Ketcher 03161614362D 1   1.00000     0.00000     0

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    0.9463    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5443   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -0.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0     0  0
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  4  5  2  0     0  0
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  8  9  1  0     0  0
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  9 19  1  0     0  0
M  END
> <ID>
CHEBI:51112

> <NAME>
3-(4-tert-butylamino-6-methylthiol-s-triazin-2-ylamino)propionaldehyde

> <STAR>
3

> <SYNONYM>
M2

> <IUPAC_NAME>
3-{[4-(tert-butylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}propanal

> <FORMULA>
C11H19N5OS

> <MASS>
269.368

> <MONOISOTOPIC_MASS>
269.13103

> <CHARGE>
0

> <SMILES>
C=1(N=C(N=C(N1)NCCC(=O)[H])SC)NC(C)(C)C

> <INCHI>
InChI=1S/C11H19N5OS/c1-11(2,3)16-9-13-8(12-6-5-7-17)14-10(15-9)18-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)

> <INCHIKEY>
XDHRLUOJUPMUQM-UHFFFAOYSA-N

$$$$