
 CHEMBL125937

 59 61  0  0  0  0  0  0  0  0999 V2000
    1.1982   -0.0068   -1.3664 C   0  0  0  0  0
    2.3737   -0.0165   -0.4009 C   0  0  0  0  0
    3.1081    1.3226   -0.4106 C   0  0  0  0  0
    4.3315    1.3113    0.5133 C   0  0  0  0  0
    5.0457    2.6240    0.4364 C   0  0  0  0  0
    4.6004    3.7181    1.0217 N   0  0  0  0  0
    5.4215    4.7240    0.6136 C   0  0  0  0  0
    6.4034    4.2553   -0.2323 C   0  0  0  0  0
    6.2000    2.8855   -0.2900 N   0  0  0  0  0
    7.0822    1.8811   -0.8771 C   0  0  0  0  0
    6.8564    1.6526   -2.3538 C   0  0  0  0  0
    7.5897    2.3751   -3.3091 C   0  0  0  0  0
    7.3935    2.1656   -4.6770 C   0  0  0  0  0
    6.4747    1.2043   -5.1082 C   0  0  0  0  0
    5.7376    0.4790   -4.1680 C   0  0  0  0  0
    5.9333    0.6971   -2.8015 C   0  0  0  0  0
    6.2256    0.9479   -6.5476 C   0  0  0  0  0
    5.1346    0.6265   -6.9840 O   0  0  0  0  0
    7.3288    1.0603   -7.3169 O   0  0  0  0  0
    7.3364    4.9559   -1.0282 C   0  0  0  0  0
    8.6494    5.0552   -0.7848 C   0  0  0  0  0
    9.4516    4.4146    0.3141 C   0  0  0  0  0
    9.0789    3.6212    1.1560 O   0  0  0  0  0
   10.7273    4.8598    0.1249 N   0  0  0  0  0
   10.8265    5.6811   -0.9653 C   0  0  0  0  0
   11.8527    6.2116   -1.3560 O   0  0  0  0  0
    9.5555    5.7889   -1.5326 N   0  0  0  0  0
    9.2686    6.6734   -2.6449 C   0  0  0  0  0
    8.9232    8.0847   -2.1663 C   0  0  0  0  0
    8.5757    9.0046   -3.3351 C   0  0  0  0  0
    8.2905   10.4208   -2.8604 C   0  0  0  0  0
    0.6740   -0.9670   -1.3372 H   0  0  0  0  0
    1.5371    0.1634   -2.3936 H   0  0  0  0  0
    0.4825    0.7799   -1.1070 H   0  0  0  0  0
    3.0608   -0.8230   -0.6813 H   0  0  0  0  0
    2.0100   -0.2336    0.6099 H   0  0  0  0  0
    2.4181    2.1183   -0.1005 H   0  0  0  0  0
    3.4153    1.5651   -1.4353 H   0  0  0  0  0
    4.9853    0.4708    0.2691 H   0  0  0  0  0
    4.0029    1.1536    1.5482 H   0  0  0  0  0
    5.2393    5.7477    0.9143 H   0  0  0  0  0
    6.9699    0.9458   -0.3193 H   0  0  0  0  0
    8.1170    2.1867   -0.7042 H   0  0  0  0  0
    8.3273    3.1104   -2.9975 H   0  0  0  0  0
    7.9447    2.7773   -5.3865 H   0  0  0  0  0
    5.0076   -0.2592   -4.4974 H   0  0  0  0  0
    5.3582    0.1041   -2.0943 H   0  0  0  0  0
    8.1688    1.1242   -6.8269 H   0  0  0  0  0
    6.8986    5.5093   -1.8541 H   0  0  0  0  0
   11.5096    4.6038    0.7018 H   0  0  0  0  0
    8.4624    6.2498   -3.2539 H   0  0  0  0  0
   10.1581    6.7179   -3.2845 H   0  0  0  0  0
    9.7722    8.4988   -1.6080 H   0  0  0  0  0
    8.0787    8.0461   -1.4671 H   0  0  0  0  0
    7.6962    8.6175   -3.8627 H   0  0  0  0  0
    9.4029    9.0264   -4.0539 H   0  0  0  0  0
    7.4557   10.4378   -2.1524 H   0  0  0  0  0
    8.0297   11.0607   -3.7091 H   0  0  0  0  0
    9.1676   10.8522   -2.3673 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 20  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 19  1  0  0  0
 17 18  2  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 27  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL125937

>  <PubChem CID>
10342301

>  <Formula>
C23H28N4O4

>  <Molecular Weight>
424.501000

>  <IUPAC Name>
4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C3C(=O)NC(=O)N3CCCC

>  <Isomeric SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C\3/C(=O)NC(=O)N3CCCC

>  <InChI Std. ID>
InChI=1S/C23H28N4O4/c1-3-5-7-20-24-14-18(13-19-21(28)25-23(31)26(19)12-6-4-2)27(20)15-16-8-10-17(11-9-16)22(29)30/h8-11,13-14H,3-7,12,15H2,1-2H3,(H,29,30)(H,25,28,31)/b19-13-

>  <InChI Key>
AUXPIJYABCNQJF-UYRXBGFRSA-N

