
 AC1MLEST

 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.2761   -1.3700    4.1453 C   0  0  0  0  0
   -5.8160   -2.4454    5.1249 C   0  0  0  0  0
   -5.6437   -3.7947    4.4308 C   0  0  0  0  0
   -4.7074   -3.7166    3.2186 C   0  0  0  0  0
   -5.1797   -2.6334    2.2411 C   0  0  0  0  0
   -5.3669   -1.2774    2.9218 C   0  0  0  0  0
   -3.3231   -3.4953    3.6311 N   0  0  0  0  0
   -2.2569   -3.9967    2.9165 C   0  0  0  0  0
   -2.3814   -4.6503    1.8840 O   0  0  0  0  0
   -0.8768   -3.6310    3.4739 C   0  0  0  0  0
   -0.6746   -4.0189    4.8783 N   0  0  0  0  0
   -0.6698   -5.4655    5.1502 C   0  0  0  0  0
   -1.5338   -5.8963    6.3156 C   0  0  0  0  0
   -2.7414   -5.2452    6.6108 C   0  0  0  0  0
   -3.4596   -5.6478    7.7132 C   0  0  0  0  0
   -3.0416   -6.6846    8.5076 C   0  0  0  0  0
   -1.8860   -7.3811    8.2340 C   0  0  0  0  0
   -1.1300   -6.9844    7.1238 C   0  0  0  0  0
   -3.8848   -6.9061    9.5505 O   0  0  0  0  0
   -4.8454   -5.8480    9.3515 C   0  0  0  0  0
   -4.6152   -5.0819    8.1510 O   0  0  0  0  0
   -0.4902   -3.0002    5.8267 C   0  0  0  0  0
   -0.8757   -1.8604    5.5390 O   0  0  0  0  0
    0.0686   -3.2777    7.1412 C   0  0  0  0  0
   -0.2541   -2.7210    8.3711 C   0  0  0  0  0
    0.5591   -3.2865    9.4350 C   0  0  0  0  0
    1.4651   -4.1811    9.0210 N   0  0  0  0  0
    1.4323   -4.2741    7.3776 S   0  0  0  0  0
    0.5137   -2.9434   10.8683 C   0  0  0  0  0
    0.7768   -3.7151   11.7861 O   0  0  0  0  0
    0.1997   -1.6342   11.1522 N   0  0  0  0  0
   -1.2224   -1.7833    8.5371 N   0  0  0  0  0
   -7.2997   -1.5933    3.8196 H   0  0  0  0  0
   -6.3089   -0.3997    4.6534 H   0  0  0  0  0
   -6.5477   -2.5415    5.9352 H   0  0  0  0  0
   -4.8715   -2.1403    5.5907 H   0  0  0  0  0
   -5.2807   -4.5358    5.1499 H   0  0  0  0  0
   -6.6287   -4.1457    4.0962 H   0  0  0  0  0
   -4.7422   -4.6833    2.7008 H   0  0  0  0  0
   -4.4745   -2.5305    1.4083 H   0  0  0  0  0
   -6.1392   -2.9436    1.8066 H   0  0  0  0  0
   -4.3906   -0.8786    3.2215 H   0  0  0  0  0
   -5.7927   -0.5660    2.2050 H   0  0  0  0  0
   -3.1190   -2.7697    4.3110 H   0  0  0  0  0
   -0.7300   -2.5556    3.3274 H   0  0  0  0  0
   -0.1111   -4.1437    2.8806 H   0  0  0  0  0
    0.3709   -5.7772    5.2795 H   0  0  0  0  0
   -1.0372   -5.9963    4.2633 H   0  0  0  0  0
   -3.1022   -4.4160    6.0201 H   0  0  0  0  0
   -1.5641   -8.1988    8.8690 H   0  0  0  0  0
   -0.2046   -7.5159    6.9063 H   0  0  0  0  0
   -5.8481   -6.2861    9.3006 H   0  0  0  0  0
   -4.8008   -5.1673   10.2100 H   0  0  0  0  0
    0.2704   -0.9380   10.4167 H   0  0  0  0  0
    0.3640   -1.3442   12.1045 H   0  0  0  0  0
   -1.6611   -1.6146    9.4406 H   0  0  0  0  0
   -1.7865   -1.4675    7.7468 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 32  1  0  0  0
 26 27  2  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
AC1MLEST

>  <PubChem CID>
3172428

>  <Formula>
C21H25N5O5S

>  <Molecular Weight>
459.521000

>  <IUPAC Name>
4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclohexylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC(CC1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)C4=C(C(=NS4)C(=O)N)N

>  <Isomeric SMILES>
C1CCC(CC1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)C4=C(C(=NS4)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C21H25N5O5S/c22-17-18(20(23)28)25-32-19(17)21(29)26(10-16(27)24-13-4-2-1-3-5-13)9-12-6-7-14-15(8-12)31-11-30-14/h6-8,13H,1-5,9-11,22H2,(H2,23,28)(H,24,27)

>  <InChI Key>
VCMJZLGECJCXSU-UHFFFAOYSA-N

