
 CHEMBL45805

 77 83  0  0  0  0  0  0  0  0999 V2000
    1.2711   -0.2722   -0.7088 C   0  0  0  0  0
    2.2138    0.1065   -1.8417 C   0  0  0  0  0
    2.7988    1.5166   -1.7150 C   0  0  0  0  0
    3.7110    1.6796   -0.5013 C   0  0  0  0  0
    4.2653    3.0958   -0.3836 C   0  0  0  0  0
    5.3789    3.3235   -1.0100 N   0  0  0  0  0
    5.9792    4.5800   -0.9025 C   0  0  0  0  0
    5.4056    5.6115   -0.1811 C   0  0  0  0  0
    6.0492    6.8509   -0.0295 C   0  0  0  0  0
    7.3086    7.0913   -0.5999 C   0  0  0  0  0
    7.8853    6.0299   -1.3277 C   0  0  0  0  0
    7.2239    4.8017   -1.4871 C   0  0  0  0  0
    8.0894    8.3898   -0.3392 C   0  0  0  0  0
    7.2757    9.6422    0.0203 C   0  0  0  0  0
    7.6789   10.0030    1.4360 C   0  0  0  0  0
    6.7367    9.5125    2.5385 C   0  0  0  0  0
    7.5308    8.4737    3.3082 C   0  0  0  0  0
    8.9681    8.8729    3.0333 C   0  0  0  0  0
    8.9765    9.3412    1.6371 N   0  0  0  0  0
    8.8848    8.1157    0.8322 O   0  0  0  0  0
    9.0619    8.7174   -1.4939 C   0  0  0  0  0
   10.2556    8.4618   -1.5654 O   0  0  0  0  0
    8.4586    9.2855   -2.5673 O   0  0  0  0  0
    4.1202    5.3454    0.4807 C   0  0  0  0  0
    3.5864    6.2554    1.1105 O   0  0  0  0  0
    3.6006    4.0565    0.3593 N   0  0  0  0  0
    2.3787    3.8020    1.1297 C   0  0  0  0  0
    1.0865    3.9218    0.3498 C   0  0  0  0  0
    0.0301    3.0472    0.6357 C   0  0  0  0  0
   -1.1803    3.1328   -0.0598 C   0  0  0  0  0
   -1.3863    4.1101   -1.0456 C   0  0  0  0  0
   -0.3478    5.0221   -1.2842 C   0  0  0  0  0
    0.8714    4.9284   -0.6001 C   0  0  0  0  0
   -2.6686    4.1762   -1.7796 C   0  0  0  0  0
   -3.8561    4.3308   -1.0274 C   0  0  0  0  0
   -5.1113    4.4007   -1.6349 C   0  0  0  0  0
   -5.2137    4.3293   -3.0165 C   0  0  0  0  0
   -4.0600    4.1869   -3.7862 C   0  0  0  0  0
   -2.7833    4.0999   -3.1894 C   0  0  0  0  0
   -1.6379    3.9125   -4.0761 C   0  0  0  0  0
   -1.5448    4.4558   -5.3061 N   0  0  0  0  0
   -0.3508    3.9806   -5.6854 N   0  0  0  0  0
    0.2725    3.1871   -4.8104 N   0  0  0  0  0
   -0.5505    3.1253   -3.7732 N   0  0  0  0  0
    0.8190   -1.2497   -0.9046 H   0  0  0  0  0
    0.4615    0.4554   -0.6132 H   0  0  0  0  0
    1.7943   -0.3392    0.2495 H   0  0  0  0  0
    1.6607    0.0442   -2.7865 H   0  0  0  0  0
    3.0238   -0.6298   -1.8993 H   0  0  0  0  0
    1.9877    2.2493   -1.6954 H   0  0  0  0  0
    3.3758    1.7335   -2.6231 H   0  0  0  0  0
    4.5641    0.9955   -0.6043 H   0  0  0  0  0
    3.2085    1.3841    0.4187 H   0  0  0  0  0
    5.5562    7.6002    0.5811 H   0  0  0  0  0
    8.8813    6.1215   -1.7606 H   0  0  0  0  0
    7.7028    3.9993   -2.0440 H   0  0  0  0  0
    6.1945    9.5387   -0.1059 H   0  0  0  0  0
    7.5547   10.4834   -0.6278 H   0  0  0  0  0
    7.7904   11.0903    1.5253 H   0  0  0  0  0
    6.5067   10.3496    3.2101 H   0  0  0  0  0
    5.7830    9.1190    2.1797 H   0  0  0  0  0
    7.2928    8.4791    4.3761 H   0  0  0  0  0
    7.3225    7.4709    2.9178 H   0  0  0  0  0
    9.2643    9.7016    3.6876 H   0  0  0  0  0
    9.6704    8.0501    3.2041 H   0  0  0  0  0
    9.1995    9.4143   -3.1980 H   0  0  0  0  0
    2.3152    4.4963    1.9769 H   0  0  0  0  0
    2.4521    2.8093    1.5820 H   0  0  0  0  0
    0.1413    2.2750    1.3941 H   0  0  0  0  0
   -1.9659    2.4147    0.1682 H   0  0  0  0  0
   -0.4731    5.8153   -2.0188 H   0  0  0  0  0
    1.6466    5.6569   -0.8256 H   0  0  0  0  0
   -3.8032    4.4071    0.0582 H   0  0  0  0  0
   -6.0047    4.5147   -1.0260 H   0  0  0  0  0
   -6.1866    4.3830   -3.4981 H   0  0  0  0  0
   -4.1596    4.1293   -4.8695 H   0  0  0  0  0
    0.0585    4.2045   -6.5879 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  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 26  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 55  1  0  0  0
 12 56  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 14 58  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 16 61  1  0  0  0
 17 18  1  0  0  0
 17 62  1  0  0  0
 17 63  1  0  0  0
 18 19  1  0  0  0
 18 64  1  0  0  0
 18 65  1  0  0  0
 19 20  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 66  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 67  1  0  0  0
 27 68  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 69  1  0  0  0
 30 31  2  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 71  1  0  0  0
 33 72  1  0  0  0
 34 35  2  0  0  0
 34 39  1  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
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 77  1  0  0  0
 43 44  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL45805

>  <PubChem CID>
18666499

>  <Formula>
C33H33N7O4

>  <Molecular Weight>
591.672000

>  <IUPAC Name>
(2S,3aR)-2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3(CC4CCCN4O3)C(=O)O)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)[C@@]3(C[C@H]4CCCN4O3)C(=O)O)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <InChI Std. ID>
InChI=1S/C33H33N7O4/c1-2-3-10-29-34-28-16-15-23(33(32(42)43)19-24-7-6-17-40(24)44-33)18-27(28)31(41)39(29)20-21-11-13-22(14-12-21)25-8-4-5-9-26(25)30-35-37-38-36-30/h4-5,8-9,11-16,18,24H,2-3,6-7,10,17,19-20H2,1H3,(H,42,43)(H,35,36,37,38)/t24-,33+/m1/s1

>  <InChI Key>
GXXPCSPJFNSFDW-IANOAQMISA-N

