
 CCK-A Agonist 20

 81 86  0  0  0  0  0  0  0  0999 V2000
    2.1441    0.3366    0.7169 C   0  0  0  0  0
    3.5692    0.6361    1.2104 C   0  0  0  0  0
    4.1213   -0.5679    1.9789 C   0  0  0  0  0
    4.5131    1.1163    0.1730 N   0  0  0  0  0
    4.2271    0.8387   -1.1878 C   0  0  0  0  0
    4.2540   -0.4737   -1.6628 C   0  0  0  0  0
    3.9015   -0.7432   -2.9878 C   0  0  0  0  0
    3.5275    0.2898   -3.8509 C   0  0  0  0  0
    3.4956    1.5999   -3.3744 C   0  0  0  0  0
    3.8366    1.8714   -2.0457 C   0  0  0  0  0
    3.1832   -0.1112   -5.1118 O   0  0  0  0  0
    3.1321    0.9033   -6.1077 C   0  0  0  0  0
    5.6045    1.9112    0.5783 C   0  0  0  0  0
    5.8310    2.1351    1.7718 O   0  0  0  0  0
    6.5725    2.3956   -0.5269 C   0  0  0  0  0
    7.6112    3.3266   -0.0394 N   0  0  0  0  0
    8.8533    2.7970    0.4341 C   0  0  0  0  0
    9.4073    1.6613   -0.1910 C   0  0  0  0  0
   10.5846    1.0664    0.2689 C   0  0  0  0  0
   11.2461    1.5996    1.3626 C   0  0  0  0  0
   10.7298    2.7314    1.9884 C   0  0  0  0  0
    9.5272    3.3326    1.5532 C   0  0  0  0  0
    9.0710    4.5378    2.1838 N   0  0  0  0  0
    9.2072    5.6498    1.3615 C   0  0  0  0  0
   10.0851    6.5074    1.5135 O   0  0  0  0  0
    8.1736    5.7855    0.2616 C   0  0  0  0  0
    7.1673    4.6385    0.1463 C   0  0  0  0  0
    5.9564    4.8929    0.0538 O   0  0  0  0  0
    7.3926    7.0698    0.6486 C   0  0  0  0  0
    8.9529    5.9854   -1.0602 C   0  0  0  0  0
    8.1359    6.2667   -2.2901 C   0  0  0  0  0
    7.6421    7.4981   -2.6772 C   0  0  0  0  0
    6.9873    7.3496   -3.8690 N   0  0  0  0  0
    7.0684    6.0456   -4.2960 C   0  0  0  0  0
    6.5781    5.4478   -5.4640 C   0  0  0  0  0
    6.8224    4.0840   -5.6456 C   0  0  0  0  0
    7.5326    3.3514   -4.6986 C   0  0  0  0  0
    8.0230    3.9688   -3.5428 C   0  0  0  0  0
    7.7828    5.3409   -3.3265 C   0  0  0  0  0
    9.1932    4.6632    3.6183 C   0  0  0  0  0
    9.2839    5.9211    4.2397 C   0  0  0  0  0
    9.3736    6.0476    5.6303 C   0  0  0  0  0
    9.3442    4.9172    6.4369 C   0  0  0  0  0
    9.1962    3.6637    5.8537 C   0  0  0  0  0
    9.1004    3.5409    4.4619 C   0  0  0  0  0
    1.7367    1.1763    0.1444 H   0  0  0  0  0
    1.4745    0.1616    1.5660 H   0  0  0  0  0
    2.1050   -0.5588    0.0880 H   0  0  0  0  0
    3.4690    1.4585    1.9317 H   0  0  0  0  0
    4.2634   -1.4332    1.3250 H   0  0  0  0  0
    3.4325   -0.8610    2.7789 H   0  0  0  0  0
    5.0864   -0.3386    2.4408 H   0  0  0  0  0
    4.5465   -1.2951   -1.0158 H   0  0  0  0  0
    3.9152   -1.7682   -3.3514 H   0  0  0  0  0
    3.1824    2.4316   -3.9967 H   0  0  0  0  0
    3.7577    2.8938   -1.6789 H   0  0  0  0  0
    2.8724    0.4244   -7.0568 H   0  0  0  0  0
