
 ASN 04482516

 53 58  0  0  0  0  0  0  0  0999 V2000
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    3.4738   -0.3694    1.1188 C   0  0  0  0  0
    3.0202   -1.5990    1.2418 N   0  0  0  0  0
    4.0901   -2.4450    1.2380 N   0  0  0  0  0
    5.1847   -1.7257    1.1152 C   0  0  0  0  0
    6.7550   -2.4317    0.9365 S   0  0  0  0  0
    6.3453   -4.2059    0.9751 C   0  0  0  0  0
    7.6316   -5.0157    0.9235 C   0  0  0  0  0
    8.0379   -5.4782   -0.1482 O   0  0  0  0  0
    8.3930   -5.2374    2.0336 N   0  0  0  0  0
    8.0986   -4.8528    3.3061 C   0  0  0  0  0
    7.0230   -4.2646    3.7490 N   0  0  0  0  0
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    9.0615    2.0622    0.9922 O   0  0  0  0  0
    9.6066    3.2860    0.4856 C   0  0  0  0  0
    8.9460    4.4780    1.1576 C   0  0  0  0  0
    7.5478    4.5287    0.8495 O   0  0  0  0  0
    0.8423    1.8944    0.8123 H   0  0  0  0  0
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    9.3967    5.4096    0.8014 H   0  0  0  0  0
    9.0596    4.4375    2.2478 H   0  0  0  0  0
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M  END

>  <Chemical Name>
ASN 04482516

>  <PubChem CID>
1135867

>  <Formula>
C24H19N5O3S2

>  <Molecular Weight>
489.568000

>  <IUPAC Name>


>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC2=CC3=C(C=C2N4C1=NN=C4SCC(=O)NC5=NC(=CS5)C6=CC=CC=C6)OCCO3

>  <Isomeric SMILES>
CC1=CC2=CC3=C(C=C2N4C1=NN=C4SCC(=O)NC5=NC(=CS5)C6=CC=CC=C6)OCCO3

>  <InChI Std. ID>
InChI=1S/C24H19N5O3S2/c1-14-9-16-10-19-20(32-8-7-31-19)11-18(16)29-22(14)27-28-24(29)34-13-21(30)26-23-25-17(12-33-23)15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H,25,26,30)

>  <InChI Key>
BZWCPMNJOQACEK-UHFFFAOYSA-N

