
 CCK-A Agonist 31

 77 82  0  0  0  0  0  0  0  0999 V2000
    3.8259    0.8865    6.1082 C   0  0  0  0  0
    3.6143    2.3997    5.9859 C   0  0  0  0  0
    3.9013    3.1024    7.3149 C   0  0  0  0  0
    4.3727    2.9858    4.8526 N   0  0  0  0  0
    3.7697    4.1280    4.2421 C   0  0  0  0  0
    2.5322    4.0185    3.6068 C   0  0  0  0  0
    1.9641    5.1341    2.9848 C   0  0  0  0  0
    2.6261    6.3655    2.9967 C   0  0  0  0  0
    3.8296    6.4939    3.6848 C   0  0  0  0  0
    4.4008    5.3789    4.3020 C   0  0  0  0  0
    1.9978    7.3777    2.3244 O   0  0  0  0  0
    2.8625    8.3918    1.8160 C   0  0  0  0  0
    5.7639    2.7908    4.7506 C   0  0  0  0  0
    6.4492    2.3638    5.6797 O   0  0  0  0  0
    6.3295    3.0004    3.3144 C   0  0  0  0  0
    7.7662    2.7183    3.1235 N   0  0  0  0  0
    8.2877    1.4662    3.5616 C   0  0  0  0  0
    7.4884    0.3133    3.4284 C   0  0  0  0  0
    7.9377   -0.9395    3.8479 C   0  0  0  0  0
    9.1963   -1.0666    4.4138 C   0  0  0  0  0
    9.9959    0.0633    4.5751 C   0  0  0  0  0
    9.5554    1.3437    4.1704 C   0  0  0  0  0
   10.4254    2.4527    4.4377 N   0  0  0  0  0
   10.7822    3.3808    3.4551 C   0  0  0  0  0
   11.6785    4.2236    3.5602 O   0  0  0  0  0
    9.9837    3.4061    2.1792 C   0  0  0  0  0
    8.5284    3.6859    2.4900 C   0  0  0  0  0
    8.0428    4.7645    2.1208 O   0  0  0  0  0
   10.2307    2.2776    1.1782 C   0  0  0  0  0
   11.6021    2.2484    0.5661 C   0  0  0  0  0
   12.4025    1.2133    0.1383 C   0  0  0  0  0
   13.5751    1.7976   -0.4645 C   0  0  0  0  0
   13.4936    3.1325   -0.3813 N   0  0  0  0  0
   12.3311    3.3719    0.2531 N   0  0  0  0  0
   14.5781    0.9883   -1.0303 C   0  0  0  0  0
   14.3254   -0.4002   -0.9444 C   0  0  0  0  0
   13.1558   -0.9492   -0.3379 C   0  0  0  0  0
   12.1447   -0.1534    0.2244 C   0  0  0  0  0
   11.0551   -0.6905    0.7801 F   0  0  0  0  0
   10.8366    2.6222    5.8202 C   0  0  0  0  0
   12.0026    3.3116    6.1811 C   0  0  0  0  0
   12.3256    3.5540    7.5227 C   0  0  0  0  0
   11.4911    3.1032    8.5385 C   0  0  0  0  0
   10.3350    2.4067    8.2141 C   0  0  0  0  0
   10.0103    2.1739    6.8730 C   0  0  0  0  0
    3.6464    0.3901    5.1485 H   0  0  0  0  0
    3.1345    0.4623    6.8438 H   0  0  0  0  0
    4.8396    0.6322    6.4310 H   0  0  0  0  0
    2.5451    2.5328    5.7756 H   0  0  0  0  0
    3.1807    2.7839    8.0756 H   0  0  0  0  0
    3.8199    4.1909    7.2142 H   0  0  0  0  0
    4.9025    2.8763    7.6903 H   0  0  0  0  0
    2.0159    3.0642    3.5492 H   0  0  0  0  0
    1.0144    5.0413    2.4674 H   0  0  0  0  0
    4.3417    7.4467    3.7656 H   0  0  0  0  0
    5.3340    5.5084    4.8468 H   0  0  0  0  0
    3.7363    7.9638    1.3126 H   0  0  0  0  0
    3.1660    9.0764    2.6131 H   0  0  0  0  0
    2.3014    8.9671    1.0736 H   0  0  0  0  0
    6.1377    4.0326    3.0231 H   0  0  0  0  0
    5.7634    2.3761    2.6147 H   0  0  0  0  0
    6.5059    0.3557    2.9682 H   0  0  0  0  0
    7.3043   -1.8138    3.7255 H   0  0  0  0  0
    9.5576   -2.0404    4.7366 H   0  0  0  0  0
   10.9820   -0.0586    5.0224 H   0  0  0  0  0
   10.3018    4.3341    1.6759 H   0  0  0  0  0
    9.5081    2.3712    0.3552 H   0  0  0  0  0
   10.0414    1.2993    1.6197 H   0  0  0  0  0
   12.0950    4.3430    0.4340 H   0  0  0  0  0
   15.4631    1.4023   -1.4944 H   0  0  0  0  0
   15.0614   -1.0866   -1.3645 H   0  0  0  0  0
   13.0359   -2.0306   -0.3102 H   0  0  0  0  0
   12.7063    3.6729    5.4356 H   0  0  0  0  0
   13.2307    4.1071    7.7661 H   0  0  0  0  0
   11.7363    3.3042    9.5783 H   0  0  0  0  0
    9.6644    2.0630    8.9979 H   0  0  0  0  0
    9.0588    1.6821    6.6749 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 29  1  0  0  0
 26 66  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 67  1  0  0  0
 29 68  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 38  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 34 69  1  0  0  0
 35 36  2  0  0  0
 35 70  1  0  0  0
 36 37  1  0  0  0
 36 71  1  0  0  0
 37 38  2  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 73  1  0  0  0
 42 43  2  0  0  0
 42 74  1  0  0  0
 43 44  1  0  0  0
 43 75  1  0  0  0
 44 45  2  0  0  0
 44 76  1  0  0  0
 45 77  1  0  0  0
M  END

>  <Chemical Name>
CCK-A Agonist 31

>  <PubChem CID>
10603713

>  <Formula>
C35H32FN5O4

>  <Molecular Weight>
605.670000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)N(C1=CC=C(C=C1)OC)C(=O)CN2C3=CC=CC=C3N(C(=O)C(C2=O)CC4=C5C(=NN4)C=CC=C5F)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)CC4=C5C(=NN4)C=CC=C5F)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C35H32FN5O4/c1-22(2)40(24-16-18-25(45-3)19-17-24)32(42)21-39-30-14-7-8-15-31(30)41(23-10-5-4-6-11-23)35(44)26(34(39)43)20-29-33-27(36)12-9-13-28(33)37-38-29/h4-19,22,26H,20-21H2,1-3H3,(H,37,38)

>  <InChI Key>
DYFJGOOJNUUTLF-UHFFFAOYSA-N

