
 CHEMBL121872

 87 90  0  0  0  0  0  0  0  0999 V2000
    7.6671    1.6153   -4.1747 C   0  0  0  0  0
    8.8146    2.6098   -4.1231 C   0  0  0  0  0
    8.3894    3.9933   -4.6161 C   0  0  0  0  0
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    7.5032    7.7970   -0.7257 C   0  0  0  0  0
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    8.9194    7.3192    1.8394 Br  0  0  0  0  0
    6.3317    8.2763   -0.0768 N   0  0  0  0  0
    5.0646    8.5839   -0.6197 C   0  0  0  0  0
    4.6149    8.3260   -1.7260 O   0  0  0  0  0
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    6.3493    8.6380    1.2429 N   0  0  0  0  0
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    4.4276   11.1155   -1.8780 F   0  0  0  0  0
    7.9957    0.6398   -3.8023 H   0  0  0  0  0
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    6.8283    1.9504   -3.5567 H   0  0  0  0  0
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    7.9881    3.9209   -5.6346 H   0  0  0  0  0
   10.3478    4.6144   -5.2932 H   0  0  0  0  0
   10.0097    4.9894   -3.6041 H   0  0  0  0  0
    9.0486    6.4165   -6.0368 H   0  0  0  0  0
    6.6374    7.9712   -2.7221 H   0  0  0  0  0
   10.7874    6.8857   -0.2528 H   0  0  0  0  0
   10.7737    6.8821   -2.7038 H   0  0  0  0  0
    4.4391    8.6922    3.3686 H   0  0  0  0  0
    3.8916   10.2679    2.8052 H   0  0  0  0  0
    6.0332   11.2928    3.2480 H   0  0  0  0  0
    6.8388    9.7496    3.4874 H   0  0  0  0  0
    4.6375   10.8333    5.3143 H   0  0  0  0  0
    6.3797   10.8601    5.6476 H   0  0  0  0  0
    5.5274    9.3132    5.5348 H   0  0  0  0  0
    2.4663    9.5331    1.1271 H   0  0  0  0  0
    2.5577    9.3575   -0.6273 H   0  0  0  0  0
    4.3652   13.6465   -2.0359 H   0  0  0  0  0
    1.8786   14.1757    1.4555 H   0  0  0  0  0
    1.8630   11.7490    1.8017 H   0  0  0  0  0
    4.0565   15.9357    1.4066 H   0  0  0  0  0
    4.3406   18.3559    1.0973 H   0  0  0  0  0
    3.6958   19.4308   -1.0417 H   0  0  0  0  0
    2.6840   18.0953   -2.8350 H   0  0  0  0  0
    1.1564   16.6524   -4.6967 H   0  0  0  0  0
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   -3.0621   18.9702   -1.0223 H   0  0  0  0  0
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   -2.1016   16.3446   -0.0398 H   0  0  0  0  0
   -2.0311   17.8438    0.9126 H   0  0  0  0  0
    0.6533   18.8316   -0.1229 H   0  0  0  0  0
   -0.7532   19.9091   -0.0898 H   0  0  0  0  0
    0.1757   19.6775   -1.5848 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL121872

>  <PubChem CID>
11765560

>  <Formula>
C34H39BrFN5O6S

>  <Molecular Weight>
744.677000

>  <IUPAC Name>
tert-butyl N-[2-[4-[[1-[2-bromo-5-(butylcarbamoyl)phenyl]-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCNC(=O)C1=CC(=C(C=C1)Br)N2C(=O)N(C(=N2)CCC)CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OC(C)(C)C)F

>  <Isomeric SMILES>
CCCCNC(=O)C1=CC(=C(C=C1)Br)N2C(=O)N(C(=N2)CCC)CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OC(C)(C)C)F

>  <InChI Std. ID>
InChI=1S/C34H39BrFN5O6S/c1-6-8-18-37-31(42)23-16-17-26(35)28(20-23)41-33(44)40(30(38-41)11-7-2)21-24-15-14-22(19-27(24)36)25-12-9-10-13-29(25)48(45,46)39-32(43)47-34(3,4)5/h9-10,12-17,19-20H,6-8,11,18,21H2,1-5H3,(H,37,42)(H,39,43)

>  <InChI Key>
CWWVFQMJNYJQKE-UHFFFAOYSA-N

