
 CHEMBL3746607

 58 61  0  0  0  0  0  0  0  0999 V2000
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    7.8895   -2.8000   -2.2364 O   0  0  0  0  0
    7.7151   -0.6247   -1.4859 N   0  0  0  0  0
    9.0276   -0.1810   -1.6478 C   0  0  0  0  0
    9.3551    1.3864   -1.1828 S   0  0  0  0  0
    9.8561   -1.1124   -2.2237 N   0  0  0  0  0
   11.2110   -1.1444   -2.5903 C   0  0  0  0  0
   11.5549   -2.1816   -3.4714 C   0  0  0  0  0
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   13.8410   -1.4432   -3.5166 C   0  0  0  0  0
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   15.4523   -2.7659   -5.2878 N   0  0  0  0  0
   15.7228   -4.1433   -4.8795 C   0  0  0  0  0
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   16.4769   -5.4254   -6.9239 C   0  0  0  0  0
   16.2265   -6.2813   -7.9978 C   0  0  0  0  0
   14.9510   -6.8018   -8.1776 C   0  0  0  0  0
   13.9192   -6.4820   -7.3040 C   0  0  0  0  0
   14.1676   -5.6283   -6.2271 C   0  0  0  0  0
   14.7121   -7.6214   -9.2098 F   0  0  0  0  0
   -2.1681   -4.0509   -0.5401 H   0  0  0  0  0
   -1.3680   -1.7816    0.0628 H   0  0  0  0  0
    0.9942   -1.1802   -0.2128 H   0  0  0  0  0
    1.7790   -5.1227   -1.7989 H   0  0  0  0  0
   -0.5744   -5.7137   -1.4621 H   0  0  0  0  0
    2.6955   -0.7048   -1.8400 H   0  0  0  0  0
    5.0551   -0.1537   -2.1456 H   0  0  0  0  0
    6.1350   -4.1667   -0.9723 H   0  0  0  0  0
    3.7802   -4.7054   -0.6201 H   0  0  0  0  0
    7.1017    0.0619   -1.0664 H   0  0  0  0  0
    9.3491   -1.9552   -2.4995 H   0  0  0  0  0
   10.7967   -2.8791   -3.8244 H   0  0  0  0  0
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   12.9298   -6.8970   -7.4686 H   0  0  0  0  0
   13.3516   -5.3816   -5.5518 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
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  4  5  1  0  0  0
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  5  6  2  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3746607

>  <PubChem CID>
127042818

>  <Formula>
C27H22FN3O3S2

>  <Molecular Weight>
519.609000

>  <IUPAC Name>
N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]carbamothioyl]-4-phenylbenzamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)NCC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)NCC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C27H22FN3O3S2/c28-23-12-6-19(7-13-23)18-29-36(33,34)25-16-14-24(15-17-25)30-27(35)31-26(32)22-10-8-21(9-11-22)20-4-2-1-3-5-20/h1-17,29H,18H2,(H2,30,31,32,35)

>  <InChI Key>
AZSDHWFPKGACIF-UHFFFAOYSA-N

