
 CHEMBL44605

 83 89  0  0  0  0  0  0  0  0999 V2000
    0.4411    0.2563   -2.9497 C   0  0  0  0  0
    1.5053    0.1689   -1.8671 C   0  0  0  0  0
    2.1877    1.5174   -1.6420 C   0  0  0  0  0
    3.2949    1.4137   -0.5921 C   0  0  0  0  0
    4.0278    2.7404   -0.4640 C   0  0  0  0  0
    5.0376    2.9028   -1.2646 N   0  0  0  0  0
    5.7682    4.0895   -1.1982 C   0  0  0  0  0
    5.4046    5.1338   -0.3668 C   0  0  0  0  0
    6.1881    6.2935   -0.2741 C   0  0  0  0  0
    7.3718    6.4283   -1.0236 C   0  0  0  0  0
    7.6974    5.3919   -1.9077 C   0  0  0  0  0
    6.9106    4.2336   -1.9842 C   0  0  0  0  0
    8.1885    7.6932   -0.8512 C   0  0  0  0  0
    9.7118    7.7247   -0.9320 C   0  0  0  0  0
   10.0167    8.5532   -2.1672 C   0  0  0  0  0
   10.0395    7.8747   -3.5418 C   0  0  0  0  0
    8.9741    8.5734   -4.3717 C   0  0  0  0  0
    8.6941    9.8495   -3.6042 C   0  0  0  0  0
    8.8785    9.4957   -2.1903 N   0  0  0  0  0
    7.7373    8.6308   -1.8548 O   0  0  0  0  0
   10.4478    6.4302   -0.7258 C   0  0  0  0  0
   10.1622    5.6217    0.1484 O   0  0  0  0  0
   11.5280    6.3238   -1.5456 O   0  0  0  0  0
   12.3475    5.1580   -1.3622 C   0  0  0  0  0
   13.4070    5.4320   -0.3118 C   0  0  0  0  0
    4.1782    4.9726    0.4249 C   0  0  0  0  0
    3.7388    5.9449    1.0380 O   0  0  0  0  0
    3.5806    3.7100    0.4114 N   0  0  0  0  0
    2.4660    3.5164    1.3477 C   0  0  0  0  0
    2.9260    3.0545    2.7197 C   0  0  0  0  0
    3.6217    3.9289    3.5658 C   0  0  0  0  0
    4.0940    3.5036    4.8092 C   0  0  0  0  0
    3.8737    2.1941    5.2565 C   0  0  0  0  0
    3.1353    1.3330    4.4315 C   0  0  0  0  0
    2.6723    1.7548    3.1775 C   0  0  0  0  0
    4.4030    1.7608    6.5634 C   0  0  0  0  0
    3.8968    2.3943    7.7211 C   0  0  0  0  0
    4.3496    2.0623    8.9984 C   0  0  0  0  0
    5.3177    1.0803    9.1521 C   0  0  0  0  0
    5.8293    0.4329    8.0273 C   0  0  0  0  0
    5.3920    0.7608    6.7257 C   0  0  0  0  0
    6.0090    0.0543    5.6038 C   0  0  0  0  0
    6.4937   -1.2019    5.6830 N   0  0  0  0  0
    6.9474   -1.3611    4.4326 N   0  0  0  0  0
    6.7903   -0.3212    3.6113 N   0  0  0  0  0
    6.2003    0.6022    4.3559 N   0  0  0  0  0
   -0.0320   -0.7198   -3.0960 H   0  0  0  0  0
    0.8777    0.5673   -3.9043 H   0  0  0  0  0
   -0.3383    0.9751   -2.6777 H   0  0  0  0  0
    2.2495   -0.5814   -2.1585 H   0  0  0  0  0
    1.0448   -0.1754   -0.9339 H   0  0  0  0  0
    1.4447    2.2634   -1.3363 H   0  0  0  0  0
    2.6126    1.8754   -2.5885 H   0  0  0  0  0
    4.0231    0.6528   -0.9011 H   0  0  0  0  0
    2.8963    1.0808    0.3663 H   0  0  0  0  0
    5.8741    7.0883    0.4016 H   0  0  0  0  0
    8.5746    5.4411   -2.5417 H   0  0  0  0  0
    7.1986    3.4273   -2.6546 H   0  0  0  0  0
    7.9138    8.1300    0.1195 H   0  0  0  0  0
   10.0526    8.3375   -0.0803 H   0  0  0  0  0
   10.9543    9.1065   -2.0285 H   0  0  0  0  0
