
 CHEMBL3904195

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.0108   -0.6285    4.6351 C   0  0  0  0  0
    3.8806   -1.7425    3.6758 C   0  0  0  0  0
    3.6735   -3.0964    3.8177 C   0  0  0  0  0
    3.6149   -3.6279    2.5078 C   0  0  0  0  0
    3.7933   -2.5657    1.6421 C   0  0  0  0  0
    3.9778   -1.4188    2.3570 O   0  0  0  0  0
    3.8388   -2.4822    0.1396 C   0  0  0  0  0
    3.1084   -1.2247   -0.4114 C   0  0  0  0  0
    3.7648    0.1371   -0.1608 C   0  0  0  0  0
    3.1274    1.1149   -1.1392 C   0  0  0  0  0
    3.2418    0.4844   -2.5133 C   0  0  0  0  0
    2.8930   -1.2721   -2.2448 S   0  0  0  0  0
    5.2087   -2.6355   -0.4034 N   0  0  0  0  0
    5.7688   -3.8145   -0.6146 C   0  0  0  0  0
    7.0146   -4.3239   -0.9137 C   0  0  0  0  0
    6.5031   -5.7170   -0.8590 C   0  0  0  0  0
    6.8702   -6.8667   -0.9533 O   0  0  0  0  0
    5.1710   -5.1713   -0.5545 C   0  0  0  0  0
    4.1165   -5.6966   -0.2892 O   0  0  0  0  0
    8.2113   -3.8126   -1.1180 N   0  0  0  0  0
    9.4990   -4.4018   -1.2091 C   0  0  0  0  0
    9.7351   -5.7547   -1.4541 C   0  0  0  0  0
   11.0217   -6.2937   -1.3629 C   0  0  0  0  0
   12.1078   -5.4737   -1.0691 C   0  0  0  0  0
   11.9276   -4.0931   -0.9436 C   0  0  0  0  0
   10.6194   -3.5766   -0.9662 C   0  0  0  0  0
   10.3508   -2.2444   -0.7154 O   0  0  0  0  0
   13.0744   -3.1889   -0.6688 C   0  0  0  0  0
   12.8439   -2.2232    0.0634 O   0  0  0  0  0
   14.3429   -3.4421   -1.1945 N   0  0  0  0  0
   15.4274   -2.5973   -0.7169 C   0  0  0  0  0
   14.6009   -4.1551   -2.4550 C   0  0  0  0  0
   14.8638   -3.2475   -3.6521 C   0  0  0  0  0
   14.0917   -2.3905   -4.0613 O   0  0  0  0  0
   16.0712   -3.5576   -4.2037 O   0  0  0  0  0
   16.4139   -2.8657   -5.4067 C   0  0  0  0  0
    3.6582   -0.9245    5.6281 H   0  0  0  0  0
    3.4176    0.2319    4.3094 H   0  0  0  0  0
    5.0558   -0.3167    4.7196 H   0  0  0  0  0
    3.5711   -3.6337    4.7504 H   0  0  0  0  0
    3.4609   -4.6602    2.2222 H   0  0  0  0  0
    3.2342   -3.3278   -0.2184 H   0  0  0  0  0
    2.0924   -1.2016    0.0053 H   0  0  0  0  0
    4.8485    0.1082   -0.3188 H   0  0  0  0  0
    3.5936    0.4825    0.8633 H   0  0  0  0  0
    2.0740    1.2806   -0.8783 H   0  0  0  0  0
    3.6255    2.0894   -1.1101 H   0  0  0  0  0
    2.5373    0.9225   -3.2252 H   0  0  0  0  0
    4.2561    0.5877   -2.9109 H   0  0  0  0  0
    5.7837   -1.8051   -0.2853 H   0  0  0  0  0
    8.3439   -2.7984   -1.0328 H   0  0  0  0  0
    8.9339   -6.4328   -1.7161 H   0  0  0  0  0
   11.1655   -7.3620   -1.5090 H   0  0  0  0  0
   13.0874   -5.9259   -0.9415 H   0  0  0  0  0
   11.1714   -1.8507   -0.3383 H   0  0  0  0  0
   15.2868   -2.3518    0.3404 H   0  0  0  0  0
   15.4450   -1.6705   -1.2972 H   0  0  0  0  0
   16.3788   -3.1264   -0.8268 H   0  0  0  0  0
   13.7655   -4.7847   -2.7598 H   0  0  0  0  0
   15.4606   -4.8130   -2.2846 H   0  0  0  0  0
   17.4890   -2.6648   -5.3898 H   0  0  0  0  0
   15.8883   -1.9137   -5.5266 H   0  0  0  0  0
   16.1960   -3.5224   -6.2531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 14 18  1  0  0  0
 14 15  2  0  0  0
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 15 20  1  0  0  0
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 20 21  1  0  0  0
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 28 29  2  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
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 31 57  1  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
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 32 60  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3904195

>  <PubChem CID>
71526342

>  <Formula>
C25H27N3O7S

>  <Molecular Weight>
513.565000

>  <IUPAC Name>
methyl 2-[[2-hydroxy-3-[[2-[[(S)-(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-methylamino]acetate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)CC(=O)OC

>  <Isomeric SMILES>
CC1=CC=C(O1)[C@@H](C2CCCS2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)CC(=O)OC

>  <InChI Std. ID>
InChI=1S/C25H27N3O7S/c1-13-9-10-16(35-13)19(17-8-5-11-36-17)27-21-20(23(31)24(21)32)26-15-7-4-6-14(22(15)30)25(33)28(2)12-18(29)34-3/h4,6-7,9-10,17,19,26-27,30H,5,8,11-12H2,1-3H3/t17?,19-/m0/s1

>  <InChI Key>
JBBKREGWJICILL-NNBQYGFHSA-N

