
 CHEMBL301147

 80 83  0  0  0  0  0  0  0  0999 V2000
   10.6095    5.3612    4.7181 C   0  0  0  0  0
   10.0174    4.2336    3.8860 C   0  0  0  0  0
   11.1089    3.4328    3.1703 C   0  0  0  0  0
   10.5578    2.2653    2.3398 C   0  0  0  0  0
    9.7232    2.7476    1.1951 C   0  0  0  0  0
   10.2157    3.4862    0.2231 N   0  0  0  0  0
    9.1658    3.8365   -0.5709 C   0  0  0  0  0
    7.9934    3.2695   -0.1103 C   0  0  0  0  0
    8.3603    2.5591    1.0265 N   0  0  0  0  0
    7.4602    1.8921    1.9708 C   0  0  0  0  0
    6.8609    0.6183    1.4258 C   0  0  0  0  0
    7.6452   -0.5103    1.1560 C   0  0  0  0  0
    7.0854   -1.6318    0.5288 C   0  0  0  0  0
    5.7446   -1.6268    0.1299 C   0  0  0  0  0
    4.9369   -0.5549    0.5011 C   0  0  0  0  0
    5.4869    0.5499    1.1578 C   0  0  0  0  0
    5.2909   -2.6954   -0.6719 N   0  0  0  0  0
    4.2073   -2.6488   -1.5478 C   0  0  0  0  0
    3.4908   -1.6670   -1.7297 O   0  0  0  0  0
    3.9904   -3.9587   -2.3202 C   0  0  0  0  0
    2.5456   -4.0992   -2.8486 C   0  0  0  0  0
    1.4763   -4.4690   -1.8332 C   0  0  0  0  0
    1.4300   -3.9321   -0.5383 C   0  0  0  0  0
    0.3893   -4.2510    0.3366 C   0  0  0  0  0
   -0.6337   -5.0987   -0.0722 C   0  0  0  0  0
   -0.6183   -5.6253   -1.3602 C   0  0  0  0  0
    0.4250   -5.3101   -2.2343 C   0  0  0  0  0
    4.9948   -4.0290   -3.3934 N   0  0  0  0  0
    4.8945   -3.4909   -4.6509 C   0  0  0  0  0
    6.0961   -3.6828   -5.2982 C   0  0  0  0  0
    6.9827   -4.3295   -4.3932 C   0  0  0  0  0
    6.2454   -4.5787   -3.2455 C   0  0  0  0  0
    8.3856   -4.6662   -4.6106 C   0  0  0  0  0
    8.9195   -4.6560   -5.7120 O   0  0  0  0  0
    9.0199   -4.9619   -3.4373 O   0  0  0  0  0
   10.4068   -5.3085   -3.5351 C   0  0  0  0  0
   10.5307   -6.8160   -3.6261 C   0  0  0  0  0
    6.6145    3.4106   -0.6641 C   0  0  0  0  0
    6.4671    2.6480   -1.9672 C   0  0  0  0  0
    6.8072    3.0738   -3.0613 O   0  0  0  0  0
    5.9004    1.4358   -1.7422 O   0  0  0  0  0
    5.6953    0.5818   -2.8721 C   0  0  0  0  0
    9.3591    4.8899   -1.8930 Cl  0  0  0  0  0
    9.8134    5.9162    5.2243 H   0  0  0  0  0
   11.1639    6.0643    4.0878 H   0  0  0  0  0
   11.2909    4.9718    5.4809 H   0  0  0  0  0
    9.3221    4.6676    3.1588 H   0  0  0  0  0
    9.4365    3.5701    4.5363 H   0  0  0  0  0
   11.8067    3.0300    3.9149 H   0  0  0  0  0
   11.6915    4.1058    2.5276 H   0  0  0  0  0
   10.0328    1.5586    2.9858 H   0  0  0  0  0
   11.4082    1.7130    1.9195 H   0  0  0  0  0
    6.6843    2.6231    2.2260 H   0  0  0  0  0
    7.9901    1.6769    2.9011 H   0  0  0  0  0
    8.7079   -0.5162    1.3907 H   0  0  0  0  0
    7.7335   -2.4724    0.2925 H   0  0  0  0  0
    3.8795   -0.5279    0.2537 H   0  0  0  0  0
    4.8319    1.3876    1.3877 H   0  0  0  0  0
    5.9485   -3.4545   -0.7990 H   0  0  0  0  0
    4.2015   -4.8038   -1.6510 H   0  0  0  0  0
    2.5481   -4.8814   -3.6216 H   0  0  0  0  0
    2.2184   -3.1781   -3.3490 H   0  0  0  0  0
    2.1741   -3.2305   -0.1791 H   0  0  0  0  0
    0.3713   -3.8169    1.3333 H   0  0  0  0  0
   -1.4492   -5.3336    0.6063 H   0  0  0  0  0
   -1.4266   -6.2722   -1.6904 H   0  0  0  0  0
    0.3989   -5.7176   -3.2435 H   0  0  0  0  0
    3.9928   -2.9988   -4.9937 H   0  0  0  0  0
    6.3334   -3.3559   -6.3039 H   0  0  0  0  0
    6.5391   -5.0809   -2.3326 H   0  0  0  0  0
   10.8939   -4.9504   -2.6219 H   0  0  0  0  0
   10.8986   -4.8118   -4.3786 H   0  0  0  0  0
   10.0422   -7.2914   -2.7686 H   0  0  0  0  0
   11.5797   -7.1218   -3.6495 H   0  0  0  0  0
   10.0313   -7.1925   -4.5245 H   0  0  0  0  0
    6.4003    4.4646   -0.8796 H   0  0  0  0  0
    5.8358    3.1054    0.0374 H   0  0  0  0  0
    6.2068   -0.3660   -2.6817 H   0  0  0  0  0
    6.0645    0.9956   -3.8134 H   0  0  0  0  0
    4.6233    0.3909   -2.9648 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4 51  1  0  0  0
  4 52  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 43  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 13 14  2  0  0  0
 13 56  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 57  1  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 24 25  2  0  0  0
 24 64  1  0  0  0
 25 26  1  0  0  0
 25 65  1  0  0  0
 26 27  2  0  0  0
 26 66  1  0  0  0
 27 67  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 29 68  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 70  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 71  1  0  0  0
 36 72  1  0  0  0
 37 73  1  0  0  0
 37 74  1  0  0  0
 37 75  1  0  0  0
 38 39  1  0  0  0
 38 76  1  0  0  0
 38 77  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 42 78  1  0  0  0
 42 79  1  0  0  0
 42 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL301147

>  <PubChem CID>
44293940

>  <Formula>
C33H37ClN4O5

>  <Molecular Weight>
605.132000

>  <IUPAC Name>
ethyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-3-carboxylate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)C(CC3=CC=CC=C3)N4C=CC(=C4)C(=O)OCC)CC(=O)OC)Cl

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)[C@H](CC3=CC=CC=C3)N4C=CC(=C4)C(=O)OCC)CC(=O)OC)Cl

>  <InChI Std. ID>
InChI=1S/C33H37ClN4O5/c1-4-6-12-29-36-31(34)27(20-30(39)42-3)38(29)21-24-13-15-26(16-14-24)35-32(40)28(19-23-10-8-7-9-11-23)37-18-17-25(22-37)33(41)43-5-2/h7-11,13-18,22,28H,4-6,12,19-21H2,1-3H3,(H,35,40)/t28-/m0/s1

>  <InChI Key>
DDEOOVQJXFDRHJ-NDEPHWFRSA-N

