
 CHEMBL258704

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.6648   -1.7192   -4.4055 C   0  0  0  0  0
    1.2630   -1.9324   -2.9683 C   0  0  0  0  0
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   11.3557   -0.0649   -6.4528 C   0  0  0  0  0
   10.1442    0.0098   -5.7451 C   0  0  0  0  0
    9.4315   -1.1433   -4.6820 S   0  0  0  0  0
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    1.9268   -4.4466   -0.3691 O   0  0  0  0  0
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    2.5414   -2.3206   -4.6702 H   0  0  0  0  0
    2.5192   -3.6796   -2.8344 H   0  0  0  0  0
    0.1421   -2.9049    0.6280 H   0  0  0  0  0
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   -0.0008    0.2024   -3.9986 H   0  0  0  0  0
    0.4582    1.3874   -1.2022 H   0  0  0  0  0
    3.2407    2.7965    0.1797 H   0  0  0  0  0
    1.5858    2.8652   -0.4195 H   0  0  0  0  0
    1.4823    5.3241   -0.1929 H   0  0  0  0  0
    1.9022    7.4868   -1.3055 H   0  0  0  0  0
    3.5659    7.6490   -3.1359 H   0  0  0  0  0
    4.8448    5.6567   -3.8367 H   0  0  0  0  0
    4.4214    2.9310   -3.9276 H   0  0  0  0  0
    5.7473    3.3546   -2.8438 H   0  0  0  0  0
    4.9438    1.9948   -1.0699 H   0  0  0  0  0
    6.6509    1.5169   -3.3524 H   0  0  0  0  0
    6.2171   -1.1357   -4.2201 H   0  0  0  0  0
    7.2409   -1.1501   -2.7618 H   0  0  0  0  0
    9.0240    3.0464   -6.7812 H   0  0  0  0  0
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   12.6292    0.9597   -7.8560 H   0  0  0  0  0
   12.0027   -0.9323   -6.3646 H   0  0  0  0  0
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   -1.4730   -1.2646    0.6713 H   0  0  0  0  0
    2.6650   -4.7869   -0.9010 H   0  0  0  0  0
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  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
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 36 65  1  0  0  0
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 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL258704

>  <PubChem CID>
44451667

>  <Formula>
C29H30N4O3S

>  <Molecular Weight>
514.644000

>  <IUPAC Name>
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NCC4=NC5=CC=CC=C5S4)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC4=NC5=CC=CC=C5S4)N)C)O

>  <InChI Std. ID>
InChI=1S/C29H30N4O3S/c1-17-11-21(34)12-18(2)22(17)14-23(30)29(36)33-16-20-8-4-3-7-19(20)13-25(33)28(35)31-15-27-32-24-9-5-6-10-26(24)37-27/h3-12,23,25,34H,13-16,30H2,1-2H3,(H,31,35)/t23-,25-/m0/s1

>  <InChI Key>
AWMRTINMSUQIBM-ZCYQVOJMSA-N

