  1  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203620

>  <PubChem CID>
49861086

>  <Formula>
C29H36ClNO3

>  <Molecular Weight>
482.061000

>  <IUPAC Name>
(2S,3S)-3-(5,5-diphenylpentylamino)-5,8-dimethoxy-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)NCCCCC(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <Isomeric SMILES>
COC1=C2C[C@@H]([C@H](CC2=C(C=C1)OC)O)NCCCCC(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C29H35NO3.ClH/c1-32-28-16-17-29(33-2)25-20-27(31)26(19-24(25)28)30-18-10-9-15-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22;/h3-8,11-14,16-17,23,26-27,30-31H,9-10,15,18-20H2,1-2H3;1H/t26-,27-;/m0./s1

>  <InChI Key>
MEHGKBPEHRVCRH-WMXJXTQLSA-N

