
 CHEMBL1807264

 49 50  0  0  0  0  0  0  0  0999 V2000
    0.0596    0.4235   -0.0432 C   0  0  0  0  0
    1.3789    0.5273   -0.4914 C   0  0  0  0  0
    1.6776    0.2912   -1.8318 C   0  0  0  0  0
    0.6694   -0.0514   -2.7289 C   0  0  0  0  0
   -0.6480   -0.1590   -2.2812 C   0  0  0  0  0
   -0.9646    0.0779   -0.9353 C   0  0  0  0  0
   -2.3984   -0.0119   -0.4677 C   0  0  0  0  0
   -3.1199    1.3430   -0.4643 C   0  0  0  0  0
   -3.2511    1.8821   -1.9020 C   0  0  0  0  0
   -3.8616    1.2678   -2.7757 O   0  0  0  0  0
   -2.6850    3.1228   -2.1033 N   0  0  0  0  0
   -2.7097    3.7890   -3.3881 C   0  0  0  0  0
   -1.5048    3.4101   -4.2420 C   0  0  0  0  0
   -1.5324    4.1299   -5.5831 C   0  0  0  0  0
   -0.3812    3.7891   -6.3445 O   0  0  0  0  0
   -4.4805    1.1932    0.0583 N   0  0  0  0  0
   -5.1444    2.2852    0.5837 C   0  0  0  0  0
   -4.6053    3.3770    0.7378 O   0  0  0  0  0
   -6.5908    2.0122    0.9535 C   0  0  0  0  0
   -7.6210    2.2841   -0.1217 C   0  0  0  0  0
   -8.9770    2.0867    0.1978 C   0  0  0  0  0
   -9.9787    2.3131   -0.7497 C   0  0  0  0  0
   -9.6353    2.7372   -2.0284 C   0  0  0  0  0
   -8.2988    2.9377   -2.3654 C   0  0  0  0  0
   -7.2963    2.7130   -1.4163 C   0  0  0  0  0
  -10.8656    3.0169   -3.1978 Cl  0  0  0  0  0
    3.3015    0.4289   -2.3833 Cl  0  0  0  0  0
   -0.1597    0.6104    1.0064 H   0  0  0  0  0
    2.1673    0.7912    0.2081 H   0  0  0  0  0
    0.8983   -0.2342   -3.7758 H   0  0  0  0  0
   -1.4286   -0.4213   -2.9943 H   0  0  0  0  0
   -2.4131   -0.4381    0.5444 H   0  0  0  0  0
   -2.9389   -0.7363   -1.0913 H   0  0  0  0  0
   -2.5766    2.0602    0.1616 H   0  0  0  0  0
   -2.3498    3.6400   -1.2981 H   0  0  0  0  0
   -2.7108    4.8665   -3.1885 H   0  0  0  0  0
   -3.6420    3.5384   -3.9061 H   0  0  0  0  0
   -1.4745    2.3268   -4.4092 H   0  0  0  0  0
   -0.5737    3.6494   -3.7121 H   0  0  0  0  0
   -1.5509    5.2169   -5.4539 H   0  0  0  0  0
   -2.4152    3.8394   -6.1607 H   0  0  0  0  0
    0.4005    4.0990   -5.8566 H   0  0  0  0  0
   -5.0575    0.4914   -0.3939 H   0  0  0  0  0
   -6.8177    2.6268    1.8330 H   0  0  0  0  0
   -6.6773    0.9638    1.2654 H   0  0  0  0  0
   -9.2625    1.7563    1.1950 H   0  0  0  0  0
  -11.0205    2.1571   -0.4818 H   0  0  0  0  0
   -8.0274    3.2698   -3.3644 H   0  0  0  0  0
   -6.2646    2.8858   -1.7163 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1807264

>  <PubChem CID>
56670126

>  <Formula>
C20H22Cl2N2O3

>  <Molecular Weight>
409.307000

>  <IUPAC Name>
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-hydroxypropyl)propanamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1CC(C(=O)NCCCO)NC(=O)CC2=CC=C(C=C2)Cl)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1C[C@H](C(=O)NCCCO)NC(=O)CC2=CC=C(C=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H22Cl2N2O3/c21-16-6-2-14(3-7-16)12-18(20(27)23-10-1-11-25)24-19(26)13-15-4-8-17(22)9-5-15/h2-9,18,25H,1,10-13H2,(H,23,27)(H,24,26)/t18-/m1/s1

>  <InChI Key>
FJSRYIOGYAKWJT-GOSISDBHSA-N

