
 MLS000571301

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    3.5194    4.0988    0.5895 C   0  0  0  0  0
    4.3590    5.5012    1.0689 S   0  0  0  0  0
    5.8647    4.8359    0.7066 C   0  0  0  0  0
    5.7714    3.5322    0.2723 C   0  0  0  0  0
    6.9878    2.7655   -0.1745 C   0  0  0  0  0
    8.2975    3.4481    0.2526 C   0  0  0  0  0
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    7.1320    5.6163    0.8543 C   0  0  0  0  0
    2.0993    4.1096    0.6252 N   0  0  0  0  0
    1.2648    3.0063    0.8475 C   0  0  0  0  0
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    1.5379    6.6348    0.5171 C   0  0  0  0  0
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    3.3919   -0.6805   -3.5405 H   0  0  0  0  0
    4.6735    0.3255   -2.8267 H   0  0  0  0  0
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    2.8412   -0.3001   -1.1462 H   0  0  0  0  0
    1.6875    0.5592   -2.1587 H   0  0  0  0  0
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  1 33  1  0  0  0
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M  END

>  <Chemical Name>
MLS000571301

>  <PubChem CID>
1494229

>  <Formula>
C22H23N3O4S2

>  <Molecular Weight>
457.563000

>  <IUPAC Name>
ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)N3C(=CC(=C3C)C=C4C(=O)NC(=S)NC4=O)C

>  <Isomeric SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)N3C(=CC(=C3C)C=C4C(=O)NC(=S)NC4=O)C

>  <InChI Std. ID>
InChI=1S/C22H23N3O4S2/c1-4-29-21(28)17-14-7-5-6-8-16(14)31-20(17)25-11(2)9-13(12(25)3)10-15-18(26)23-22(30)24-19(15)27/h9-10H,4-8H2,1-3H3,(H2,23,24,26,27,30)

>  <InChI Key>
CIDRMTABINCFNT-UHFFFAOYSA-N

