
 SCHEMBL6925846

 50 54  0  0  0  0  0  0  0  0999 V2000
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    3.0208   -1.3857   -0.2207 C   0  0  0  0  0
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    3.8367   -3.7272   -0.5256 C   0  0  0  0  0
    2.5785   -2.7930   -0.4835 C   0  0  0  0  0
    4.9452   -3.0790   -1.2798 N   0  0  0  0  0
    4.4096    0.3719    0.0642 C   0  0  0  0  0
    3.0852    0.8265    0.1507 C   0  0  0  0  0
    2.7748    2.1753    0.3951 C   0  0  0  0  0
    3.8298    3.0793    0.5423 C   0  0  0  0  0
    5.1503    2.6427    0.4385 C   0  0  0  0  0
    5.4619    1.2946    0.2185 C   0  0  0  0  0
    6.4742    3.8169    0.6118 S   0  0  0  0  0
    5.9752    4.9267    1.4048 O   0  0  0  0  0
    7.6549    3.0879    1.0425 O   0  0  0  0  0
    6.7931    4.4289   -1.0269 C   0  0  0  0  0
    7.7375    3.7871   -1.8318 C   0  0  0  0  0
    7.9824    4.2668   -3.1201 C   0  0  0  0  0
    7.2956    5.3901   -3.6055 C   0  0  0  0  0
    6.3638    6.0324   -2.7733 C   0  0  0  0  0
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    7.5606    5.9132   -4.9954 C   0  0  0  0  0
    6.3631    5.8511   -5.8245 N   0  0  0  0  0
    0.3998   -1.1864   -0.3224 H   0  0  0  0  0
    0.5029    0.5285   -0.7986 H   0  0  0  0  0
    0.4724    0.0754    0.9413 H   0  0  0  0  0
    6.3824   -1.6108   -0.6460 H   0  0  0  0  0
    6.5548   -3.3961    0.9765 H   0  0  0  0  0
    5.4971   -2.2918    1.8740 H   0  0  0  0  0
    3.7385   -3.8237    1.6727 H   0  0  0  0  0
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    1.7463    2.5146    0.4702 H   0  0  0  0  0
    3.6054    4.1263    0.7369 H   0  0  0  0  0
    6.4933    0.9593    0.1601 H   0  0  0  0  0
    8.2837    2.9196   -1.4684 H   0  0  0  0  0
    8.7159    3.7586   -3.7427 H   0  0  0  0  0
    5.8258    6.9058   -3.1392 H   0  0  0  0  0
    5.3913    6.0736   -0.8553 H   0  0  0  0  0
    8.3587    5.3356   -5.4758 H   0  0  0  0  0
    7.9119    6.9490   -4.9273 H   0  0  0  0  0
    6.0443    4.8841   -5.8693 H   0  0  0  0  0
    6.6029    6.1189   -6.7768 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL6925846

>  <PubChem CID>
52913098

>  <Formula>
C21H23N3O2S

>  <Molecular Weight>
381.494000

>  <IUPAC Name>


>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H23N3O2S/c1-24-19-9-7-16(27(25,26)15-5-2-13(12-22)3-6-15)11-17(19)21-18-8-4-14(23-18)10-20(21)24/h2-3,5-7,9,11,14,18,23H,4,8,10,12,22H2,1H3

>  <InChI Key>
AJMPBKFJRDIAGM-UHFFFAOYSA-N

