
 CHEMBL1203604

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.2370   -0.2506    0.5226 C   0  0  0  0  0
    2.5807    0.0607    0.5000 O   0  0  0  0  0
    3.1043    1.3165    0.4278 C   0  0  0  0  0
    4.5054    1.4670    0.4016 C   0  0  0  0  0
    5.3660    0.2235    0.4528 C   0  0  0  0  0
    6.8629    0.4498    0.1301 C   0  0  0  0  0
    7.3467    1.7108    0.8552 C   0  0  0  0  0
    6.5816    2.9532    0.3644 C   0  0  0  0  0
    5.0788    2.7619    0.3430 C   0  0  0  0  0
    4.2439    3.8968    0.2848 C   0  0  0  0  0
    2.8459    3.7293    0.2960 C   0  0  0  0  0
    2.2844    2.4570    0.3689 C   0  0  0  0  0
    4.8151    5.1326    0.2461 O   0  0  0  0  0
    4.1396    6.3295    0.3727 C   0  0  0  0  0
    8.7313    1.9016    0.6989 O   0  0  0  0  0
    7.6852   -0.7081    0.5402 N   0  0  0  0  0
    7.3276   -1.9531   -0.1532 C   0  0  0  0  0
    8.2575   -3.0909    0.2783 C   0  0  0  0  0
    7.8479   -4.4027   -0.3994 C   0  0  0  0  0
    8.7176   -5.5359    0.0415 C   0  0  0  0  0
    8.8260   -5.9654    1.3320 N   0  0  0  0  0
    9.6809   -7.0413    1.4343 C   0  0  0  0  0
    9.9894   -7.6962    2.6268 C   0  0  0  0  0
   10.8783   -8.7877    2.5869 C   0  0  0  0  0
   11.4443   -9.2088    1.3630 C   0  0  0  0  0
   11.1275   -8.5422    0.1670 C   0  0  0  0  0
   10.2489   -7.4692    0.2355 C   0  0  0  0  0
    9.6654   -6.4800   -0.9465 S   0  0  0  0  0
    1.6661    0.5621   -3.3933 Cl  0  0  0  0  0
    1.1243   -1.3524    0.5869 H   0  0  0  0  0
    0.7446    0.0994   -0.4092 H   0  0  0  0  0
    0.7509    0.2057    1.4108 H   0  0  0  0  0
    5.2451   -0.2002    1.4737 H   0  0  0  0  0
    4.9795   -0.5092   -0.2871 H   0  0  0  0  0
    6.9865    0.6288   -0.9628 H   0  0  0  0  0
    7.1432    1.5737    1.9411 H   0  0  0  0  0
    6.8941    3.2483   -0.6612 H   0  0  0  0  0
    6.8539    3.7776    1.0593 H   0  0  0  0  0
    2.1824    4.5819    0.2564 H   0  0  0  0  0
    1.2067    2.3680    0.3801 H   0  0  0  0  0
    4.8685    7.1634    0.3134 H   0  0  0  0  0
    3.6352    6.3754    1.3624 H   0  0  0  0  0
    3.3974    6.4518   -0.4435 H   0  0  0  0  0
    8.9178    1.9762   -0.2740 H   0  0  0  0  0
    7.5967   -0.8519    1.5745 H   0  0  0  0  0
    7.4038   -1.8087   -1.2535 H   0  0  0  0  0
    6.2908   -2.2542    0.1087 H   0  0  0  0  0
    8.1888   -3.2152    1.3820 H   0  0  0  0  0
    9.3067   -2.8366    0.0113 H   0  0  0  0  0
    7.9186   -4.2874   -1.5026 H   0  0  0  0  0
    6.7968   -4.6498   -0.1354 H   0  0  0  0  0
    9.5547   -7.3738    3.5640 H   0  0  0  0  0
   11.1293   -9.3086    3.5018 H   0  0  0  0  0
   12.1253  -10.0496    1.3451 H   0  0  0  0  0
   11.5539   -8.8561   -0.7766 H   0  0  0  0  0
    2.7372    0.6105   -2.5323 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  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 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
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 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
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 19 20  1  0  0  0
 19 50  1  0  0  0
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 20 28  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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 27 28  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203604

>  <PubChem CID>
49861070

>  <Formula>
C22H27ClN2O3S

>  <Molecular Weight>
434.979000

>  <IUPAC Name>
(2S,3S)-3-[3-(1,3-benzothiazol-2-yl)propylamino]-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C2CC(C(CC2=C(C=C1)OC)O)NCCCC3=NC4=CC=CC=C4S3.Cl

>  <Isomeric SMILES>
COC1=C2C[C@@H]([C@H](CC2=C(C=C1)OC)O)NCCCC3=NC4=CC=CC=C4S3.Cl

>  <InChI Std. ID>
InChI=1S/C22H26N2O3S.ClH/c1-26-19-9-10-20(27-2)15-13-18(25)17(12-14(15)19)23-11-5-8-22-24-16-6-3-4-7-21(16)28-22;/h3-4,6-7,9-10,17-18,23,25H,5,8,11-13H2,1-2H3;1H/t17-,18-;/m0./s1

>  <InChI Key>
CTEICORIZQCHMV-APTPAJQOSA-N

