
 CHEMBL338123

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.0737    0.2190   -1.6234 C   0  0  0  0  0
    2.1584    0.1476   -0.5597 C   0  0  0  0  0
    3.1225    1.3281   -0.6650 C   0  0  0  0  0
    4.2365    1.2432    0.3824 C   0  0  0  0  0
    5.0810    2.4764    0.3504 C   0  0  0  0  0
    4.8311    3.5456    1.0720 N   0  0  0  0  0
    5.7467    4.4805    0.6850 C   0  0  0  0  0
    6.5898    4.0022   -0.3013 C   0  0  0  0  0
    6.2128    2.6672   -0.4242 N   0  0  0  0  0
    6.8904    1.6216   -1.1870 C   0  0  0  0  0
    8.1105    1.0404   -0.4899 C   0  0  0  0  0
    8.9601    0.1944   -1.2237 C   0  0  0  0  0
   10.1308   -0.3231   -0.6550 C   0  0  0  0  0
   10.4713   -0.0069    0.6654 C   0  0  0  0  0
    9.6058    0.7861    1.4227 C   0  0  0  0  0
    8.4360    1.2993    0.8526 C   0  0  0  0  0
   11.7423   -0.4575    1.2939 C   0  0  0  0  0
   11.9384   -0.4756    2.4970 O   0  0  0  0  0
   12.6510   -0.7471    0.3281 O   0  0  0  0  0
   13.9592   -1.0393    0.8219 C   0  0  0  0  0
    7.6804    4.5502   -1.0351 C   0  0  0  0  0
    7.8743    5.8551   -1.2978 C   0  0  0  0  0
    6.9885    7.0392   -0.9958 C   0  0  0  0  0
    5.8398    7.0352   -0.5958 O   0  0  0  0  0
    7.7166    8.1434   -1.3534 N   0  0  0  0  0
    8.9080    7.7897   -1.9380 C   0  0  0  0  0
    9.7413    8.5541   -2.4019 O   0  0  0  0  0
    8.9875    6.3931   -1.9297 N   0  0  0  0  0
   10.0176    5.7031   -2.6718 C   0  0  0  0  0
    9.6777    5.5099   -4.1413 C   0  0  0  0  0
   10.5025    4.9617   -5.1210 C   0  0  0  0  0
    9.8835    5.0009   -6.4148 C   0  0  0  0  0
    8.6247    5.5492   -6.3857 C   0  0  0  0  0
    8.1667    5.9942   -4.8111 S   0  0  0  0  0
   11.8790    4.4277   -4.8899 C   0  0  0  0  0
    7.2272    9.5010   -1.2454 C   0  0  0  0  0
    7.5682   10.1033    0.1166 C   0  0  0  0  0
    7.0106   11.5190    0.2485 C   0  0  0  0  0
    7.3525   12.1284    1.5982 C   0  0  0  0  0
    0.3846   -0.6251   -1.5198 H   0  0  0  0  0
    1.5072    0.1820   -2.6279 H   0  0  0  0  0
    0.4940    1.1434   -1.5335 H   0  0  0  0  0
    2.7075   -0.7947   -0.6668 H   0  0  0  0  0
    1.6886    0.1404    0.4309 H   0  0  0  0  0
    2.5621    2.2638   -0.5368 H   0  0  0  0  0
    3.5606    1.3618   -1.6706 H   0  0  0  0  0
    4.8365    0.3388    0.2408 H   0  0  0  0  0
    3.7901    1.1591    1.3813 H   0  0  0  0  0
    5.7435    5.4586    1.1474 H   0  0  0  0  0
    7.1785    2.0624   -2.1485 H   0  0  0  0  0
    6.1752    0.8232   -1.4040 H   0  0  0  0  0
    8.7236   -0.0612   -2.2558 H   0  0  0  0  0
   10.7727   -0.9654   -1.2531 H   0  0  0  0  0
    9.8466    1.0270    2.4574 H   0  0  0  0  0
    7.8016    1.9221    1.4823 H   0  0  0  0  0
   14.6529   -1.0069   -0.0231 H   0  0  0  0  0
   13.9791   -2.0434    1.2542 H   0  0  0  0  0
   14.2842   -0.2938    1.5551 H   0  0  0  0  0
    8.4412    3.8513   -1.3647 H   0  0  0  0  0
   10.2368    4.7379   -2.2047 H   0  0  0  0  0
   10.9371    6.2998   -2.6140 H   0  0  0  0  0
   10.3491    4.6525   -7.3294 H   0  0  0  0  0
    7.9505    5.7083   -7.2162 H   0  0  0  0  0
   12.1978    3.7927   -5.7233 H   0  0  0  0  0
   11.9154    3.8225   -3.9788 H   0  0  0  0  0
   12.5933    5.2513   -4.7941 H   0  0  0  0  0
    6.1403    9.4924   -1.3873 H   0  0  0  0  0
    7.6706   10.1038   -2.0456 H   0  0  0  0  0
    8.6570   10.1162    0.2507 H   0  0  0  0  0
    7.1612    9.4697    0.9147 H   0  0  0  0  0
    5.9211   11.5022    0.1274 H   0  0  0  0  0
    7.4158   12.1548   -0.5472 H   0  0  0  0  0
    6.9332   11.5323    2.4151 H   0  0  0  0  0
    6.9431   13.1407    1.6713 H   0  0  0  0  0
    8.4365   12.1889    1.7375 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  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 49  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 54  1  0  0  0
 16 55  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  2  0  0  0
 21 59  1  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 36  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 35  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 37 38  1  0  0  0
 37 69  1  0  0  0
 37 70  1  0  0  0
 38 39  1  0  0  0
 38 71  1  0  0  0
 38 72  1  0  0  0
 39 73  1  0  0  0
 39 74  1  0  0  0
 39 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338123

>  <PubChem CID>
10460186

>  <Formula>
C30H36N4O4S

>  <Molecular Weight>
548.702000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)OC)C=C3C(=O)N(C(=O)N3CC4=C(C=CS4)C)CCCC

>  <Isomeric SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)OC)/C=C\3/C(=O)N(C(=O)N3CC4=C(C=CS4)C)CCCC

>  <InChI Std. ID>
InChI=1S/C30H36N4O4S/c1-5-7-9-27-31-18-24(33(27)19-22-10-12-23(13-11-22)29(36)38-4)17-25-28(35)32(15-8-6-2)30(37)34(25)20-26-21(3)14-16-39-26/h10-14,16-18H,5-9,15,19-20H2,1-4H3/b25-17-

>  <InChI Key>
BMJBAOCXGKCHEL-UQQQWYQISA-N

