
 CHEMBL432266

 78 84  0  0  0  0  0  0  0  0999 V2000
    0.2193    4.0806   -2.9783 C   0  0  0  0  0
    0.2263    4.3930   -4.4818 C   0  0  0  0  0
    0.6982    3.2146   -5.3453 C   0  0  0  0  0
    2.0802    2.7233   -4.8961 C   0  0  0  0  0
    2.2250    2.6268   -3.3811 C   0  0  0  0  0
    0.8874    2.7382   -2.6442 C   0  0  0  0  0
   -0.0285    1.5353   -2.9450 C   0  0  0  0  0
   -0.9289    1.7364   -4.0811 N   0  0  0  0  0
   -0.3311    2.0701   -5.3753 C   0  0  0  0  0
   -2.3004    1.4642   -4.0595 C   0  0  0  0  0
   -2.9772    1.5035   -5.0914 O   0  0  0  0  0
   -2.9425    1.0634   -2.7143 C   0  0  0  0  0
   -4.4039    0.9544   -2.8181 N   0  0  0  0  0
   -5.0158   -0.2778   -3.2417 C   0  0  0  0  0
   -4.2418   -1.2355   -3.9298 C   0  0  0  0  0
   -4.7964   -2.4146   -4.4374 C   0  0  0  0  0
   -6.1480   -2.6710   -4.2753 C   0  0  0  0  0
   -6.9343   -1.7664   -3.5690 C   0  0  0  0  0
   -6.3736   -0.5973   -3.0129 C   0  0  0  0  0
   -7.2719    0.2221   -2.1375 C   0  0  0  0  0
   -7.3682    1.5090   -2.1887 N   0  0  0  0  0
   -6.5679    2.1921   -3.1877 C   0  0  0  0  0
   -5.0947    2.1704   -2.7069 C   0  0  0  0  0
   -4.5508    3.1908   -2.2600 O   0  0  0  0  0
   -7.0236    3.5616   -3.1955 N   0  0  0  0  0
   -7.0148    4.2805   -4.3628 C   0  0  0  0  0
   -6.9892    3.7377   -5.4610 O   0  0  0  0  0
   -7.0329    5.6372   -4.1320 N   0  0  0  0  0
   -7.1011    6.6208   -5.1397 C   0  0  0  0  0
   -7.7132    6.3946   -6.3747 C   0  0  0  0  0
   -7.7391    7.3959   -7.3453 C   0  0  0  0  0
   -7.1375    8.6278   -7.0918 C   0  0  0  0  0
   -6.5164    8.8736   -5.8594 C   0  0  0  0  0
   -6.5314    7.8712   -4.8759 C   0  0  0  0  0
   -5.8236   10.1298   -5.6134 C   0  0  0  0  0
   -5.9107   11.2234   -6.3925 N   0  0  0  0  0
   -5.0657   12.0404   -5.7484 N   0  0  0  0  0
   -4.4788   11.5409   -4.6564 N   0  0  0  0  0
   -4.9600   10.3112   -4.5547 N   0  0  0  0  0
   -8.1676   -0.4658   -1.1545 C   0  0  0  0  0
   -9.4436    0.0715   -0.9253 C   0  0  0  0  0
  -10.3256   -0.5563   -0.0431 C   0  0  0  0  0
   -9.9388   -1.7212    0.6187 C   0  0  0  0  0
   -8.6639   -2.2485    0.4113 C   0  0  0  0  0
   -7.7821   -1.6154   -0.4634 C   0  0  0  0  0
   -6.5558   -2.1367   -0.6121 F   0  0  0  0  0
    0.7467    4.8879   -2.4542 H   0  0  0  0  0
   -0.8082    4.0987   -2.5941 H   0  0  0  0  0
   -0.7721    4.7208   -4.7963 H   0  0  0  0  0
    0.8936    5.2467   -4.6579 H   0  0  0  0  0
    0.8062    3.5637   -6.3812 H   0  0  0  0  0
    2.3061    1.7528   -5.3546 H   0  0  0  0  0
    2.8469    3.4124   -5.2735 H   0  0  0  0  0
    2.7359    1.6933   -3.1161 H   0  0  0  0  0
    2.8842    3.4354   -3.0382 H   0  0  0  0  0
    1.1082    2.7158   -1.5689 H   0  0  0  0  0
    0.5577    0.6304   -3.1468 H   0  0  0  0  0
