
 SCHEMBL6925318

 49 53  0  0  0  0  0  0  0  0999 V2000
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    2.2587   -0.5083   -0.4624 N   0  0  0  0  0
    3.0586   -1.6073   -0.3495 C   0  0  0  0  0
    4.3683   -1.1911   -0.1982 C   0  0  0  0  0
    5.4828   -2.1869   -0.0348 C   0  0  0  0  0
    5.4792   -2.7950    1.3671 C   0  0  0  0  0
    4.4089   -3.8934    1.3054 C   0  0  0  0  0
    3.9542   -3.9328   -0.1623 C   0  0  0  0  0
    2.6810   -3.0556   -0.4227 C   0  0  0  0  0
    5.1361   -3.3681   -0.8717 N   0  0  0  0  0
    4.3662    0.2271   -0.2022 C   0  0  0  0  0
    3.0359    0.6371   -0.3748 C   0  0  0  0  0
    2.6765    1.9953   -0.4295 C   0  0  0  0  0
    3.6886    2.9525   -0.3153 C   0  0  0  0  0
    5.0159    2.5561   -0.1525 C   0  0  0  0  0
    5.3718    1.2032   -0.0729 C   0  0  0  0  0
    6.2866    3.7923   -0.0001 S   0  0  0  0  0
    5.6664    4.9638    0.5934 O   0  0  0  0  0
    7.4369    3.1715    0.6312 O   0  0  0  0  0
    6.7868    4.2203   -1.6521 C   0  0  0  0  0
    6.6491    5.5344   -2.1046 C   0  0  0  0  0
    7.0588    5.8534   -3.3964 C   0  0  0  0  0
    7.5997    4.8629   -4.2201 C   0  0  0  0  0
    7.7426    3.5480   -3.7650 C   0  0  0  0  0
    7.3377    3.2252   -2.4712 C   0  0  0  0  0
    8.2919    2.6859   -4.6731 O   0  0  0  0  0
    8.4445    1.3305   -4.2681 C   0  0  0  0  0
    0.4538   -1.5364   -0.7037 H   0  0  0  0  0
    0.5993    0.0079   -1.5865 H   0  0  0  0  0
    0.3655    0.0027    0.1965 H   0  0  0  0  0
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    6.4521   -3.2505    1.5889 H   0  0  0  0  0
    5.2609   -2.0650    2.1540 H   0  0  0  0  0
    3.5836   -3.6903    1.9957 H   0  0  0  0  0
    4.8584   -4.8509    1.5947 H   0  0  0  0  0
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    3.4255    4.0079   -0.3493 H   0  0  0  0  0
    6.4042    0.9018    0.0797 H   0  0  0  0  0
    6.2372    6.3101   -1.4626 H   0  0  0  0  0
    6.9644    6.8722   -3.7644 H   0  0  0  0  0
    7.9206    5.1190   -5.2276 H   0  0  0  0  0
    7.4518    2.2203   -2.0798 H   0  0  0  0  0
    8.8955    0.7815   -5.1004 H   0  0  0  0  0
    7.4737    0.8722   -4.0524 H   0  0  0  0  0
    9.1205    1.2482   -3.4106 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL6925318

>  <PubChem CID>
52913222

>  <Formula>
C21H22N2O3S

>  <Molecular Weight>
382.478000

>  <IUPAC Name>


>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C3CCC(C2)N3)C4=C1C=CC(=C4)S(=O)(=O)C5=CC=CC(=C5)OC

>  <Isomeric SMILES>
CN1C2=C(C3CCC(C2)N3)C4=C1C=CC(=C4)S(=O)(=O)C5=CC=CC(=C5)OC

>  <InChI Std. ID>
InChI=1S/C21H22N2O3S/c1-23-19-9-7-16(27(24,25)15-5-3-4-14(11-15)26-2)12-17(19)21-18-8-6-13(22-18)10-20(21)23/h3-5,7,9,11-13,18,22H,6,8,10H2,1-2H3

>  <InChI Key>
ADFGBBCROKWRPS-UHFFFAOYSA-N