   11.0205    8.0352   -4.0060 H   0  0  0  0  0
    9.8711    6.7978   -3.5223 H   0  0  0  0  0
    9.3094    8.7698   -5.3945 H   0  0  0  0  0
    8.0735    7.9502   -4.4251 H   0  0  0  0  0
    9.4216   10.6243   -3.8744 H   0  0  0  0  0
    7.6955   10.2502   -3.8068 H   0  0  0  0  0
   12.8268    4.9483   -2.3241 H   0  0  0  0  0
   11.7439    4.2800   -1.1055 H   0  0  0  0  0
   14.0196    6.2925   -0.6010 H   0  0  0  0  0
   14.0590    4.5639   -0.1810 H   0  0  0  0  0
   12.9509    5.6769    0.6527 H   0  0  0  0  0
    1.7426    2.8062    0.9373 H   0  0  0  0  0
    1.9111    4.4554    1.4683 H   0  0  0  0  0
    3.8163    4.9562    3.2664 H   0  0  0  0  0
    4.6556    4.2052    5.4233 H   0  0  0  0  0
    2.9307    0.3139    4.7535 H   0  0  0  0  0
    2.1179    1.0478    2.5655 H   0  0  0  0  0
    3.1312    3.1638    7.6246 H   0  0  0  0  0
    3.9452    2.5728    9.8686 H   0  0  0  0  0
    5.6799    0.8180   10.1426 H   0  0  0  0  0
    6.5938   -0.3301    8.1690 H   0  0  0  0  0
    7.3886   -2.2219    4.1222 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5 28  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 26  1  0  0  0
  9 10  2  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 57  1  0  0  0
 12 58  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 13 59  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 14 60  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 61  1  0  0  0
 16 17  1  0  0  0
 16 62  1  0  0  0
 16 63  1  0  0  0
 17 18  1  0  0  0
 17 64  1  0  0  0
 17 65  1  0  0  0
 18 19  1  0  0  0
 18 66  1  0  0  0
 18 67  1  0  0  0
 19 20  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 68  1  0  0  0
 24 69  1  0  0  0
 25 70  1  0  0  0
 25 71  1  0  0  0
 25 72  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 73  1  0  0  0
 29 74  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 75  1  0  0  0
 32 33  2  0  0  0
 32 76  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 77  1  0  0  0
 35 78  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 79  1  0  0  0
 38 39  2  0  0  0
 38 80  1  0  0  0
 39 40  1  0  0  0
 39 81  1  0  0  0
 40 41  2  0  0  0
 40 82  1  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 42 46  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 83  1  0  0  0
 45 46  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL44605

>  <PubChem CID>
44291956

>  <Formula>
C35H37N7O4

>  <Molecular Weight>
619.726000

>  <IUPAC Name>
ethyl (2S)-2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3C(C4CCCN4O3)C(=O)OCC)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)[C@@H]3C(C4CCCN4O3)C(=O)OCC)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <InChI Std. ID>
InChI=1S/C35H37N7O4/c1-3-5-12-30-36-28-18-17-24(32-31(35(44)45-4-2)29-11-8-19-42(29)46-32)20-27(28)34(43)41(30)21-22-13-15-23(16-14-22)25-9-6-7-10-26(25)33-37-39-40-38-33/h6-7,9-10,13-18,20,29,31-32H,3-5,8,11-12,19,21H2,1-2H3,(H,37,38,39,40)/t29?,31?,32-/m1/s1

>  <InChI Key>
FYIRUXBRHOVWLN-GFYZXZBBSA-N

