
 MLS000516332

 37 38  0  0  0  0  0  0  0  0999 V2000
    5.4364   -0.6629   -3.9035 C   0  0  0  0  0
    5.3016   -0.2255   -2.5562 O   0  0  0  0  0
    6.5128   -0.4188   -1.8104 C   0  0  0  0  0
    6.2589   -0.1040   -0.3304 C   0  0  0  0  0
    6.2243    1.3392   -0.0308 N   0  0  0  0  0
    5.0549    2.0847   -0.2285 C   0  0  0  0  0
    5.0274    3.3859    0.1521 C   0  0  0  0  0
    6.2436    3.9938    0.7433 C   0  0  0  0  0
    6.2872    5.1782    1.0683 O   0  0  0  0  0
    7.3282    3.1878    0.8650 N   0  0  0  0  0
    7.3940    1.8888    0.4779 C   0  0  0  0  0
    8.4572    1.2786    0.5858 O   0  0  0  0  0
    3.8294    4.2590   -0.0474 C   0  0  0  0  0
    3.1711    4.6492   -1.5513 S   0  0  0  0  0
    3.2510    4.8528    1.0590 N   0  0  0  0  0
    3.5581    4.6983    2.4079 C   0  0  0  0  0
    4.1013    3.6840    2.8390 O   0  0  0  0  0
    3.1174    5.7802    3.2824 C   0  0  0  0  0
    3.2350    5.8276    4.6610 C   0  0  0  0  0
    2.7583    7.0518    5.2123 C   0  0  0  0  0
    2.2835    7.9017    4.2398 C   0  0  0  0  0
    2.4018    7.2176    2.6779 S   0  0  0  0  0
    3.9574    1.4680   -0.8206 N   0  0  0  0  0
    4.4897   -0.4779   -4.4186 H   0  0  0  0  0
    5.6453   -1.7366   -3.9371 H   0  0  0  0  0
    6.2283   -0.1055   -4.4116 H   0  0  0  0  0
    7.3031    0.2179   -2.2233 H   0  0  0  0  0
    6.8138   -1.4690   -1.9005 H   0  0  0  0  0
    7.0595   -0.5688    0.2572 H   0  0  0  0  0
    5.3235   -0.5597    0.0155 H   0  0  0  0  0
    8.1664    3.5932    1.2553 H   0  0  0  0  0
    2.6022    5.5973    0.8377 H   0  0  0  0  0
    3.6642    5.0189    5.2423 H   0  0  0  0  0
    2.7732    7.2988    6.2672 H   0  0  0  0  0
    1.8739    8.8943    4.3708 H   0  0  0  0  0
    4.2552    0.7771   -1.5203 H   0  0  0  0  0
    3.3107    2.1192   -1.2638 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 35  1  0  0  0
 23 36  1  0  0  0
 23 37  1  0  0  0
M  END

>  <Chemical Name>
MLS000516332

>  <PubChem CID>
2422324

>  <Formula>
C13H14N4O4S2

>  <Molecular Weight>
354.399000

>  <IUPAC Name>
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COCCN1C(=C(C(=O)NC1=O)C(=S)NC(=O)C2=CC=CS2)N

>  <Isomeric SMILES>
COCCN1C(=C(C(=O)NC1=O)C(=S)NC(=O)C2=CC=CS2)N

>  <InChI Std. ID>
InChI=1S/C13H14N4O4S2/c1-21-5-4-17-9(14)8(11(19)16-13(17)20)12(22)15-10(18)7-3-2-6-23-7/h2-3,6H,4-5,14H2,1H3,(H,15,18,22)(H,16,19,20)

>  <InChI Key>
AHIICCMXLOFYNH-UHFFFAOYSA-N

