
 CHEMBL1202033

 73 75  0  0  0  0  0  0  0  0999 V2000
    2.9558    0.0622   -1.8087 C   0  0  0  0  0
    2.9378    0.4536   -0.4441 O   0  0  0  0  0
    3.6090    1.7061   -0.2129 C   0  0  0  0  0
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    4.4794    5.5827    1.4487 C   0  0  0  0  0
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    2.3483    2.9206   -1.4743 H   0  0  0  0  0
    1.4335    5.2217   -0.8912 H   0  0  0  0  0
    5.3132    5.6591    2.1410 H   0  0  0  0  0
    5.8475    3.0866    0.8896 H   0  0  0  0  0
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    3.2902    1.7056    1.9157 H   0  0  0  0  0
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    6.7964   -1.0955    2.5299 H   0  0  0  0  0
    5.2185   -1.6898    3.0416 H   0  0  0  0  0
    7.1429   -0.1124    4.8069 H   0  0  0  0  0
    4.5095   -2.8454    5.4107 H   0  0  0  0  0
    2.6911   -2.5303    7.0144 H   0  0  0  0  0
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    4.0783    1.4400    7.8624 H   0  0  0  0  0
    5.9404    1.1386    6.2839 H   0  0  0  0  0
    9.0861   -0.9597    5.5934 H   0  0  0  0  0
   10.6789   -2.8200    5.8150 H   0  0  0  0  0
    9.9925   -5.1344    5.2471 H   0  0  0  0  0
    7.6943   -5.5717    4.4253 H   0  0  0  0  0
    6.1054   -3.7259    4.1315 H   0  0  0  0  0
    5.5627    9.3038    1.9515 H   0  0  0  0  0
    6.0942    7.8754    1.0545 H   0  0  0  0  0
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    1.6516    9.4327   -1.0071 H   0  0  0  0  0
    3.3135    8.8597   -0.8387 H   0  0  0  0  0
    2.3596    9.3998    0.6038 H   0  0  0  0  0
   -1.0218    2.9427    0.2092 H   0  0  0  0  0
   -0.2525   -0.3585   -2.0209 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1202033

>  <PubChem CID>
49859864

>  <Formula>
C30H35NO7

>  <Molecular Weight>
521.610000

>  <IUPAC Name>
(2S,3S)-N-(3,3-diphenylpropyl)-3,6,7-trimethoxy-1,2,3,4-tetrahydronaphthalen-2-amine;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1CC2=CC(=C(C=C2CC1NCCC(C3=CC=CC=C3)C4=CC=CC=C4)OC)OC.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CO[C@H]1CC2=CC(=C(C=C2C[C@@H]1NCCC(C3=CC=CC=C3)C4=CC=CC=C4)OC)OC.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C28H33NO3.C2H2O4/c1-30-26-17-23-19-28(32-3)27(31-2)18-22(23)16-25(26)29-15-14-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;3-1(4)2(5)6/h4-13,18-19,24-26,29H,14-17H2,1-3H3;(H,3,4)(H,5,6)/t25-,26-;/m0./s1

>  <InChI Key>
NVBJLZTUKDJVGX-CCQIZPNASA-N

