
 CHEMBL468348

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.2434   -1.6211   -0.9066 C   0  0  0  0  0
    3.5867   -1.0777   -0.4507 C   0  0  0  0  0
    4.1026    0.2808   -1.5414 S   0  0  0  0  0
    5.6095    0.7271   -0.8092 C   0  0  0  0  0
    5.8924    0.5779    0.4639 N   0  0  0  0  0
    7.1569    1.0827    0.6179 C   0  0  0  0  0
    7.6554    1.5604   -0.5934 C   0  0  0  0  0
    6.6541    1.2854   -1.5078 N   0  0  0  0  0
    6.7951    1.3765   -2.9550 C   0  0  0  0  0
    6.9092    2.7907   -3.4672 C   0  0  0  0  0
    8.0250    3.1682   -4.2327 C   0  0  0  0  0
    8.1316    4.4611   -4.7478 C   0  0  0  0  0
    7.1194    5.3874   -4.5152 C   0  0  0  0  0
    6.0005    5.0226   -3.7672 C   0  0  0  0  0
    5.8931    3.7312   -3.2474 C   0  0  0  0  0
    8.9270    2.1382   -0.7120 C   0  0  0  0  0
    9.7115    2.1998    0.4445 C   0  0  0  0  0
    9.2341    1.6979    1.6608 C   0  0  0  0  0
    7.9531    1.1415    1.7716 C   0  0  0  0  0
   10.3209    1.6858    3.0592 S   0  0  0  0  0
    9.6273    1.1256    4.1952 O   0  0  0  0  0
   11.5879    1.1459    2.6071 O   0  0  0  0  0
   10.5850    3.3073    3.3531 N   0  0  0  0  0
    9.6204    4.0127    4.1967 C   0  0  0  0  0
    9.9758    5.4769    4.3230 C   0  0  0  0  0
   10.8687    5.8842    5.3311 C   0  0  0  0  0
   11.2187    7.2262    5.4726 C   0  0  0  0  0
   10.6819    8.1751    4.6094 C   0  0  0  0  0
    9.8093    7.7834    3.5908 C   0  0  0  0  0
    9.4695    6.4356    3.4287 C   0  0  0  0  0
    8.6234    5.9738    2.4551 O   0  0  0  0  0
    8.5558    6.7512    1.2653 C   0  0  0  0  0
    1.9498   -2.4677   -0.2767 H   0  0  0  0  0
    2.2794   -1.9773   -1.9418 H   0  0  0  0  0
    1.4570   -0.8624   -0.8267 H   0  0  0  0  0
    4.3378   -1.8740   -0.4883 H   0  0  0  0  0
    3.5081   -0.7234    0.5816 H   0  0  0  0  0
    5.9570    0.8816   -3.4526 H   0  0  0  0  0
    7.6902    0.7935   -3.2069 H   0  0  0  0  0
    8.8221    2.4558   -4.4367 H   0  0  0  0  0
    9.0016    4.7409   -5.3359 H   0  0  0  0  0
    7.1984    6.3918   -4.9214 H   0  0  0  0  0
    5.2057    5.7449   -3.5943 H   0  0  0  0  0
    5.0055    3.4657   -2.6756 H   0  0  0  0  0
    9.3032    2.5211   -1.6534 H   0  0  0  0  0
   10.7121    2.6247    0.3866 H   0  0  0  0  0
    7.5788    0.7395    2.7075 H   0  0  0  0  0
   11.5678    3.5457    3.4563 H   0  0  0  0  0
    9.6284    3.5746    5.2022 H   0  0  0  0  0
    8.6049    3.8938    3.8082 H   0  0  0  0  0
   11.2912    5.1522    6.0178 H   0  0  0  0  0
   11.9024    7.5309    6.2612 H   0  0  0  0  0
   10.9390    9.2251    4.7289 H   0  0  0  0  0
    9.3965    8.5527    2.9473 H   0  0  0  0  0
    9.5537    7.0166    0.8985 H   0  0  0  0  0
    7.9437    7.6452    1.4207 H   0  0  0  0  0
    8.0702    6.1427    0.4964 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 19  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
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 20 23  1  0  0  0
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 20 21  2  0  0  0
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 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL468348

>  <PubChem CID>
44577069

>  <Formula>
C24H25N3O3S2

>  <Molecular Weight>
467.602000

>  <IUPAC Name>
1-benzyl-2-ethylsulfanyl-N-[(2-methoxyphenyl)methyl]benzimidazole-5-sulfonamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCSC1=NC2=C(N1CC3=CC=CC=C3)C=CC(=C2)S(=O)(=O)NCC4=CC=CC=C4OC

>  <Isomeric SMILES>
CCSC1=NC2=C(N1CC3=CC=CC=C3)C=CC(=C2)S(=O)(=O)NCC4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C24H25N3O3S2/c1-3-31-24-26-21-15-20(13-14-22(21)27(24)17-18-9-5-4-6-10-18)32(28,29)25-16-19-11-7-8-12-23(19)30-2/h4-15,25H,3,16-17H2,1-2H3

>  <InChI Key>
BJSLQLIMUNKZIO-UHFFFAOYSA-N