    4.1116    1.3781   -6.2264 H   0  0  0  0  0
    2.3555    1.6443   -5.8932 H   0  0  0  0  0
    6.0145    2.9367   -1.2944 H   0  0  0  0  0
    7.0000    1.5172   -1.0109 H   0  0  0  0  0
    8.9659    1.2292   -1.0834 H   0  0  0  0  0
   10.9893    0.1955   -0.2415 H   0  0  0  0  0
   12.1725    1.1546    1.7161 H   0  0  0  0  0
   11.3002    3.1657    2.8081 H   0  0  0  0  0
    6.9310    6.9573    1.6389 H   0  0  0  0  0
    6.5844    7.2997   -0.0527 H   0  0  0  0  0
    8.0492    7.9464    0.6963 H   0  0  0  0  0
    9.5866    5.1103   -1.2542 H   0  0  0  0  0
    9.6599    6.8205   -0.9503 H   0  0  0  0  0
    7.7007    8.4703   -2.2040 H   0  0  0  0  0
    6.5288    8.0925   -4.3785 H   0  0  0  0  0
    6.0361    6.0205   -6.2094 H   0  0  0  0  0
    6.4622    3.5917   -6.5458 H   0  0  0  0  0
    7.7186    2.2930   -4.8622 H   0  0  0  0  0
    8.5940    3.3925   -2.8229 H   0  0  0  0  0
    9.2964    6.8434    3.6645 H   0  0  0  0  0
    9.4619    7.0352    6.0762 H   0  0  0  0  0
    9.4145    5.0157    7.5169 H   0  0  0  0  0
    9.1399    2.7770    6.4798 H   0  0  0  0  0
    8.9303    2.5470    4.0539 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  7  8  2  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 55  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 12 59  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 60  1  0  0  0
 15 61  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 19 20  2  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 21 22  2  0  0  0
 21 65  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 29 68  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 30 70  1  0  0  0
 31 39  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 34 39  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 73  1  0  0  0
 36 37  2  0  0  0
 36 74  1  0  0  0
 37 38  1  0  0  0
 37 75  1  0  0  0
 38 39  2  0  0  0
 38 76  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 77  1  0  0  0
 42 43  2  0  0  0
 42 78  1  0  0  0
 43 44  1  0  0  0
 43 79  1  0  0  0
 44 45  2  0  0  0
 44 80  1  0  0  0
 45 81  1  0  0  0
M  END

>  <Chemical Name>
CCK-A Agonist 20

>  <PubChem CID>
10817395

>  <Formula>
C37H36N4O4

>  <Molecular Weight>
600.719000

>  <IUPAC Name>
2-[3-(1H-indol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N(C1=CC=C(C=C1)OC)C(=O)CN2C3=CC=CC=C3N(C(=O)C(C2=O)(C)CC4=CNC5=CC=CC=C54)C6=CC=CC=C6

>  <Isomeric SMILES>
CC(C)N(C1=CC=C(C=C1)OC)C(=O)CN2C3=CC=CC=C3N(C(=O)C(C2=O)(C)CC4=CNC5=CC=CC=C54)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C37H36N4O4/c1-25(2)40(28-18-20-29(45-4)21-19-28)34(42)24-39-32-16-10-11-17-33(32)41(27-12-6-5-7-13-27)36(44)37(3,35(39)43)22-26-23-38-31-15-9-8-14-30(26)31/h5-21,23,25,38H,22,24H2,1-4H3

>  <InChI Key>
AHYNKYYQUAOMCJ-UHFFFAOYSA-N

