
 D09JXR

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8754   -0.7815    6.0001 C   0  0  0  0  0
    1.9438    0.0803    5.2261 C   0  0  0  0  0
    3.1444   -0.5347    4.5258 C   0  0  0  0  0
    2.9389   -1.4916    3.4459 N   0  0  0  0  0
    3.1680   -2.8659    3.6425 C   0  0  0  0  0
    2.6508   -3.8600    2.9532 N   0  0  0  0  0
    3.0099   -5.0925    3.4768 C   0  0  0  0  0
    3.7994   -5.0084    4.6044 C   0  0  0  0  0
    4.2440   -3.3796    4.8851 S   0  0  0  0  0
    2.4824   -6.3251    2.8887 C   0  0  0  0  0
    3.1633   -7.5573    2.8513 C   0  0  0  0  0
    2.5668   -8.6815    2.2596 C   0  0  0  0  0
    1.3031   -8.5921    1.6784 C   0  0  0  0  0
    0.6320   -7.3749    1.6857 C   0  0  0  0  0
    1.2096   -6.2542    2.2840 C   0  0  0  0  0
   -0.9166   -7.2557    0.9458 Cl  0  0  0  0  0
    4.7736   -7.7924    3.4429 Cl  0  0  0  0  0
    2.4489   -1.1213    2.1746 C   0  0  0  0  0
    2.2756   -1.9022    1.2334 O   0  0  0  0  0
    2.1904    0.3798    1.9142 C   0  0  0  0  0
    3.4772    1.1357    1.5120 C   0  0  0  0  0
    4.1281    0.6754    0.2279 C   0  0  0  0  0
    5.1360   -0.2978    0.2595 C   0  0  0  0  0
    5.6895   -0.7838   -0.9258 C   0  0  0  0  0
    5.2430   -0.3036   -2.1549 C   0  0  0  0  0
    4.2564    0.6786   -2.1995 C   0  0  0  0  0
    3.7101    1.1739   -1.0150 C   0  0  0  0  0
    1.0953    0.5527    0.8422 C   0  0  0  0  0
   -0.2550    0.1725    1.3813 C   0  0  0  0  0
   -0.4984   -0.3890    2.4303 O   0  0  0  0  0
   -1.2514    0.5702    0.5628 O   0  0  0  0  0
    3.5425   -0.3080    6.7134 H   0  0  0  0  0
    2.4708   -1.7235    6.3513 H   0  0  0  0  0
    1.9480    1.1416    5.4387 H   0  0  0  0  0
    0.9582   -0.3285    5.0219 H   0  0  0  0  0
    3.9932    0.1163    4.3298 H   0  0  0  0  0
    4.1633   -5.7893    5.2541 H   0  0  0  0  0
    3.0959   -9.6320    2.2326 H   0  0  0  0  0
    0.8595   -9.4668    1.2103 H   0  0  0  0  0
    0.6693   -5.3072    2.2690 H   0  0  0  0  0
    1.8132    0.8449    2.8280 H   0  0  0  0  0
    4.2191    1.0790    2.3162 H   0  0  0  0  0
    3.2475    2.2060    1.4170 H   0  0  0  0  0
    5.4823   -0.7040    1.2063 H   0  0  0  0  0
    6.4550   -1.5543   -0.8905 H   0  0  0  0  0
    5.6570   -0.7029   -3.0767 H   0  0  0  0  0
    3.9009    1.0459   -3.1586 H   0  0  0  0  0
    2.9339    1.9333   -1.0756 H   0  0  0  0  0
    1.2838   -0.0510   -0.0512 H   0  0  0  0  0
    1.0387    1.6083    0.5519 H   0  0  0  0  0
   -2.0640    0.2484    1.0072 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 40  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 51  1  0  0  0
M  END

>  <Chemical Name>
D09JXR

>  <PubChem CID>
67209274

>  <Formula>
C23H20Cl2N2O3S

>  <Molecular Weight>
475.384000

>  <IUPAC Name>
3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1N(C2=NC(=CS2)C3=C(C=CC(=C3)Cl)Cl)C(=O)C(CC4=CC=CC=C4)CC(=O)O

>  <Isomeric SMILES>
C1CC1N(C2=NC(=CS2)C3=C(C=CC(=C3)Cl)Cl)C(=O)C(CC4=CC=CC=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C23H20Cl2N2O3S/c24-16-6-9-19(25)18(12-16)20-13-31-23(26-20)27(17-7-8-17)22(30)15(11-21(28)29)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,28,29)

>  <InChI Key>
LCRQPJWEPVZEBE-UHFFFAOYSA-N

