
 CHEMBL1668010

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.9231    4.0029    0.7687 C   0  0  0  0  0
    2.5902    2.5179    0.8399 C   0  0  0  0  0
    3.3066    1.6473   -0.1976 C   0  0  0  0  0
    4.7741    1.4794    0.0519 C   0  0  0  0  0
    5.5106    2.3391    0.7495 N   0  0  0  0  0
    6.7586    1.8763    0.6376 C   0  0  0  0  0
    6.8462    0.7539   -0.0946 C   0  0  0  0  0
    5.5662    0.4427   -0.4554 N   0  0  0  0  0
    5.1849   -0.8054   -1.1065 C   0  0  0  0  0
    4.0881   -0.7010   -2.1317 C   0  0  0  0  0
    2.8738   -1.3712   -1.9303 C   0  0  0  0  0
    1.8162   -1.2229   -2.8337 C   0  0  0  0  0
    1.9520   -0.4564   -4.0024 C   0  0  0  0  0
    3.1955    0.1695   -4.2140 C   0  0  0  0  0
    4.2449    0.0596   -3.2936 C   0  0  0  0  0
    0.8264   -0.2639   -4.9537 C   0  0  0  0  0
    0.5669    1.0367   -5.4458 C   0  0  0  0  0
   -0.4833    1.3030   -6.3259 C   0  0  0  0  0
   -1.3314    0.2793   -6.7208 C   0  0  0  0  0
   -1.1146   -1.0133   -6.2432 C   0  0  0  0  0
   -0.0348   -1.3017   -5.3843 C   0  0  0  0  0
    0.1602   -2.7179   -4.9839 C   0  0  0  0  0
   -0.7667   -3.3602   -4.3797 O   0  0  0  0  0
    1.2559   -3.3350   -5.2116 O   0  0  0  0  0
    8.1550    0.4046   -0.1736 N   0  0  0  0  0
    8.9057    1.4104    0.4391 C   0  0  0  0  0
    8.0134    2.2972    1.0421 C   0  0  0  0  0
   10.3322    1.5517    0.3438 C   0  0  0  0  0
   11.0262    2.3017    1.0228 O   0  0  0  0  0
   10.7660    0.8624   -0.7477 O   0  0  0  0  0
   11.9451    1.4298   -1.3172 C   0  0  0  0  0
    0.5723   -5.0281   -4.1583 Na  0  0  0  0  0
    3.9600    4.2099    1.0445 H   0  0  0  0  0
    2.2896    4.5567    1.4695 H   0  0  0  0  0
    2.7481    4.4021   -0.2350 H   0  0  0  0  0
    1.5104    2.4131    0.6762 H   0  0  0  0  0
    2.7961    2.1449    1.8499 H   0  0  0  0  0
    3.1579    2.0707   -1.1985 H   0  0  0  0  0
    2.8205    0.6698   -0.1666 H   0  0  0  0  0
    4.9098   -1.4918   -0.2966 H   0  0  0  0  0
    6.0793   -1.2171   -1.5907 H   0  0  0  0  0
    2.7194   -1.9819   -1.0427 H   0  0  0  0  0
    0.8680   -1.7047   -2.6021 H   0  0  0  0  0
    3.3555    0.7674   -5.1096 H   0  0  0  0  0
    5.1744    0.5911   -3.4883 H   0  0  0  0  0
    1.1885    1.8716   -5.1284 H   0  0  0  0  0
   -0.6413    2.3143   -6.6928 H   0  0  0  0  0
   -2.1560    0.4795   -7.3974 H   0  0  0  0  0
   -1.7857   -1.8138   -6.5528 H   0  0  0  0  0
    8.5562   -0.3742   -0.6805 H   0  0  0  0  0
    8.2699    3.1920    1.5920 H   0  0  0  0  0
   12.1742    0.8827   -2.2349 H   0  0  0  0  0
   12.7940    1.3519   -0.6328 H   0  0  0  0  0
   11.7578    2.4755   -1.5863 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  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 51  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
M  CHG  2  24  -1  32   1
M  END

>  <Chemical Name>
CHEMBL1668010

>  <PubChem CID>
53323217

>  <Formula>
C24H22N3NaO4

>  <Molecular Weight>
439.447000

>  <IUPAC Name>
sodium;2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)[O-])NC(=C2)C(=O)OC.[Na+]

>  <Isomeric SMILES>
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)[O-])NC(=C2)C(=O)OC.[Na+]

>  <InChI Std. ID>
InChI=1S/C24H23N3O4.Na/c1-3-6-21-25-19-13-20(24(30)31-2)26-22(19)27(21)14-15-9-11-16(12-10-15)17-7-4-5-8-18(17)23(28)29;/h4-5,7-13,26H,3,6,14H2,1-2H3,(H,28,29);/q;+1/p-1

>  <InChI Key>
KFRMPQWTKVSBDW-UHFFFAOYSA-M

