
 CHEMBL119990

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.8415    2.1841   -0.3779 C   0  0  0  0  0
    2.2879    2.6030   -0.1009 C   0  0  0  0  0
    2.3560    3.3304    1.2423 C   0  0  0  0  0
    2.5526    2.6111    2.4353 C   0  0  0  0  0
    2.6713    3.2728    3.6565 C   0  0  0  0  0
    2.5714    4.6592    3.7087 C   0  0  0  0  0
    2.3376    5.3864    2.5412 C   0  0  0  0  0
    2.2102    4.7299    1.3125 C   0  0  0  0  0
    1.9993    5.3927    0.1308 O   0  0  0  0  0
    1.1827    6.5562    0.2262 C   0  0  0  0  0
    3.2450    1.3980   -0.2045 C   0  0  0  0  0
    2.8274    0.2477   -0.3523 O   0  0  0  0  0
    4.6026    1.6515   -0.1427 N   0  0  0  0  0
    5.2388    2.9354    0.1002 C   0  0  0  0  0
    6.7024    2.6887   -0.2473 C   0  0  0  0  0
    6.8992    1.2608    0.2722 C   0  0  0  0  0
    5.5881    0.5753   -0.1267 C   0  0  0  0  0
    8.3237    0.5062   -0.5433 S   0  0  0  0  0
    8.5983   -0.8019    0.1374 O   0  0  0  0  0
    9.5037    1.7190    0.1073 C   0  0  0  0  0
    9.1705    3.1583   -0.3042 C   0  0  0  0  0
    7.7870    3.7430    0.1862 C   0  0  0  0  0
    7.7461    4.0328    1.7222 C   0  0  0  0  0
    8.8090    3.7485    2.5980 C   0  0  0  0  0
    8.7345    4.0258    3.9697 C   0  0  0  0  0
    7.6016    4.6266    4.5042 C   0  0  0  0  0
    6.5605    4.9809    3.6597 C   0  0  0  0  0
    6.6425    4.7077    2.2904 C   0  0  0  0  0
    7.6273    5.0888   -0.6113 C   0  0  0  0  0
    8.2176    6.2771   -0.1289 C   0  0  0  0  0
    8.0806    7.4923   -0.8081 C   0  0  0  0  0
    7.3769    7.5495   -2.0039 C   0  0  0  0  0
    6.8191    6.3906   -2.5255 C   0  0  0  0  0
    6.9468    5.1759   -1.8423 C   0  0  0  0  0
    0.7587    1.6984   -1.3554 H   0  0  0  0  0
    0.1705    3.0515   -0.3783 H   0  0  0  0  0
    0.4750    1.4793    0.3757 H   0  0  0  0  0
    2.5898    3.2813   -0.9103 H   0  0  0  0  0
    2.6369    1.5253    2.4202 H   0  0  0  0  0
    2.8508    2.7035    4.5657 H   0  0  0  0  0
    2.6754    5.1753    4.6599 H   0  0  0  0  0
    2.2781    6.4678    2.6132 H   0  0  0  0  0
    0.2855    6.3733    0.8282 H   0  0  0  0  0
    0.8577    6.8198   -0.7851 H   0  0  0  0  0
    1.7545    7.4014    0.6215 H   0  0  0  0  0
    4.7775    3.7278   -0.4932 H   0  0  0  0  0
    5.0896    3.1257    1.1609 H   0  0  0  0  0
    6.7511    2.5959   -1.3430 H   0  0  0  0  0
    7.0297    1.2328    1.3603 H   0  0  0  0  0
    5.6122    0.1362   -1.1305 H   0  0  0  0  0
    5.2921   -0.2024    0.5854 H   0  0  0  0  0
    9.5478    1.5737    1.1883 H   0  0  0  0  0
   10.4869    1.4463   -0.2921 H   0  0  0  0  0
    9.1984    3.1939   -1.4031 H   0  0  0  0  0
    9.9903    3.8130    0.0228 H   0  0  0  0  0
    9.7496    3.3337    2.2533 H   0  0  0  0  0
    9.5728    3.7814    4.6176 H   0  0  0  0  0
    7.5448    4.8407    5.5677 H   0  0  0  0  0
    5.6836    5.4846    4.0582 H   0  0  0  0  0
    5.8262    5.0664    1.6652 H   0  0  0  0  0
    8.7853    6.2791    0.7997 H   0  0  0  0  0
    8.5257    8.3929   -0.3970 H   0  0  0  0  0
    7.2704    8.4919   -2.5326 H   0  0  0  0  0
    6.2800    6.4233   -3.4712 H   0  0  0  0  0
    6.4953    4.3129   -2.3212 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 11  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
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 15 22  1  0  0  0
 15 16  1  0  0  0
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 16 18  1  0  0  0
 16 49  1  0  0  0
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 18 20  1  0  0  0
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 22 29  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
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 28 60  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL119990

>  <PubChem CID>
44346420

>  <Formula>
C29H31NO3S

>  <Molecular Weight>
473.631000

>  <IUPAC Name>
(2S)-1-[(4aR)-1-oxo-4,4-diphenyl-2,3,4a,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-(2-methoxyphenyl)propan-1-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC=C1OC)C(=O)N2CC3C(C2)S(=O)CCC3(C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1OC)C(=O)N2C[C@@H]3C(C2)S(=O)CCC3(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H31NO3S/c1-21(24-15-9-10-16-26(24)33-2)28(31)30-19-25-27(20-30)34(32)18-17-29(25,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,25,27H,17-20H2,1-2H3/t21-,25+,27?,34?/m0/s1

>  <InChI Key>
CPXJDCBDUXOLGC-SJMRASGKSA-N

