
 CHEMBL304620

 88 90  0  0  0  0  0  0  0  0999 V2000
    1.0403    1.3027    5.8458 C   0  0  0  0  0
    2.4366    1.4951    5.2765 C   0  0  0  0  0
    2.4460    2.5070    4.1286 C   0  0  0  0  0
    3.8568    2.6553    3.5485 C   0  0  0  0  0
    3.9817    3.6795    2.5071 N   0  0  0  0  0
    3.9233    3.2451    1.0998 C   0  0  0  0  0
    2.5107    2.9849    0.6668 C   0  0  0  0  0
    1.7844    1.8016    0.6591 C   0  0  0  0  0
    0.5079    2.1653    0.2433 N   0  0  0  0  0
    0.5153    3.5353    0.0472 C   0  0  0  0  0
    1.7151    4.0282    0.2661 N   0  0  0  0  0
   -0.6598    4.3971   -0.2918 C   0  0  0  0  0
   -0.7927    4.6244   -1.7950 C   0  0  0  0  0
   -1.9350    5.5792   -2.1082 C   0  0  0  0  0
   -0.6633    1.2875    0.1988 C   0  0  0  0  0
   -0.6849    0.3248   -0.9686 C   0  0  0  0  0
   -0.1007   -0.9417   -0.8642 C   0  0  0  0  0
   -0.1003   -1.8329   -1.9394 C   0  0  0  0  0
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   -1.3823   -0.2769   -3.2316 C   0  0  0  0  0
   -1.3388    0.6394   -2.1669 C   0  0  0  0  0
   -0.7497   -2.5047   -4.2474 C   0  0  0  0  0
   -1.2351   -3.8016   -3.9501 C   0  0  0  0  0
   -1.2879   -4.8193   -4.9060 C   0  0  0  0  0
   -0.8778   -4.5655   -6.2055 C   0  0  0  0  0
   -0.4055   -3.2990   -6.5399 C   0  0  0  0  0
   -0.3191   -2.2770   -5.5687 C   0  0  0  0  0
    0.3758   -0.7295   -6.1197 S   0  0  0  0  0
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    0.9681   -0.0035   -5.0225 O   0  0  0  0  0
    1.6099   -1.1980   -7.1208 N   0  0  0  0  0
    2.8984   -1.6678   -6.8406 C   0  0  0  0  0
    3.6159   -1.9537   -7.7935 O   0  0  0  0  0
    3.3812   -1.8591   -5.4225 C   0  0  0  0  0
    3.2827   -3.3188   -4.9965 C   0  0  0  0  0
    3.7972   -3.5132   -3.5791 C   0  0  0  0  0
    2.2068    0.5050    1.0888 C   0  0  0  0  0
    1.5838   -0.2994    1.7626 O   0  0  0  0  0
    3.4552    0.2212    0.6693 O   0  0  0  0  0
    4.2054    5.0302    2.7529 C   0  0  0  0  0
    4.4331    5.8430    1.8548 O   0  0  0  0  0
    4.2433    5.5162    4.1927 C   0  0  0  0  0
    5.6741    5.5585    4.7198 C   0  0  0  0  0
    5.7194    6.0691    6.1511 C   0  0  0  0  0
    1.0643    0.5854    6.6723 H   0  0  0  0  0
    0.3556    0.9185    5.0830 H   0  0  0  0  0
    0.6379    2.2465    6.2269 H   0  0  0  0  0
    2.8157    0.5284    4.9245 H   0  0  0  0  0
    3.1059    1.8346    6.0758 H   0  0  0  0  0
    2.0667    3.4701    4.4847 H   0  0  0  0  0
    1.7455    2.1800    3.3574 H   0  0  0  0  0
    4.1992    1.6977    3.1388 H   0  0  0  0  0
    4.5541    2.8990    4.3562 H   0  0  0  0  0
    4.5641    2.3662    0.9882 H   0  0  0  0  0
    4.3502    4.0098    0.4415 H   0  0  0  0  0
   -0.5121    5.3687    0.1995 H   0  0  0  0  0
   -1.5881    3.9966    0.1253 H   0  0  0  0  0
   -0.9671    3.6744   -2.3081 H   0  0  0  0  0
    0.1394    5.0342   -2.2027 H   0  0  0  0  0
   -2.8815    5.2084   -1.7020 H   0  0  0  0  0
   -2.0504    5.6928   -3.1905 H   0  0  0  0  0
