
 CHEMBL372316

 65 67  0  0  0  0  0  0  0  0999 V2000
    4.7251   -1.7714   -1.0352 C   0  0  0  0  0
    3.8704   -1.0353   -0.0149 C   0  0  0  0  0
    4.3083    0.4114    0.2046 C   0  0  0  0  0
    4.0164    1.3382   -0.9816 C   0  0  0  0  0
    4.5598    2.6669   -0.7376 N   0  0  0  0  0
    5.8684    3.0192   -0.9865 C   0  0  0  0  0
    6.0646    4.1697   -0.2296 C   0  0  0  0  0
    7.3670    4.6809   -0.0767 C   0  0  0  0  0
    8.4325    4.0109   -0.6982 C   0  0  0  0  0
    8.1658    2.9488   -1.5725 C   0  0  0  0  0
    6.8854    2.4143   -1.7208 C   0  0  0  0  0
    9.7540    4.4073   -0.3788 N   0  0  0  0  0
   10.8637    3.5942   -0.5316 C   0  0  0  0  0
   10.8521    2.4474   -0.9544 O   0  0  0  0  0
   12.0242    4.2080   -0.1146 N   0  0  0  0  0
   13.3428    3.5556   -0.2236 C   0  0  0  0  0
   13.3861    2.2297    0.5649 C   0  0  0  0  0
   13.7082    3.3001   -1.6970 C   0  0  0  0  0
   14.3981    4.4927    0.3857 C   0  0  0  0  0
    4.8741    4.6111    0.2979 N   0  0  0  0  0
    3.9912    3.6983   -0.0383 C   0  0  0  0  0
    2.3156    3.7428    0.3878 S   0  0  0  0  0
    1.7970    5.1792   -0.6103 C   0  0  0  0  0
    0.2965    5.3849   -0.5416 C   0  0  0  0  0
   -0.2679    6.5013    0.1091 C   0  0  0  0  0
   -1.6615    6.6419    0.1855 C   0  0  0  0  0
   -2.5054    5.6719   -0.3603 C   0  0  0  0  0
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   -0.5586    4.4254   -1.1190 C   0  0  0  0  0
   -2.8205    3.5538   -1.5784 N   0  0  0  0  0
   -2.4647    3.0263   -2.6422 O   0  0  0  0  0
   -3.8594    3.2855   -0.9599 O   0  0  0  0  0
    0.6153    7.4247    0.6014 O   0  0  0  0  0
    0.1457    8.2729    1.6423 C   0  0  0  0  0
    4.4285   -2.8242   -1.0829 H   0  0  0  0  0
    5.7847   -1.7329   -0.7615 H   0  0  0  0  0
    4.6114   -1.3467   -2.0363 H   0  0  0  0  0
    3.9460   -1.5667    0.9418 H   0  0  0  0  0
    2.8178   -1.0703   -0.3163 H   0  0  0  0  0
    5.3790    0.4306    0.4474 H   0  0  0  0  0
    3.7921    0.7975    1.0928 H   0  0  0  0  0
    2.9425    1.4230   -1.1709 H   0  0  0  0  0
    4.4716    0.9634   -1.9038 H   0  0  0  0  0
    7.5215    5.5325    0.5742 H   0  0  0  0  0
    8.9635    2.4736   -2.1378 H   0  0  0  0  0
    6.7209    1.5439   -2.3457 H   0  0  0  0  0
    9.8591    5.1587    0.2835 H   0  0  0  0  0
   12.0142    5.2161   -0.2045 H   0  0  0  0  0
   13.0844    2.3833    1.6072 H   0  0  0  0  0
   14.3957    1.8028    0.5650 H   0  0  0  0  0
   12.7244    1.4667    0.1441 H   0  0  0  0  0
   13.6787    4.2315   -2.2739 H   0  0  0  0  0
   13.0184    2.5996   -2.1789 H   0  0  0  0  0
   14.7147    2.8768   -1.7887 H   0  0  0  0  0
   14.4318    5.4498   -0.1469 H   0  0  0  0  0
   15.3992    4.0488    0.3400 H   0  0  0  0  0
   14.1736    4.7094    1.4363 H   0  0  0  0  0
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    2.3479    6.0598   -0.2670 H   0  0  0  0  0
   -2.1192    7.5058    0.6580 H   0  0  0  0  0
   -3.5841    5.7899   -0.2830 H   0  0  0  0  0
   -0.1384    3.5591   -1.6278 H   0  0  0  0  0
    1.0071    8.8167    2.0416 H   0  0  0  0  0
   -0.2931    7.6918    2.4603 H   0  0  0  0  0
   -0.5629    9.0129    1.2574 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7 20  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
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 18 54  1  0  0  0
 19 55  1  0  0  0
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 19 57  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 33  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 62  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 33 34  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
M  CHG  2  30   1  32  -1
M  END

>  <Chemical Name>
CHEMBL372316

>  <PubChem CID>
44402471

>  <Formula>
C24H31N5O4S

>  <Molecular Weight>
485.603000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1C2=C(C=C(C=C2)NC(=O)NC(C)(C)C)N=C1SCC3=C(C=CC(=C3)[N+](=O)[O-])OC

>  <Isomeric SMILES>
CCCCN1C2=C(C=C(C=C2)NC(=O)NC(C)(C)C)N=C1SCC3=C(C=CC(=C3)[N+](=O)[O-])OC

>  <InChI Std. ID>
InChI=1S/C24H31N5O4S/c1-6-7-12-28-20-10-8-17(25-22(30)27-24(2,3)4)14-19(20)26-23(28)34-15-16-13-18(29(31)32)9-11-21(16)33-5/h8-11,13-14H,6-7,12,15H2,1-5H3,(H2,25,27,30)

>  <InChI Key>
AKCDWELULNEIRT-UHFFFAOYSA-N

