
 NSC686349

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.3468    0.4508   -1.2211 C   0  0  0  0  0
    3.6929    0.1891   -0.8084 O   0  0  0  0  0
    4.3479    1.2880   -0.3661 C   0  0  0  0  0
    3.8270    2.3598   -0.0971 O   0  0  0  0  0
    5.7999    1.0235   -0.1806 C   0  0  0  0  0
    6.4905    0.4594   -1.1910 C   0  0  0  0  0
    8.2169    0.3257   -1.2459 S   0  0  0  0  0
    8.6004    0.3724    0.4212 C   0  0  0  0  0
    7.8283    0.8955    1.3892 C   0  0  0  0  0
    6.4249    1.4826    1.1288 C   0  0  0  0  0
    5.3114    0.9857    2.5408 S   0  0  0  0  0
    4.8712    2.6068    3.0213 C   0  0  0  0  0
    5.4115    3.6352    2.3539 C   0  0  0  0  0
    6.5973    3.3130    1.1168 S   0  0  0  0  0
    5.0855    5.0564    2.6212 C   0  0  0  0  0
    5.0338    5.5576    3.7326 O   0  0  0  0  0
    4.8390    5.6725    1.4378 O   0  0  0  0  0
    4.4663    7.0490    1.4859 C   0  0  0  0  0
    3.9424    2.7241    4.1747 C   0  0  0  0  0
    4.0301    2.0311    5.1784 O   0  0  0  0  0
    2.9911    3.6586    3.9352 O   0  0  0  0  0
    2.1345    3.9560    5.0425 C   0  0  0  0  0
    8.5627    0.9842    2.9904 S   0  0  0  0  0
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    6.1028   -1.4235   -2.4360 O   0  0  0  0  0
    5.5339   -2.1633   -3.5136 C   0  0  0  0  0
    1.6879    0.4684   -0.3490 H   0  0  0  0  0
    2.0342   -0.3571   -1.8881 H   0  0  0  0  0
    2.2711    1.3916   -1.7787 H   0  0  0  0  0
    3.3795    7.1200    1.3904 H   0  0  0  0  0
    4.9226    7.5483    0.6259 H   0  0  0  0  0
    4.8009    7.5533    2.3962 H   0  0  0  0  0
    1.1538    4.2331    4.6470 H   0  0  0  0  0
    2.5448    4.8112    5.5880 H   0  0  0  0  0
    1.9994    3.1100    5.7238 H   0  0  0  0  0
    6.1601   -2.0604   -4.4039 H   0  0  0  0  0
    4.5057   -1.8538   -3.7177 H   0  0  0  0  0
    5.5247   -3.2160   -3.2159 H   0  0  0  0  0
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M  END

>  <Chemical Name>
NSC686349

>  <PubChem CID>
389753

>  <Formula>
C16H12O9S5

>  <Molecular Weight>
508.563000

>  <IUPAC Name>
tetramethyl 3'-oxospiro[1,3-dithiole-2,7'-dithiolo[4,3-b]thiopyran]-4,5,5',6'-tetracarboxylate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
COC(=O)C1=C(SC2=C(C13SC(=C(S3)C(=O)OC)C(=O)OC)SSC2=O)C(=O)OC

>  <Isomeric SMILES>
COC(=O)C1=C(SC2=C(C13SC(=C(S3)C(=O)OC)C(=O)OC)SSC2=O)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C16H12O9S5/c1-22-11(17)5-6(12(18)23-2)26-9-10(29-30-15(9)21)16(5)27-7(13(19)24-3)8(28-16)14(20)25-4/h1-4H3

>  <InChI Key>
HAODYRSOCXZKBJ-UHFFFAOYSA-N