   -1.7436    6.5696   -1.6822 H   0  0  0  0  0
   -1.5664    1.9034    0.1763 H   0  0  0  0  0
   -0.7027    0.7468    1.1511 H   0  0  0  0  0
    0.3493   -1.2756    0.0644 H   0  0  0  0  0
    0.3944   -2.7941   -1.8117 H   0  0  0  0  0
   -1.9219    0.0044   -4.1348 H   0  0  0  0  0
   -1.8444    1.5940   -2.2889 H   0  0  0  0  0
   -1.5910   -4.0305   -2.9448 H   0  0  0  0  0
   -1.6605   -5.8036   -4.6318 H   0  0  0  0  0
   -0.9289   -5.3490   -6.9580 H   0  0  0  0  0
   -0.1051   -3.1175   -7.5700 H   0  0  0  0  0
    1.4171   -1.0213   -8.1036 H   0  0  0  0  0
    2.8635   -1.2162   -4.7147 H   0  0  0  0  0
    4.4308   -1.5391   -5.3995 H   0  0  0  0  0
    3.8601   -3.9493   -5.6829 H   0  0  0  0  0
    2.2460   -3.6636   -5.0528 H   0  0  0  0  0
    4.8476   -3.2147   -3.4993 H   0  0  0  0  0
    3.7196   -4.5650   -3.2872 H   0  0  0  0  0
    3.2166   -2.9188   -2.8661 H   0  0  0  0  0
    3.6112   -0.6894    0.9903 H   0  0  0  0  0
    3.6096    4.9136    4.8440 H   0  0  0  0  0
    3.8059    6.5226    4.2060 H   0  0  0  0  0
    6.2858    6.2092    4.0837 H   0  0  0  0  0
    6.1295    4.5631    4.6752 H   0  0  0  0  0
    5.3083    7.0815    6.2192 H   0  0  0  0  0
    6.7519    6.0969    6.5125 H   0  0  0  0  0
    5.1433    5.4192    6.8178 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5 40  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 54  1  0  0  0
  6 55  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
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 13 59  1  0  0  0
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 15 16  1  0  0  0
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 15 64  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 65  1  0  0  0
 18 19  2  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
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 28 29  2  0  0  0
 31 32  1  0  0  0
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 32 34  1  0  0  0
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 37 39  1  0  0  0
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 40 42  1  0  0  0
 40 41  2  0  0  0
 42 43  1  0  0  0
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 43 44  1  0  0  0
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 44 88  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304620

>  <PubChem CID>
44311662

>  <Formula>
C33H44N4O6S

>  <Molecular Weight>
624.797000

>  <IUPAC Name>
5-[[butanoyl(butyl)amino]methyl]-3-[[4-[2-(butanoylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN(CC1=C(N(C(=N1)CCC)CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)CCC)C(=O)O)C(=O)CCC

>  <Isomeric SMILES>
CCCCN(CC1=C(N(C(=N1)CCC)CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)CCC)C(=O)O)C(=O)CCC

>  <InChI Std. ID>
InChI=1S/C33H44N4O6S/c1-5-9-21-36(31(39)14-8-4)23-27-32(33(40)41)37(29(34-27)12-6-2)22-24-17-19-25(20-18-24)26-15-10-11-16-28(26)44(42,43)35-30(38)13-7-3/h10-11,15-20H,5-9,12-14,21-23H2,1-4H3,(H,35,38)(H,40,41)

>  <InChI Key>
FURKQPPGTMILKC-UHFFFAOYSA-N

