
 CHEMBL42226

 70 73  0  0  0  0  0  0  0  0999 V2000
    5.8032   10.5956    3.8285 C   0  0  0  0  0
    7.1831   10.8184    3.1825 C   0  0  0  0  0
    7.6085   12.1804    3.3057 O   0  0  0  0  0
    7.6346   12.5789    4.6809 C   0  0  0  0  0
    6.2557   12.3998    5.3384 C   0  0  0  0  0
    5.7093   11.0240    5.2433 N   0  0  0  0  0
    6.3774   10.1089    6.1817 C   0  0  0  0  0
    5.6347    8.7787    6.3988 C   0  0  0  0  0
    4.2069    8.9774    6.9069 C   0  0  0  0  0
    3.5444    7.7157    7.1958 N   0  0  0  0  0
    3.4623    7.1788    8.4641 C   0  0  0  0  0
    3.9961    7.6793    9.4516 O   0  0  0  0  0
    2.6454    5.8800    8.5474 C   0  0  0  0  0
    3.4364    4.7910    9.1046 N   0  0  0  0  0
    3.5870    4.6399   10.5293 C   0  0  0  0  0
    4.9156    3.4472   10.8227 S   0  0  0  0  0
    5.2538    3.1815    9.0481 C   0  0  0  0  0
    4.3750    4.1757    8.2992 C   0  0  0  0  0
    4.4898    4.4368    7.1051 O   0  0  0  0  0
    6.7238    3.4533    8.7566 C   0  0  0  0  0
    7.0748    3.0375    7.3427 C   0  0  0  0  0
    6.5755    2.0636    6.7905 O   0  0  0  0  0
    8.0349    3.8365    6.7653 N   0  0  0  0  0
    8.4576    3.6610    5.3970 C   0  0  0  0  0
    9.8224    3.0316    5.3281 C   0  0  0  0  0
    9.9520    1.6348    5.3177 C   0  0  0  0  0
   11.2154    1.0491    5.2542 C   0  0  0  0  0
   12.3607    1.8419    5.2129 C   0  0  0  0  0
   12.2428    3.2314    5.2400 C   0  0  0  0  0
   10.9799    3.8242    5.3005 C   0  0  0  0  0
   11.3636   -0.6648    5.2234 Cl  0  0  0  0  0
    2.3013    4.2944   11.2634 C   0  0  0  0  0
    1.5037    3.1630   10.9991 C   0  0  0  0  0
    0.3340    2.9183   11.7307 C   0  0  0  0  0
   -0.0633    3.8041   12.7252 C   0  0  0  0  0
    0.6965    4.9341   13.0024 C   0  0  0  0  0
    1.8691    5.1744   12.2808 C   0  0  0  0  0
   -1.5075    3.5052   13.6114 Cl  0  0  0  0  0
    1.8784    2.0170    9.7603 Cl  0  0  0  0  0
    5.0680   11.1874    3.2669 H   0  0  0  0  0
    5.4976    9.5516    3.7077 H   0  0  0  0  0
    7.1277   10.5907    2.1129 H   0  0  0  0  0
    7.9458   10.1634    3.6179 H   0  0  0  0  0
    8.4117   12.0123    5.2063 H   0  0  0  0  0
    7.9218   13.6352    4.7101 H   0  0  0  0  0
    6.2899   12.7316    6.3827 H   0  0  0  0  0
    5.5450   13.0667    4.8326 H   0  0  0  0  0
    6.4451   10.5944    7.1643 H   0  0  0  0  0
    7.4079    9.8979    5.8736 H   0  0  0  0  0
    6.1991    8.1849    7.1293 H   0  0  0  0  0
    5.6239    8.1859    5.4767 H   0  0  0  0  0
    3.5958    9.4757    6.1474 H   0  0  0  0  0
    4.2043    9.5988    7.8088 H   0  0  0  0  0
    3.2944    7.1267    6.4087 H   0  0  0  0  0
    2.2953    5.5867    7.5524 H   0  0  0  0  0
    1.7619    6.0599    9.1680 H   0  0  0  0  0
    3.9765    5.5898   10.9119 H   0  0  0  0  0
    4.9487    2.1659    8.7792 H   0  0  0  0  0
    7.3740    2.8729    9.4225 H   0  0  0  0  0
    6.9548    4.5171    8.8947 H   0  0  0  0  0
    8.5162    4.5257    7.3254 H   0  0  0  0  0
    8.4775    4.6552    4.9364 H   0  0  0  0  0
    7.7294    3.0650    4.8356 H   0  0  0  0  0
    9.0622    1.0083    5.3584 H   0  0  0  0  0
   13.3447    1.3840    5.1615 H   0  0  0  0  0
   13.1351    3.8519    5.2119 H   0  0  0  0  0
   10.9045    4.9094    5.3196 H   0  0  0  0  0
   -0.2676    2.0368   11.5202 H   0  0  0  0  0
    0.3842    5.6313   13.7758 H   0  0  0  0  0
    2.4474    6.0672   12.5198 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 13 56  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 58  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 27 28  2  0  0  0
 27 31  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
 30 67  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 39  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 69  1  0  0  0
 37 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42226

>  <PubChem CID>
44288964

>  <Formula>
C27H31Cl3N4O4S

>  <Molecular Weight>
613.979000

>  <IUPAC Name>
N-[(3-chlorophenyl)methyl]-2-[(2R,5R)-2-(2,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1CCCNC(=O)CN2C(SC(C2=O)CC(=O)NCC3=CC(=CC=C3)Cl)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1COCCN1CCCNC(=O)CN2[C@H](S[C@@H](C2=O)CC(=O)NCC3=CC(=CC=C3)Cl)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C27H31Cl3N4O4S/c28-19-4-1-3-18(13-19)16-32-24(35)15-23-26(37)34(27(39-23)21-6-5-20(29)14-22(21)30)17-25(36)31-7-2-8-33-9-11-38-12-10-33/h1,3-6,13-14,23,27H,2,7-12,15-17H2,(H,31,36)(H,32,35)/t23-,27-/m1/s1

>  <InChI Key>
BHYCCHRGZDUBFA-YIXXDRMTSA-N

