
 CHEMBL246928

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.9297    0.0673    3.3811 C   0  0  0  0  0
    3.2764    0.5245    2.0719 C   0  0  0  0  0
    1.7616    0.6659    2.1355 C   0  0  0  0  0
    1.1051    0.9754    3.3428 C   0  0  0  0  0
   -0.2884    1.0687    3.4105 C   0  0  0  0  0
   -1.0581    0.8703    2.2702 C   0  0  0  0  0
   -0.4321    0.5988    1.0566 C   0  0  0  0  0
    0.9639    0.5075    0.9850 C   0  0  0  0  0
    1.6467    0.2033   -0.5755 Cl  0  0  0  0  0
    3.8134    1.8073    1.6952 O   0  0  0  0  0
    5.0069    1.7666    1.0514 C   0  0  0  0  0
    5.6381    0.7447    0.8215 O   0  0  0  0  0
    5.3717    3.0378    0.7057 N   0  0  0  0  0
    6.5229    3.3617    0.0059 C   0  0  0  0  0
    6.8876    4.6203   -0.4344 C   0  0  0  0  0
    8.1016    4.5316   -1.0577 O   0  0  0  0  0
    8.5471    3.2232   -1.0440 N   0  0  0  0  0
    7.5931    2.5368   -0.4122 C   0  0  0  0  0
    6.3067    5.9581   -0.4017 C   0  0  0  0  0
    7.1336    7.0902   -0.3625 C   0  0  0  0  0
    6.5890    8.3751   -0.2992 C   0  0  0  0  0
    5.2010    8.5585   -0.2742 C   0  0  0  0  0
    4.3703    7.4337   -0.3259 C   0  0  0  0  0
    4.9184    6.1495   -0.4031 C   0  0  0  0  0
    4.6167    9.9433   -0.1732 C   0  0  0  0  0
    4.5589   10.5089    1.5572 S   0  0  0  0  0
    3.7825   12.1426    1.3184 C   0  0  0  0  0
    4.7086   13.1189    0.6074 C   0  0  0  0  0
    4.0538   14.4638    0.4853 C   0  0  0  0  0
    2.8641   14.7135    0.5703 O   0  0  0  0  0
    4.9435   15.4336    0.1995 O   0  0  0  0  0
    4.9981   -0.1220    3.2330 H   0  0  0  0  0
    3.4726   -0.8547    3.7544 H   0  0  0  0  0
    3.8685    0.8381    4.1569 H   0  0  0  0  0
    3.5170   -0.2359    1.3186 H   0  0  0  0  0
    1.6664    1.1471    4.2581 H   0  0  0  0  0
   -0.7708    1.2949    4.3588 H   0  0  0  0  0
   -2.1419    0.9347    2.3237 H   0  0  0  0  0
   -1.0382    0.4582    0.1646 H   0  0  0  0  0
    4.7381    3.7716    0.9850 H   0  0  0  0  0
    7.7303    1.4733   -0.2751 H   0  0  0  0  0
    8.2173    6.9838   -0.3691 H   0  0  0  0  0
    7.2583    9.2322   -0.2565 H   0  0  0  0  0
    3.2884    7.5492   -0.3076 H   0  0  0  0  0
    4.2364    5.3079   -0.4842 H   0  0  0  0  0
    3.6048    9.9569   -0.5927 H   0  0  0  0  0
    5.2282   10.6253   -0.7719 H   0  0  0  0  0
    3.5280   12.5293    2.3119 H   0  0  0  0  0
    2.8385   12.0136    0.7781 H   0  0  0  0  0
    4.9460   12.7848   -0.4069 H   0  0  0  0  0
    5.6388   13.2353    1.1752 H   0  0  0  0  0
    4.4036   16.2479    0.1185 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 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 41  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>
CHEMBL246928

>  <PubChem CID>
44441080

>  <Formula>
C22H21ClN2O5S

>  <Molecular Weight>
460.929000

>  <IUPAC Name>
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-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=C(ON=C2)C3=CC=C(C=C3)CSCCC(=O)O

>  <Isomeric SMILES>
CC(C1=CC=CC=C1Cl)OC(=O)NC2=C(ON=C2)C3=CC=C(C=C3)CSCCC(=O)O

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

>  <InChI Key>
BZXVIJFDXYBSIG-UHFFFAOYSA-N

