
 CCK-A Agonist 34

 77 82  0  0  0  0  0  0  0  0999 V2000
    5.4139    5.8176    5.2040 C   0  0  0  0  0
    5.3837    6.0336    3.6862 C   0  0  0  0  0
    6.1463    7.3033    3.3010 C   0  0  0  0  0
    5.8316    4.8417    2.9361 N   0  0  0  0  0
    5.0092    4.4411    1.8523 C   0  0  0  0  0
    4.1903    3.3189    1.9793 C   0  0  0  0  0
    3.4891    2.8447    0.8683 C   0  0  0  0  0
    3.6103    3.4826   -0.3699 C   0  0  0  0  0
    4.3906    4.6326   -0.4794 C   0  0  0  0  0
    5.0938    5.1122    0.6296 C   0  0  0  0  0
    2.9124    2.9017   -1.3936 O   0  0  0  0  0
    3.4064    3.1693   -2.7037 C   0  0  0  0  0
    7.0958    4.2537    3.1422 C   0  0  0  0  0
    7.8870    4.6430    4.0025 O   0  0  0  0  0
    7.3875    2.9924    2.2918 C   0  0  0  0  0
    8.7667    2.4877    2.3639 N   0  0  0  0  0
    9.0637    1.2664    3.0480 C   0  0  0  0  0
    8.0646    0.2619    3.0964 C   0  0  0  0  0
    8.2622   -0.9682    3.7248 C   0  0  0  0  0
    9.4687   -1.2345    4.3365 C   0  0  0  0  0
   10.4699   -0.2666    4.3115 C   0  0  0  0  0
   10.3031    0.9943    3.6753 C   0  0  0  0  0
   11.4428    1.8732    3.6759 N   0  0  0  0  0
   11.8747    2.6121    2.5793 C   0  0  0  0  0
   12.9342    3.2521    2.5550 O   0  0  0  0  0
   11.0345    2.6231    1.3348 C   0  0  0  0  0
    9.6758    3.2075    1.6063 C   0  0  0  0  0
    9.3658    4.2747    1.0632 O   0  0  0  0  0
   11.0619    1.3148    0.5344 C   0  0  0  0  0
   10.2664    1.3843   -0.7325 C   0  0  0  0  0
    9.1342    0.7489   -1.1831 C   0  0  0  0  0
    8.4103   -0.2309   -0.5050 C   0  0  0  0  0
    7.2716   -0.6458   -1.2305 C   0  0  0  0  0
    6.9156   -0.1261   -2.5111 C   0  0  0  0  0
    7.6775    0.8529   -3.1751 C   0  0  0  0  0
    8.8214    1.3008   -2.4838 C   0  0  0  0  0
    9.7596    2.2060   -2.8104 N   0  0  0  0  0
   10.5954    2.2381   -1.7574 N   0  0  0  0  0
    7.3120    1.3115   -4.3775 F   0  0  0  0  0
   12.2288    1.8831    4.8820 C   0  0  0  0  0
   11.6023    2.0654    6.1266 C   0  0  0  0  0
   12.3486    2.0720    7.3071 C   0  0  0  0  0
   13.7288    1.8816    7.2609 C   0  0  0  0  0
   14.3639    1.7006    6.0355 C   0  0  0  0  0
   13.6215    1.7147    4.8515 C   0  0  0  0  0
    4.9263    4.8761    5.4740 H   0  0  0  0  0
    4.8875    6.6305    5.7147 H   0  0  0  0  0
    6.4330    5.7961    5.5979 H   0  0  0  0  0
    4.3256    6.1983    3.4294 H   0  0  0  0  0
    7.2151    7.2136    3.5061 H   0  0  0  0  0
    5.7642    8.1632    3.8597 H   0  0  0  0  0
    6.0268    7.5244    2.2386 H   0  0  0  0  0
    4.1086    2.7971    2.9292 H   0  0  0  0  0
    2.8636    1.9599    0.9585 H   0  0  0  0  0
    4.4832    5.1725   -1.4165 H   0  0  0  0  0
    5.7385    5.9792    0.5144 H   0  0  0  0  0
    2.8853    2.5031   -3.3987 H   0  0  0  0  0
    4.4791    2.9551   -2.7774 H   0  0  0  0  0
    3.1880    4.1982   -3.0032 H   0  0  0  0  0
    7.1766    3.1941    1.2355 H   0  0  0  0  0
    6.6705    2.2513    2.6449 H   0  0  0  0  0
    7.1194    0.3728    2.5749 H   0  0  0  0  0
    7.4772   -1.7186    3.7126 H   0  0  0  0  0
    9.6472   -2.1925    4.8163 H   0  0  0  0  0
   11.4219   -0.5345    4.7716 H   0  0  0  0  0
   11.5201    3.3735    0.6885 H   0  0  0  0  0
   10.7306    0.4558    1.1213 H   0  0  0  0  0
   12.1050    1.0834    0.2752 H   0  0  0  0  0
    8.6710   -0.6508    0.4561 H   0  0  0  0  0
    6.6281   -1.4097   -0.7930 H   0  0  0  0  0
    6.0210   -0.5017   -3.0047 H   0  0  0  0  0
   11.3739    2.8907   -1.7987 H   0  0  0  0  0
   10.5318    2.2438    6.1829 H   0  0  0  0  0
   11.8535    2.2387    8.2616 H   0  0  0  0  0
   14.3095    1.8865    8.1804 H   0  0  0  0  0
   15.4392    1.5551    5.9967 H   0  0  0  0  0
   14.1432    1.5654    3.9079 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 38  1  0  0  0
 30 31  2  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 33 70  1  0  0  0
 34 35  2  0  0  0
 34 71  1  0  0  0
 35 36  1  0  0  0
 35 39  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 72  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 34

>  <PubChem CID>
10603714

>  <Formula>
C35H32FN5O4

>  <Molecular Weight>
605.670000

>  <IUPAC Name>
2-[3-[(7-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=CC=C(C5=NN4)F)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=CC=C(C5=NN4)F)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)27(34(39)43)20-29-26-12-9-13-28(36)33(26)38-37-29/h4-19,22,27H,20-21H2,1-3H3,(H,37,38)

>  <InChI Key>
AHKXHAMSXLISEI-UHFFFAOYSA-N

