
 CHEMBL595981

 67 69  0  0  0  0  0  0  0  0999 V2000
    7.6267    9.3126   -4.4040 C   0  0  0  0  0
    8.6485    8.2586   -4.0272 C   0  0  0  0  0
    8.1199    7.4092   -3.0031 O   0  0  0  0  0
    8.2744    7.8180   -1.7068 C   0  0  0  0  0
    8.7748    8.8891   -1.3947 O   0  0  0  0  0
    7.8479    6.7897   -0.7482 C   0  0  0  0  0
    8.1000    6.8941    0.6145 C   0  0  0  0  0
    7.6454    5.4880    1.4771 S   0  0  0  0  0
    7.1251    4.7127    0.0681 C   0  0  0  0  0
    7.1829    5.5368   -1.0459 C   0  0  0  0  0
    6.7063    5.0356   -2.3906 C   0  0  0  0  0
    6.2669    3.5626   -2.3442 C   0  0  0  0  0
    6.9995    2.8075   -1.3213 N   0  0  0  0  0
    6.7047    3.2669    0.0439 C   0  0  0  0  0
    8.2166    2.1515   -1.5020 C   0  0  0  0  0
    8.7708    1.5980   -0.5495 O   0  0  0  0  0
    8.8636    2.0681   -2.9152 C   0  0  0  0  0
   10.3917    2.3047   -2.7455 C   0  0  0  0  0
   11.2626    2.2149   -3.9843 C   0  0  0  0  0
   10.8487    2.6948   -5.2336 C   0  0  0  0  0
   11.6933    2.6008   -6.3441 C   0  0  0  0  0
   12.9627    2.0385   -6.2115 C   0  0  0  0  0
   13.3990    1.5772   -4.9762 C   0  0  0  0  0
   12.5558    1.6721   -3.8668 C   0  0  0  0  0
   13.9945    1.9205   -7.5847 Cl  0  0  0  0  0
    8.5274    0.7719   -3.5445 N   0  0  0  0  0
    9.2237   -0.4315   -3.0974 C   0  0  0  0  0
    7.6201    0.7513   -4.5898 C   0  0  0  0  0
    7.0429    1.7473   -5.0057 O   0  0  0  0  0
    7.4662   -0.4874   -5.1201 O   0  0  0  0  0
    6.5864   -0.7160   -6.2511 C   0  0  0  0  0
    6.8415   -2.1797   -6.6408 C   0  0  0  0  0
    5.1203   -0.5578   -5.8379 C   0  0  0  0  0
    6.9444    0.1742   -7.4481 C   0  0  0  0  0
    8.6693    7.9262    1.2787 N   0  0  0  0  0
    7.9270    9.8348   -5.3159 H   0  0  0  0  0
    7.5197   10.0503   -3.6015 H   0  0  0  0  0
    6.6425    8.8605   -4.5576 H   0  0  0  0  0
    9.6050    8.7028   -3.7274 H   0  0  0  0  0
    8.8478    7.6174   -4.8909 H   0  0  0  0  0
    5.8672    5.6558   -2.7419 H   0  0  0  0  0
    7.5156    5.1208   -3.1219 H   0  0  0  0  0
    5.1994    3.4959   -2.0897 H   0  0  0  0  0
    6.3689    3.1117   -3.3265 H   0  0  0  0  0
    7.2309    2.6773    0.7972 H   0  0  0  0  0
    5.6261    3.1765    0.2168 H   0  0  0  0  0
    8.4822    2.8859   -3.5294 H   0  0  0  0  0
   10.7846    1.5947   -2.0046 H   0  0  0  0  0
   10.5471    3.3012   -2.3085 H   0  0  0  0  0
    9.8672    3.1412   -5.3669 H   0  0  0  0  0
   11.3549    2.9680   -7.3105 H   0  0  0  0  0
   14.3887    1.1451   -4.8666 H   0  0  0  0  0
   12.9146    1.3108   -2.9043 H   0  0  0  0  0
   10.2316   -0.4299   -3.5174 H   0  0  0  0  0
    8.7225   -1.3440   -3.4265 H   0  0  0  0  0
    9.2787   -0.4506   -2.0077 H   0  0  0  0  0
    7.9082   -2.3506   -6.8260 H   0  0  0  0  0
    6.2823   -2.4664   -7.5372 H   0  0  0  0  0
    6.5573   -2.8565   -5.8259 H   0  0  0  0  0
    4.8771    0.4822   -5.5972 H   0  0  0  0  0
    4.9035   -1.1442   -4.9375 H   0  0  0  0  0
    4.4439   -0.8834   -6.6350 H   0  0  0  0  0
    6.6501    1.2154   -7.2884 H   0  0  0  0  0
    6.4387   -0.1605   -8.3595 H   0  0  0  0  0
    8.0261    0.1730   -7.6242 H   0  0  0  0  0
    9.0149    7.7940    2.2207 H   0  0  0  0  0
    9.0999    8.6898    0.7591 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
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 28 29  2  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
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 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL595981

>  <PubChem CID>
46227373

>  <Formula>
C25H32ClN3O5S

>  <Molecular Weight>
522.057000

>  <IUPAC Name>
ethyl 2-amino-6-[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)C(CC3=CC=C(C=C3)Cl)N(C)C(=O)OC(C)(C)C)N

>  <Isomeric SMILES>
CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)N(C)C(=O)OC(C)(C)C)N

>  <InChI Std. ID>
InChI=1S/C25H32ClN3O5S/c1-6-33-23(31)20-17-11-12-29(14-19(17)35-21(20)27)22(30)18(13-15-7-9-16(26)10-8-15)28(5)24(32)34-25(2,3)4/h7-10,18H,6,11-14,27H2,1-5H3/t18-/m1/s1

>  <InChI Key>
AHYKJBMMFFRXTG-GOSISDBHSA-N

