
 AC1MCIX6

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.8473    1.0449    0.2677 C   0  0  0  0  0
    0.5491    1.0055   -0.2097 C   0  0  0  0  0
    1.4410    1.9512   -0.6681 C   0  0  0  0  0
    2.6294    1.2139   -0.9442 C   0  0  0  0  0
    2.4230   -0.0995   -0.7140 N   0  0  0  0  0
    1.1338   -0.2173   -0.2473 O   0  0  0  0  0
    3.9525    1.6620   -1.3860 C   0  0  0  0  0
    4.2868    2.8412   -1.4989 O   0  0  0  0  0
    4.8319    0.6346   -1.6795 N   0  0  0  0  0
    6.0758    0.9357   -2.2655 N   0  0  0  0  0
    6.5390    0.0599   -3.2371 C   0  0  0  0  0
    5.9455   -0.9853   -3.4882 O   0  0  0  0  0
    7.7192    0.4988   -3.7993 N   0  0  0  0  0
    8.5307   -0.1805   -4.7330 C   0  0  0  0  0
    8.2865   -1.4824   -5.1765 C   0  0  0  0  0
    9.1538   -2.0850   -6.0910 C   0  0  0  0  0
   10.2657   -1.4012   -6.5764 C   0  0  0  0  0
   10.5173   -0.1035   -6.1390 C   0  0  0  0  0
    9.6560    0.5010   -5.2187 C   0  0  0  0  0
    8.8532   -3.6960   -6.6217 Cl  0  0  0  0  0
    1.1720    3.3805   -0.8214 C   0  0  0  0  0
    1.7091    4.2507   -1.7454 C   0  0  0  0  0
    1.0109    5.8067   -1.5678 S   0  0  0  0  0
    0.0173    5.2045   -0.3030 C   0  0  0  0  0
    0.1971    3.9324   -0.0035 N   0  0  0  0  0
   -1.0048    6.0580    0.3967 C   0  0  0  0  0
   -1.7916    5.5738    1.4228 C   0  0  0  0  0
   -2.8610    6.7967    1.9670 S   0  0  0  0  0
   -2.2021    7.8750    0.8011 C   0  0  0  0  0
   -1.2412    7.3808    0.0502 N   0  0  0  0  0
   -2.7300    9.2618    0.6866 C   0  0  0  0  0
   -1.2056    0.0451    0.5330 H   0  0  0  0  0
   -1.5075    1.4445   -0.5081 H   0  0  0  0  0
   -0.9337    1.6763    1.1573 H   0  0  0  0  0
    4.5016   -0.3307   -1.7460 H   0  0  0  0  0
    6.2830    1.9287   -2.3315 H   0  0  0  0  0
    8.0430    1.4060   -3.4980 H   0  0  0  0  0
    7.4385   -2.0560   -4.8177 H   0  0  0  0  0
   10.9360   -1.8743   -7.2891 H   0  0  0  0  0
   11.3836    0.4368   -6.5128 H   0  0  0  0  0
    9.8777    1.5145   -4.8929 H   0  0  0  0  0
    2.4465    4.0717   -2.5131 H   0  0  0  0  0
   -1.7891    4.5861    1.8615 H   0  0  0  0  0
   -3.7765    9.2515    0.3657 H   0  0  0  0  0
   -2.1565    9.8287   -0.0538 H   0  0  0  0  0
   -2.6594    9.7892    1.6430 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 43  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 44  1  0  0  0
 31 45  1  0  0  0
 31 46  1  0  0  0
M  END

>  <Chemical Name>
AC1MCIX6

>  <PubChem CID>
2744894

>  <Formula>
C19H15ClN6O3S2

>  <Molecular Weight>
474.938000

>  <IUPAC Name>
1-(3-chlorophenyl)-3-[[5-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1,2-oxazole-3-carbonyl]amino]urea

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(=NO1)C(=O)NNC(=O)NC2=CC(=CC=C2)Cl)C3=CSC(=N3)C4=CSC(=N4)C

>  <Isomeric SMILES>
CC1=C(C(=NO1)C(=O)NNC(=O)NC2=CC(=CC=C2)Cl)C3=CSC(=N3)C4=CSC(=N4)C

>  <InChI Std. ID>
InChI=1S/C19H15ClN6O3S2/c1-9-15(13-7-31-18(23-13)14-8-30-10(2)21-14)16(26-29-9)17(27)24-25-19(28)22-12-5-3-4-11(20)6-12/h3-8H,1-2H3,(H,24,27)(H2,22,25,28)

>  <InChI Key>
BPEAWAGQVZSVPR-UHFFFAOYSA-N

