
 CHEMBL246929

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.4954    4.5565   -2.6360 C   0  0  0  0  0
    2.4969    4.2181   -1.1439 C   0  0  0  0  0
    1.2527    3.5127   -0.6300 C   0  0  0  0  0
    0.5037    2.6553   -1.4588 C   0  0  0  0  0
   -0.6145    1.9706   -0.9735 C   0  0  0  0  0
   -1.0043    2.1191    0.3528 C   0  0  0  0  0
   -0.2718    2.9490    1.1967 C   0  0  0  0  0
    0.8497    3.6344    0.7150 C   0  0  0  0  0
    1.7143    4.6071    1.8551 Cl  0  0  0  0  0
    3.5926    3.3180   -0.8967 O   0  0  0  0  0
    4.7207    3.8638   -0.3787 C   0  0  0  0  0
    4.8852    5.0537   -0.1613 O   0  0  0  0  0
    5.6110    2.8523   -0.1539 N   0  0  0  0  0
    6.8606    2.9925    0.4247 C   0  0  0  0  0
    7.4681    4.1450    0.8557 C   0  0  0  0  0
    8.7029    3.8622    1.3296 O   0  0  0  0  0
    8.9379    2.5066    1.2278 N   0  0  0  0  0
    7.8237    1.9694    0.7016 C   0  0  0  0  0
    7.7269    0.5289    0.4700 C   0  0  0  0  0
    6.5417   -0.1697    0.7340 C   0  0  0  0  0
    6.4538   -1.5414    0.4785 C   0  0  0  0  0
    7.5531   -2.2447   -0.0331 C   0  0  0  0  0
    8.7462   -1.5501   -0.2727 C   0  0  0  0  0
    8.8326   -0.1782   -0.0203 C   0  0  0  0  0
    7.4640   -3.7263   -0.3013 C   0  0  0  0  0
    6.3749   -4.0960   -1.7146 S   0  0  0  0  0
    6.5084   -5.9161   -1.7280 C   0  0  0  0  0
    7.8643   -6.3761   -2.2435 C   0  0  0  0  0
    7.9104   -7.8739   -2.3245 C   0  0  0  0  0
    7.2140   -8.6645   -1.7097 O   0  0  0  0  0
    8.8841   -8.3063   -3.1463 O   0  0  0  0  0
    3.3912    5.1354   -2.8884 H   0  0  0  0  0
    1.6155    5.1449   -2.9145 H   0  0  0  0  0
    2.5357    3.6575   -3.2606 H   0  0  0  0  0
    2.6097    5.1701   -0.6137 H   0  0  0  0  0
    0.7857    2.4926   -2.4963 H   0  0  0  0  0
   -1.1758    1.3130   -1.6334 H   0  0  0  0  0
   -1.8703    1.5831    0.7324 H   0  0  0  0  0
   -0.5731    3.0530    2.2364 H   0  0  0  0  0
    5.3058    1.9337   -0.4463 H   0  0  0  0  0
    7.1872    5.1876    0.8852 H   0  0  0  0  0
    5.6780    0.3334    1.1615 H   0  0  0  0  0
    5.5192   -2.0616    0.6813 H   0  0  0  0  0
    9.6218   -2.0690   -0.6573 H   0  0  0  0  0
    9.7723    0.3372   -0.2131 H   0  0  0  0  0
    7.0912   -4.2334    0.5953 H   0  0  0  0  0
    8.4638   -4.1186   -0.5099 H   0  0  0  0  0
    5.7136   -6.2975   -2.3794 H   0  0  0  0  0
    6.3049   -6.3013   -0.7228 H   0  0  0  0  0
    8.6771   -6.0625   -1.5816 H   0  0  0  0  0
    8.0410   -5.9699   -3.2461 H   0  0  0  0  0
    8.8312   -9.2841   -3.0988 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246929

>  <PubChem CID>
11374611

>  <Formula>
C22H21ClN2O5S

>  <Molecular Weight>
460.929000

>  <IUPAC Name>
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]propanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=CC=C1Cl)OC(=O)NC2=CON=C2C3=CC=C(C=C3)CSCCC(=O)O

>  <Isomeric SMILES>
CC(C1=CC=CC=C1Cl)OC(=O)NC2=CON=C2C3=CC=C(C=C3)CSCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21ClN2O5S/c1-14(17-4-2-3-5-18(17)23)30-22(28)24-19-12-29-25-21(19)16-8-6-15(7-9-16)13-31-11-10-20(26)27/h2-9,12,14H,10-11,13H2,1H3,(H,24,28)(H,26,27)

>  <InChI Key>
SDOSDDJQFQQVLN-UHFFFAOYSA-N

