
 CHEMBL338101

 87 91  0  0  0  0  0  0  0  0999 V2000
    2.5900    0.9999    3.5978 C   0  0  0  0  0
    2.9033    1.2911    2.1382 C   0  0  0  0  0
    3.7396    2.5596    1.9920 C   0  0  0  0  0
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    4.4504    5.2491    0.3560 N   0  0  0  0  0
    5.5310    6.1074    0.4260 N   0  0  0  0  0
    6.7084    5.3479    0.6167 C   0  0  0  0  0
    7.8338    5.7055    0.9268 O   0  0  0  0  0
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    3.5934    9.1447    1.3703 C   0  0  0  0  0
    3.9555    7.8367    1.0246 C   0  0  0  0  0
    2.2024    9.4667    1.7920 C   0  0  0  0  0
    1.9924   10.3684    2.5935 O   0  0  0  0  0
    1.2089    8.7044    1.2133 N   0  0  0  0  0
   -0.1848    8.8855    1.5644 C   0  0  0  0  0
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    7.7856    8.3720   -0.1261 Cl  0  0  0  0  0
    1.9916    0.0875    3.6829 H   0  0  0  0  0
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    3.5092    0.8578    4.1754 H   0  0  0  0  0
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    4.6554    2.4645    2.5864 H   0  0  0  0  0
    3.1922    3.4133    2.4123 H   0  0  0  0  0
    3.1636    3.0383   -0.0387 H   0  0  0  0  0
    4.5747    1.9872    0.0692 H   0  0  0  0  0
    6.6805    2.2915    1.6211 H   0  0  0  0  0
    8.1005    3.2769    1.3201 H   0  0  0  0  0
    6.3682    0.3370    0.2895 H   0  0  0  0  0
    6.9757   -1.0494   -1.6083 H   0  0  0  0  0
    9.3527    2.1858   -3.1964 H   0  0  0  0  0
    8.8103    3.5453   -1.2407 H   0  0  0  0  0
   10.6748    0.0880   -3.4705 H   0  0  0  0  0
   11.5065   -1.2313   -5.3512 H   0  0  0  0  0
    9.9380   -2.5391   -6.7566 H   0  0  0  0  0
    7.5344   -2.4987   -6.2711 H   0  0  0  0  0
    4.7156   -2.2482   -5.9145 H   0  0  0  0  0
    5.4605   -2.8839   -8.0727 H   0  0  0  0  0
    4.5233   -3.6025  -10.2315 H   0  0  0  0  0
    3.1862   -2.0254  -11.6007 H   0  0  0  0  0
    2.7327    0.2584  -10.7752 H   0  0  0  0  0
    6.5973   10.6382    0.9128 H   0  0  0  0  0
    4.3067   11.1576    1.6694 H   0  0  0  0  0
    3.2036    7.0552    1.1083 H   0  0  0  0  0
    1.4325    8.1292    0.4111 H   0  0  0  0  0
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   -3.9704    7.6703    2.7564 H   0  0  0  0  0
   -2.4385    8.3536    3.3099 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
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  2  3  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL338101

>  <PubChem CID>
10485116

>  <Formula>
C37H37Cl2N5O5S

>  <Molecular Weight>
734.693000

>  <IUPAC Name>
N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4Cl)C5=C(C=CC(=C5)C(=O)NCCCC)Cl

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4Cl)C5=C(C=CC(=C5)C(=O)NCCCC)Cl

>  <InChI Std. ID>
InChI=1S/C37H37Cl2N5O5S/c1-3-5-15-34-41-44(32-23-27(20-21-31(32)39)35(45)40-22-6-4-2)37(47)43(34)24-25-16-18-26(19-17-25)28-11-8-10-14-33(28)50(48,49)42-36(46)29-12-7-9-13-30(29)38/h7-14,16-21,23H,3-6,15,22,24H2,1-2H3,(H,40,45)(H,42,46)

>  <InChI Key>
DDRMQVVVNMEVAD-UHFFFAOYSA-N

