
 CHEMBL364246

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.3065    2.9745   -1.7445 C   0  0  0  0  0
    1.8018    3.7038   -0.4880 C   0  0  0  0  0
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    7.1777    4.5104   -1.5371 C   0  0  0  0  0
   10.8631    4.0914   -1.0013 N   0  0  0  0  0
   11.2597    2.9975   -0.2689 C   0  0  0  0  0
   10.2327    2.3185    0.1901 N   0  0  0  0  0
   12.9160    2.5459   -0.0010 S   0  0  0  0  0
   12.6620    1.0072    0.9365 C   0  0  0  0  0
   13.9579    0.3085    1.2915 C   0  0  0  0  0
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   15.8254   -0.0777    2.8042 C   0  0  0  0  0
   16.3010   -1.0976    1.9764 C   0  0  0  0  0
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   15.5109   -2.6900   -1.1335 O   0  0  0  0  0
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   14.1354    1.6265    3.2420 O   0  0  0  0  0
   15.0534    2.3510    4.0530 C   0  0  0  0  0
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   11.4403    6.5383   -0.9285 C   0  0  0  0  0
   11.7146    6.6243    0.5532 C   0  0  0  0  0
   12.9845    6.9776    1.0258 C   0  0  0  0  0
   13.2293    7.0609    2.3981 C   0  0  0  0  0
   12.2123    6.7822    3.3095 C   0  0  0  0  0
   10.9476    6.4234    2.8503 C   0  0  0  0  0
   10.6983    6.3494    1.4798 C   0  0  0  0  0
    1.3751    1.8873   -1.6204 H   0  0  0  0  0
    1.9026    3.2389   -2.6244 H   0  0  0  0  0
    0.2609    3.2215   -1.9604 H   0  0  0  0  0
    2.0728    5.5772   -1.6060 H   0  0  0  0  0
    2.1232    5.7712    0.1518 H   0  0  0  0  0
    0.5816    5.5081   -0.6828 H   0  0  0  0  0
    0.9925    2.1933    0.8781 H   0  0  0  0  0
   -0.1160    3.5385    0.5650 H   0  0  0  0  0
    1.2800    3.7619    1.6343 H   0  0  0  0  0
    3.2912    2.4104    0.2495 H   0  0  0  0  0
    5.3092    2.4572    0.3237 H   0  0  0  0  0
    7.5171    1.8464    0.5730 H   0  0  0  0  0
    8.8024    5.6494   -2.4016 H   0  0  0  0  0
    6.4383    5.1381   -2.0280 H   0  0  0  0  0
   12.0465    0.3241    0.3380 H   0  0  0  0  0
   12.0902    1.2160    1.8478 H   0  0  0  0  0
   16.3616    0.1241    3.7267 H   0  0  0  0  0
   17.1941   -1.6453    2.2713 H   0  0  0  0  0
   13.9161   -0.9465   -0.4690 H   0  0  0  0  0
   14.5460    3.2535    4.4069 H   0  0  0  0  0
   15.9352    2.6647    3.4833 H   0  0  0  0  0
   15.3410    1.7642    4.9308 H   0  0  0  0  0
   11.4858    5.1870   -2.6211 H   0  0  0  0  0
   12.7456    4.8853   -1.4344 H   0  0  0  0  0
   10.4127    6.8707   -1.1159 H   0  0  0  0  0
   12.0726    7.2707   -1.4474 H   0  0  0  0  0
   13.7907    7.1999    0.3309 H   0  0  0  0  0
   14.2147    7.3452    2.7572 H   0  0  0  0  0
   12.4038    6.8451    4.3772 H   0  0  0  0  0
   10.1528    6.2010    3.5575 H   0  0  0  0  0
    9.7011    6.0723    1.1433 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
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 36 37  1  0  0  0
 36 67  1  0  0  0
 37 38  2  0  0  0
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 38 69  1  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
CHEMBL364246

>  <PubChem CID>
44402105

>  <Formula>
C28H31N5O4S

>  <Molecular Weight>
533.647000

>  <IUPAC Name>
1-tert-butyl-3-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-(2-phenylethyl)benzimidazol-5-yl]urea

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)NC(=O)NC1=CC2=C(C=C1)N(C(=N2)SCC3=C(C=CC(=C3)[N+](=O)[O-])OC)CCC4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)(C)NC(=O)NC1=CC2=C(C=C1)N(C(=N2)SCC3=C(C=CC(=C3)[N+](=O)[O-])OC)CCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H31N5O4S/c1-28(2,3)31-26(34)29-21-10-12-24-23(17-21)30-27(32(24)15-14-19-8-6-5-7-9-19)38-18-20-16-22(33(35)36)11-13-25(20)37-4/h5-13,16-17H,14-15,18H2,1-4H3,(H2,29,31,34)

>  <InChI Key>
BGUUISPXZIOHRA-UHFFFAOYSA-N