   -0.6029    1.3223   -2.0413 H   0  0  0  0  0
   -1.1176    2.3589   -6.0818 H   0  0  0  0  0
    0.1144    1.1508   -5.7746 H   0  0  0  0  0
   -2.6953    1.8301   -1.9720 H   0  0  0  0  0
   -2.5243    0.1153   -2.3602 H   0  0  0  0  0
   -3.1904   -1.0726   -4.1480 H   0  0  0  0  0
   -4.1693   -3.1147   -4.9850 H   0  0  0  0  0
   -6.5877   -3.5746   -4.6894 H   0  0  0  0  0
   -7.9916   -1.9902   -3.4449 H   0  0  0  0  0
   -6.6572    1.7614   -4.1907 H   0  0  0  0  0
   -6.8844    4.0428   -2.3246 H   0  0  0  0  0
   -6.6541    5.9214   -3.2413 H   0  0  0  0  0
   -8.1874    5.4422   -6.5986 H   0  0  0  0  0
   -8.2144    7.2057   -8.3039 H   0  0  0  0  0
   -7.1408    9.3885   -7.8700 H   0  0  0  0  0
   -6.0525    8.0545   -3.9167 H   0  0  0  0  0
   -4.8778   12.9862   -6.0686 H   0  0  0  0  0
   -9.7569    0.9785   -1.4401 H   0  0  0  0  0
  -11.3138   -0.1337    0.1250 H   0  0  0  0  0
  -10.6279   -2.2119    1.3018 H   0  0  0  0  0
   -8.3487   -3.1489    0.9299 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  5 55  1  0  0  0
  6  7  1  0  0  0
  6 56  1  0  0  0
  7  8  1  0  0  0
  7 57  1  0  0  0
  7 58  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 59  1  0  0  0
  9 60  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 61  1  0  0  0
 12 62  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 63  1  0  0  0
 16 17  2  0  0  0
 16 64  1  0  0  0
 17 18  1  0  0  0
 17 65  1  0  0  0
 18 19  2  0  0  0
 18 66  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 67  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 68  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 69  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 70  1  0  0  0
 31 32  2  0  0  0
 31 71  1  0  0  0
 32 33  1  0  0  0
 32 72  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 73  1  0  0  0
 35 36  2  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 74  1  0  0  0
 38 39  2  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 75  1  0  0  0
 42 43  2  0  0  0
 42 76  1  0  0  0
 43 44  1  0  0  0
 43 77  1  0  0  0
 44 45  2  0  0  0
 44 78  1  0  0  0
 45 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL432266

>  <PubChem CID>
9960703

>  <Formula>
C33H32FN9O3

>  <Molecular Weight>
621.677000

>  <IUPAC Name>
1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2CCC1CN(C2)C(=O)CN3C4=CC=CC=C4C(=NC(C3=O)NC(=O)NC5=CC=CC(=C5)C6=NNN=N6)C7=CC=CC=C7F

>  <Isomeric SMILES>
C1CC2CCC1CN(C2)C(=O)CN3C4=CC=CC=C4C(=NC(C3=O)NC(=O)NC5=CC=CC(=C5)C6=NNN=N6)C7=CC=CC=C7F

>  <InChI Std. ID>
InChI=1S/C33H32FN9O3/c34-26-10-3-1-8-24(26)29-25-9-2-4-11-27(25)43(19-28(44)42-17-20-12-13-21(18-42)15-14-20)32(45)31(36-29)37-33(46)35-23-7-5-6-22(16-23)30-38-40-41-39-30/h1-11,16,20-21,31H,12-15,17-19H2,(H2,35,37,46)(H,38,39,40,41)

>  <InChI Key>
AGMNHLBQRZHCJL-UHFFFAOYSA-N

