
 CHEMBL297335

 69 73  0  0  0  0  0  0  0  0999 V2000
    1.3491   -0.6418    1.1490 C   0  0  0  0  0
    0.4883   -0.6561   -0.1252 C   0  0  0  0  0
   -0.2612   -1.8736   -0.2317 O   0  0  0  0  0
   -1.0813   -2.0747    0.9254 C   0  0  0  0  0
   -0.2515   -2.0514    2.2241 C   0  0  0  0  0
    0.5717   -0.8276    2.3977 N   0  0  0  0  0
   -0.2644    0.3268    2.7587 C   0  0  0  0  0
    0.4839    1.6501    2.9841 C   0  0  0  0  0
    1.5179    1.5891    4.1097 C   0  0  0  0  0
    2.2538    2.8490    4.2386 N   0  0  0  0  0
    1.6616    3.9996    4.9061 C   0  0  0  0  0
    2.5269    5.4251    4.1664 S   0  0  0  0  0
    4.0265    4.4503    3.8370 C   0  0  0  0  0
    3.4971    3.0321    3.6364 C   0  0  0  0  0
    4.1163    2.1446    3.0652 O   0  0  0  0  0
    4.7513    5.0063    2.6292 C   0  0  0  0  0
    6.1712    4.5006    2.5434 C   0  0  0  0  0
    6.5302    3.7326    1.6596 O   0  0  0  0  0
    7.0399    4.9956    3.4903 N   0  0  0  0  0
    8.4419    4.6446    3.4089 C   0  0  0  0  0
    9.2993    5.4743    4.3340 C   0  0  0  0  0
    9.8438    6.6651    3.8145 C   0  0  0  0  0
   10.6832    7.4627    4.5829 C   0  0  0  0  0
   10.9876    7.0878    5.8872 C   0  0  0  0  0
   10.4478    5.9205    6.4455 C   0  0  0  0  0
   10.7723    5.5641    7.7647 C   0  0  0  0  0
   10.2501    4.4101    8.3453 C   0  0  0  0  0
    9.3912    3.6014    7.6147 C   0  0  0  0  0
    9.0593    3.9411    6.3004 C   0  0  0  0  0
    9.5817    5.0984    5.6774 C   0  0  0  0  0
    1.8491    4.0163    6.4177 C   0  0  0  0  0
    1.1718    4.9556    7.2257 C   0  0  0  0  0
    1.4391    5.0577    8.5945 C   0  0  0  0  0
    2.3621    4.2047    9.1855 C   0  0  0  0  0
    3.0119    3.2384    8.4252 C   0  0  0  0  0
    2.7605    3.1479    7.0543 C   0  0  0  0  0
    2.7053    4.3427   10.8648 Cl  0  0  0  0  0
   -0.0212    6.0316    6.5825 Cl  0  0  0  0  0
    2.0650   -1.4725    1.0871 H   0  0  0  0  0
    1.9597    0.2651    1.1880 H   0  0  0  0  0
    1.1346   -0.5924   -1.0066 H   0  0  0  0  0
   -0.1995    0.1963   -0.1614 H   0  0  0  0  0
   -1.8751   -1.3196    0.9370 H   0  0  0  0  0
   -1.5649   -3.0510    0.8165 H   0  0  0  0  0
   -0.9046   -2.2031    3.0914 H   0  0  0  0  0
    0.4352   -2.9082    2.2075 H   0  0  0  0  0
   -0.7918    0.0882    3.6919 H   0  0  0  0  0
   -1.0409    0.5071    2.0067 H   0  0  0  0  0
   -0.2630    2.4160    3.2273 H   0  0  0  0  0
    0.9547    1.9896    2.0545 H   0  0  0  0  0
    2.2377    0.7874    3.9138 H   0  0  0  0  0
    1.0359    1.3710    5.0691 H   0  0  0  0  0
    0.5998    4.0376    4.6462 H   0  0  0  0  0
    4.6514    4.4572    4.7376 H   0  0  0  0  0
    4.8100    6.1012    2.6602 H   0  0  0  0  0
    4.2397    4.7375    1.6939 H   0  0  0  0  0
    6.7686    5.7634    4.0941 H   0  0  0  0  0
    8.7749    4.7867    2.3723 H   0  0  0  0  0
    8.5502    3.5718    3.6008 H   0  0  0  0  0
    9.6269    6.9645    2.7903 H   0  0  0  0  0
   11.1099    8.3700    4.1630 H   0  0  0  0  0
   11.6564    7.7186    6.4692 H   0  0  0  0  0
   11.4436    6.1858    8.3532 H   0  0  0  0  0
   10.5163    4.1462    9.3655 H   0  0  0  0  0
    8.9807    2.6996    8.0624 H   0  0  0  0  0
    8.3820    3.2778    5.7673 H   0  0  0  0  0
    0.9314    5.8091    9.1963 H   0  0  0  0  0
    3.7260    2.5612    8.8878 H   0  0  0  0  0
    3.3031    2.3902    6.4895 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
  9 52  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 54  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  2  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 23 24  2  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 29 66  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL297335

>  <PubChem CID>
44288779

>  <Formula>
C29H31Cl2N3O3S

>  <Molecular Weight>
572.545000

>  <IUPAC Name>
2-[(2R,5R)-2-(2,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(naphthalen-1-ylmethyl)acetamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COCCN1CCCN2C(SC(C2=O)CC(=O)NCC3=CC=CC4=CC=CC=C43)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
C1COCCN1CCCN2[C@H](S[C@@H](C2=O)CC(=O)NCC3=CC=CC4=CC=CC=C43)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C29H31Cl2N3O3S/c30-22-9-10-24(25(31)17-22)29-34(12-4-11-33-13-15-37-16-14-33)28(36)26(38-29)18-27(35)32-19-21-7-3-6-20-5-1-2-8-23(20)21/h1-3,5-10,17,26,29H,4,11-16,18-19H2,(H,32,35)/t26-,29-/m1/s1

>  <InChI Key>
CVMYBVZPBADLDU-GGXMVOPNSA-N

