
 CHEMBL364933

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.8473    3.7294   -2.0712 C   0  0  0  0  0
    1.7514    3.2476   -0.6152 C   0  0  0  0  0
    1.3753    4.4296    0.2978 C   0  0  0  0  0
    0.6333    2.1964   -0.5070 C   0  0  0  0  0
    3.0126    2.5949   -0.2151 N   0  0  0  0  0
    4.1807    3.2757    0.0556 C   0  0  0  0  0
    4.2431    4.4958    0.0982 O   0  0  0  0  0
    5.2337    2.4044    0.2861 N   0  0  0  0  0
    6.5379    2.8226    0.6353 C   0  0  0  0  0
    7.6179    2.0071    0.2643 C   0  0  0  0  0
    8.9186    2.5252    0.3876 C   0  0  0  0  0
    9.0978    3.7999    0.9115 C   0  0  0  0  0
    8.0568    4.5399    1.4704 C   0  0  0  0  0
    6.7694    4.0296    1.3014 C   0  0  0  0  0
   10.4147    4.0999    0.6207 N   0  0  0  0  0
   11.0074    2.9333    0.2072 C   0  0  0  0  0
   10.1241    1.9761    0.0265 N   0  0  0  0  0
   12.7110    2.7736   -0.0695 S   0  0  0  0  0
   12.8121    0.9866   -0.3971 C   0  0  0  0  0
   14.2344    0.5390   -0.6661 C   0  0  0  0  0
   14.7821    0.5854   -1.9647 C   0  0  0  0  0
   16.0975    0.1569   -2.1815 C   0  0  0  0  0
   16.8744   -0.3227   -1.1223 C   0  0  0  0  0
   16.3339   -0.3678    0.1663 C   0  0  0  0  0
   15.0229    0.0655    0.4009 C   0  0  0  0  0
   17.1464   -0.8771    1.2784 N   0  0  0  0  0
   16.6309   -0.9097    2.4042 O   0  0  0  0  0
   18.3015   -1.2488    1.0245 O   0  0  0  0  0
   13.9560    1.0734   -2.9415 O   0  0  0  0  0
   14.3845    0.9487   -4.2909 C   0  0  0  0  0
   10.9401    5.4573    0.5397 C   0  0  0  0  0
   10.3541    6.1883   -0.6463 C   0  0  0  0  0
    9.2482    7.0252   -0.5064 C   0  0  0  0  0
    8.6197    7.6443   -1.5316 N   0  0  0  0  0
    9.1044    7.4151   -2.7669 C   0  0  0  0  0
   10.2085    6.6188   -3.0199 C   0  0  0  0  0
   10.8410    5.9985   -1.9430 C   0  0  0  0  0
    2.0683    2.8965   -2.7489 H   0  0  0  0  0
    2.6432    4.4713   -2.1994 H   0  0  0  0  0
    0.9077    4.1883   -2.3998 H   0  0  0  0  0
    2.0144    5.3028    0.1301 H   0  0  0  0  0
    1.4559    4.1547    1.3551 H   0  0  0  0  0
    0.3478    4.7621    0.1106 H   0  0  0  0  0
    0.8284    1.3393   -1.1615 H   0  0  0  0  0
   -0.3404    2.6157   -0.7835 H   0  0  0  0  0
    0.5578    1.8134    0.5176 H   0  0  0  0  0
    3.1161    1.6305   -0.4851 H   0  0  0  0  0
    5.1523    1.4895   -0.1270 H   0  0  0  0  0
    7.4807    1.0422   -0.2072 H   0  0  0  0  0
    8.2067    5.5036    1.9412 H   0  0  0  0  0
    5.9396    4.6273    1.6734 H   0  0  0  0  0
   12.1683    0.7205   -1.2430 H   0  0  0  0  0
   12.4214    0.4416    0.4709 H   0  0  0  0  0
   16.5520    0.1878   -3.1672 H   0  0  0  0  0
   17.8923   -0.6531   -1.3207 H   0  0  0  0  0
   14.6011    0.0344    1.4048 H   0  0  0  0  0
   13.5805    1.3239   -4.9313 H   0  0  0  0  0
   14.5589   -0.1000   -4.5533 H   0  0  0  0  0
   15.2727    1.5593   -4.4816 H   0  0  0  0  0
   12.0309    5.4332    0.4696 H   0  0  0  0  0
   10.6957    5.9628    1.4812 H   0  0  0  0  0
    8.7990    7.2225    0.4623 H   0  0  0  0  0
    8.5626    7.9010   -3.5738 H   0  0  0  0  0
   10.5588    6.4739   -4.0353 H   0  0  0  0  0
   11.6969    5.3544   -2.1290 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
 24 26  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
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 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
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 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 36 37  2  0  0  0
 36 64  1  0  0  0
 37 65  1  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
CHEMBL364933

>  <PubChem CID>
44402492

>  <Formula>
C26H28N6O4S

>  <Molecular Weight>
520.608000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)NC(=O)NC1=CC2=C(C=C1)N(C(=N2)SCC3=C(C=CC(=C3)[N+](=O)[O-])OC)CC4=CN=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)CC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H28N6O4S/c1-26(2,3)30-24(33)28-19-7-9-22-21(13-19)29-25(31(22)15-17-6-5-11-27-14-17)37-16-18-12-20(32(34)35)8-10-23(18)36-4/h5-14H,15-16H2,1-4H3,(H2,28,30,33)

>  <InChI Key>
ASWLHVCNQDHIJK-UHFFFAOYSA-N

