
 CHEMBL566177

 57 60  0  0  0  0  0  0  0  0999 V2000
    9.7934    1.7555    3.5345 C   0  0  0  0  0
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    4.6911    4.9345    5.8634 C   0  0  0  0  0
    1.2340    5.7359    6.5982 F   0  0  0  0  0
    0.6247    2.7177    6.5387 Br  0  0  0  0  0
    6.2398    3.6096    3.2250 N   0  0  0  0  0
    5.9735    3.5580    1.8715 C   0  0  0  0  0
    5.5746    2.5525    1.2941 O   0  0  0  0  0
    6.2562    4.8055    1.1064 C   0  0  0  0  0
    6.1348    6.0558    1.7280 C   0  0  0  0  0
    6.4288    7.2234    1.0176 C   0  0  0  0  0
    6.8501    7.1476   -0.3160 C   0  0  0  0  0
    6.9522    5.9034   -0.9460 C   0  0  0  0  0
    6.6238    4.7374   -0.2497 C   0  0  0  0  0
    6.7453    3.4781   -0.9245 N   0  0  0  0  0
    8.3235    2.8430   -0.9954 S   0  0  0  0  0
    8.9997    3.3511   -2.1661 O   0  0  0  0  0
    8.9101    3.0442    0.3193 O   0  0  0  0  0
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    8.2474   -1.1156   -0.2633 C   0  0  0  0  0
    7.6024   -1.6068   -1.3947 C   0  0  0  0  0
    7.1727   -0.7648   -2.4126 C   0  0  0  0  0
    6.5501   -1.3196   -3.4696 N   0  0  0  0  0
    6.1318   -0.4810   -4.4390 C   0  0  0  0  0
    6.3184    0.8786   -4.3540 C   0  0  0  0  0
    6.9324    1.4501   -3.2966 N   0  0  0  0  0
    7.3844    0.6348   -2.3137 C   0  0  0  0  0
    7.2443    8.5547   -1.2368 Cl  0  0  0  0  0
    6.2468    8.7260    1.8516 Cl  0  0  0  0  0
   10.3992    2.1855    4.3367 H   0  0  0  0  0
   10.2613    2.0020    2.5779 H   0  0  0  0  0
    9.7686    0.6668    3.6351 H   0  0  0  0  0
    5.3527    1.7626    3.6474 H   0  0  0  0  0
    6.7600    3.2965    5.9313 H   0  0  0  0  0
    5.8628    1.8153    6.1222 H   0  0  0  0  0
    3.3619    1.7938    5.9277 H   0  0  0  0  0
    3.5674    6.7527    6.1948 H   0  0  0  0  0
    5.6313    5.4643    5.7262 H   0  0  0  0  0
    6.9236    4.2933    3.5273 H   0  0  0  0  0
    5.7894    6.1310    2.7562 H   0  0  0  0  0
    7.2752    5.8392   -1.9836 H   0  0  0  0  0
    6.1005    2.7697   -0.5444 H   0  0  0  0  0
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    8.5664   -1.7948    0.5238 H   0  0  0  0  0
    7.4223   -2.6762   -1.4863 H   0  0  0  0  0
    5.6386   -0.9388   -5.2884 H   0  0  0  0  0
    5.9816    1.5527   -5.1328 H   0  0  0  0  0
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  3  4  2  0  0  0
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  6 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL566177

>  <PubChem CID>
45486947

>  <Formula>
C25H18BrCl2FN4O5S

>  <Molecular Weight>
656.304000

>  <IUPAC Name>
methyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC(=O)C(CC1=CC(=C(C=C1)F)Br)NC(=O)C2=CC(=C(C=C2NS(=O)(=O)C3=CC=CC4=NC=CN=C43)Cl)Cl

>  <Isomeric SMILES>
COC(=O)[C@H](CC1=CC(=C(C=C1)F)Br)NC(=O)C2=CC(=C(C=C2NS(=O)(=O)C3=CC=CC4=NC=CN=C43)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H18BrCl2FN4O5S/c1-38-25(35)21(10-13-5-6-18(29)15(26)9-13)32-24(34)14-11-16(27)17(28)12-20(14)33-39(36,37)22-4-2-3-19-23(22)31-8-7-30-19/h2-9,11-12,21,33H,10H2,1H3,(H,32,34)/t21-/m0/s1

>  <InChI Key>
AICFYCNTUWZWAG-NRFANRHFSA-N

