
 CHEMBL290845

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.6796   11.4392    3.0329 C   0  0  0  0  0
    7.2182   10.7065    1.8462 N   0  0  0  0  0
    6.5918   11.6491    0.9126 C   0  0  0  0  0
    8.3501   10.0329    1.1642 C   0  0  0  0  0
    9.0125    8.9879    2.0656 C   0  0  0  0  0
    9.9566    9.2617    2.8056 O   0  0  0  0  0
    8.4727    7.7212    1.9843 N   0  0  0  0  0
    8.8910    6.6864    2.9086 C   0  0  0  0  0
    8.6737    5.2677    2.3741 C   0  0  0  0  0
    9.3345    5.0054    1.0935 N   0  0  0  0  0
   10.7823    4.8291    1.0329 C   0  0  0  0  0
   11.2339    5.1410   -0.6996 S   0  0  0  0  0
    9.5376    4.9473   -1.3099 C   0  0  0  0  0
    8.6643    5.2453   -0.1041 C   0  0  0  0  0
    7.4890    5.5895   -0.1752 O   0  0  0  0  0
    9.2563    5.8399   -2.5116 C   0  0  0  0  0
    9.9009    5.4030   -3.8239 C   0  0  0  0  0
    9.5065    5.8483   -4.8976 O   0  0  0  0  0
   10.9413    4.5132   -3.7261 N   0  0  0  0  0
   11.6510    4.0007   -4.8808 C   0  0  0  0  0
   12.1270    2.5659   -4.7104 C   0  0  0  0  0
   11.6107    1.7605   -3.6750 C   0  0  0  0  0
   12.0176    0.4396   -3.5145 C   0  0  0  0  0
   12.9349   -0.1135   -4.3993 C   0  0  0  0  0
   13.4540    0.6414   -5.4586 C   0  0  0  0  0
   14.3601    0.0502   -6.3539 C   0  0  0  0  0
   14.8853    0.7702   -7.4242 C   0  0  0  0  0
   14.5105    2.0932   -7.6106 C   0  0  0  0  0
   13.6097    2.6963   -6.7279 C   0  0  0  0  0
   13.0568    1.9948   -5.6305 C   0  0  0  0  0
   11.2949    3.4682    1.4846 C   0  0  0  0  0
   12.6760    3.2290    1.6667 C   0  0  0  0  0
   13.1541    1.9696    2.0445 C   0  0  0  0  0
   12.2585    0.9345    2.2857 C   0  0  0  0  0
   10.8926    1.1423    2.1359 C   0  0  0  0  0
   10.4162    2.3901    1.7222 C   0  0  0  0  0
   12.8436   -0.6052    2.7777 Cl  0  0  0  0  0
   13.8671    4.4683    1.4580 Cl  0  0  0  0  0
    8.0147   10.7512    3.8158 H   0  0  0  0  0
    6.8570   12.0146    3.4737 H   0  0  0  0  0
    8.4950   12.1348    2.8021 H   0  0  0  0  0
    5.7400   12.1508    1.3845 H   0  0  0  0  0
    6.1997   11.1211    0.0372 H   0  0  0  0  0
    7.2940   12.4181    0.5671 H   0  0  0  0  0
    9.1198   10.7447    0.8427 H   0  0  0  0  0
    7.9886    9.5190    0.2647 H   0  0  0  0  0
    7.5714    7.6251    1.5236 H   0  0  0  0  0
    8.3159    6.8245    3.8307 H   0  0  0  0  0
    9.9468    6.8323    3.1593 H   0  0  0  0  0
    7.5980    5.0939    2.2477 H   0  0  0  0  0
    9.0334    4.5394    3.1083 H   0  0  0  0  0
   11.2310    5.6144    1.6504 H   0  0  0  0  0
    9.3775    3.8932   -1.5666 H   0  0  0  0  0
    9.5392    6.8828   -2.3147 H   0  0  0  0  0
    8.1767    5.8381   -2.7026 H   0  0  0  0  0
   11.4493    4.4758   -2.8493 H   0  0  0  0  0
   12.5147    4.6649   -5.0038 H   0  0  0  0  0
   11.0161    4.0711   -5.7702 H   0  0  0  0  0
   10.8707    2.1494   -2.9807 H   0  0  0  0  0
   11.6113   -0.1623   -2.7060 H   0  0  0  0  0
   13.2339   -1.1505   -4.2621 H   0  0  0  0  0
   14.6617   -0.9877   -6.2263 H   0  0  0  0  0
   15.5804    0.2958   -8.1110 H   0  0  0  0  0
   14.9139    2.6607   -8.4456 H   0  0  0  0  0
   13.3413    3.7319   -6.9217 H   0  0  0  0  0
   14.2234    1.8004    2.1571 H   0  0  0  0  0
   10.1916    0.3363    2.3385 H   0  0  0  0  0
    9.3404    2.5063    1.5995 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  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 52  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 53  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  2  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  2  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  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 66  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL290845

>  <PubChem CID>
44288962

>  <Formula>
C28H30Cl2N4O3S

>  <Molecular Weight>
573.533000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)CC(=O)NCCN1C(SC(C1=O)CC(=O)NCC2=CC=CC3=CC=CC=C32)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CN(C)CC(=O)NCCN1[C@H](S[C@@H](C1=O)CC(=O)NCC2=CC=CC3=CC=CC=C32)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C28H30Cl2N4O3S/c1-33(2)17-26(36)31-12-13-34-27(37)24(38-28(34)22-11-10-20(29)14-23(22)30)15-25(35)32-16-19-8-5-7-18-6-3-4-9-21(18)19/h3-11,14,24,28H,12-13,15-17H2,1-2H3,(H,31,36)(H,32,35)/t24-,28-/m1/s1

>  <InChI Key>
BKRWVQBKJVTPBW-UFHPHHKVSA-N

