
 CHEMBL48526

 59 61  0  0  0  0  0  0  0  0999 V2000
    3.9570    1.7519    5.5934 C   0  0  0  0  0
    4.9831    2.8130    5.2285 C   0  0  0  0  0
    5.2526    2.8438    3.7237 C   0  0  0  0  0
    6.3211    3.8812    3.3735 C   0  0  0  0  0
    6.4926    4.0298    1.8939 C   0  0  0  0  0
    5.7655    4.8391    1.1519 N   0  0  0  0  0
    6.2077    4.6881   -0.1317 C   0  0  0  0  0
    7.2444    3.7779   -0.1967 C   0  0  0  0  0
    7.3977    3.3383    1.1095 N   0  0  0  0  0
    8.3069    2.2894    1.5663 C   0  0  0  0  0
    7.7852    0.8813    1.3647 C   0  0  0  0  0
    8.6273   -0.2036    1.6539 C   0  0  0  0  0
    8.1866   -1.5260    1.4881 C   0  0  0  0  0
    6.8933   -1.7970    1.0285 C   0  0  0  0  0
    6.0493   -0.7219    0.7630 C   0  0  0  0  0
    6.4865    0.5960    0.9272 C   0  0  0  0  0
    6.5174   -3.1498    0.8599 N   0  0  0  0  0
    5.2967   -3.6155    0.3762 C   0  0  0  0  0
    4.3655   -2.9102    0.0057 O   0  0  0  0  0
    5.2148   -5.1337    0.3287 C   0  0  0  0  0
    3.8494   -5.6120    0.5228 N   0  0  0  0  0
    3.3647   -6.0269    1.7418 C   0  0  0  0  0
    2.0344   -6.3346    1.5925 C   0  0  0  0  0
    1.7093   -6.1159    0.2361 C   0  0  0  0  0
    2.8486   -5.6818   -0.4330 C   0  0  0  0  0
    2.9946   -5.3336   -1.8342 C   0  0  0  0  0
    4.0511   -5.0847   -2.4023 O   0  0  0  0  0
    1.7763   -5.3611   -2.4474 O   0  0  0  0  0
    1.8101   -5.0331   -3.8354 C   0  0  0  0  0
    8.0020    3.2615   -1.3620 C   0  0  0  0  0
    8.4472    4.3734   -2.1228 O   0  0  0  0  0
    5.4967    5.5287   -1.4312 Cl  0  0  0  0  0
    3.7634    1.7676    6.6707 H   0  0  0  0  0
    4.3157    0.7523    5.3280 H   0  0  0  0  0
    3.0085    1.9261    5.0754 H   0  0  0  0  0
    5.9146    2.6125    5.7704 H   0  0  0  0  0
    4.6191    3.7928    5.5592 H   0  0  0  0  0
    4.3202    3.0696    3.1903 H   0  0  0  0  0
    5.5729    1.8500    3.3922 H   0  0  0  0  0
    7.2677    3.6347    3.8638 H   0  0  0  0  0
    6.0206    4.8572    3.7756 H   0  0  0  0  0
    8.5178    2.4531    2.6264 H   0  0  0  0  0
    9.2528    2.4243    1.0307 H   0  0  0  0  0
    9.6413   -0.0310    2.0120 H   0  0  0  0  0
    8.8756   -2.3337    1.7218 H   0  0  0  0  0
    5.0276   -0.8590    0.4234 H   0  0  0  0  0
    5.7694    1.3844    0.7049 H   0  0  0  0  0
    7.2222   -3.8364    1.0919 H   0  0  0  0  0
    5.8271   -5.5736    1.1245 H   0  0  0  0  0
    5.5955   -5.5068   -0.6245 H   0  0  0  0  0
    3.9946   -6.0449    2.6217 H   0  0  0  0  0
    1.3671   -6.6691    2.3762 H   0  0  0  0  0
    0.7358   -6.2550   -0.2187 H   0  0  0  0  0
    0.7848   -5.0649   -4.2152 H   0  0  0  0  0
    2.4050   -5.7671   -4.3879 H   0  0  0  0  0
    2.2021   -4.0224   -3.9843 H   0  0  0  0  0
    7.3768    2.6212   -1.9915 H   0  0  0  0  0
    8.8914    2.6956   -1.0798 H   0  0  0  0  0
    7.6518    4.8241   -2.4590 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
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL48526

>  <PubChem CID>
44293406

>  <Formula>
C23H27ClN4O4

>  <Molecular Weight>
458.943000

>  <IUPAC Name>
methyl 1-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-2-oxoethyl]pyrrole-2-carboxylate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)CN3C=CC=C3C(=O)OC)CO)Cl

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)CN3C=CC=C3C(=O)OC)CO)Cl

>  <InChI Std. ID>
InChI=1S/C23H27ClN4O4/c1-3-4-7-20-26-22(24)19(15-29)28(20)13-16-8-10-17(11-9-16)25-21(30)14-27-12-5-6-18(27)23(31)32-2/h5-6,8-12,29H,3-4,7,13-15H2,1-2H3,(H,25,30)

>  <InChI Key>
GONUYIXKBIPRQU-UHFFFAOYSA-N

