
 CHEMBL166168

 65 68  0  0  0  0  0  0  0  0999 V2000
   -2.3959    4.0463   10.1211 C   0  0  0  0  0
   -1.4727    4.9701    9.3493 C   0  0  0  0  0
   -1.2863    4.5238    8.0003 O   0  0  0  0  0
   -0.4189    3.4978    7.8228 C   0  0  0  0  0
    0.1272    2.8472    8.6948 O   0  0  0  0  0
   -0.2430    3.2376    6.3778 C   0  0  0  0  0
   -0.2694    4.2897    5.4532 C   0  0  0  0  0
   -0.0415    4.0472    4.0979 C   0  0  0  0  0
    0.1761    2.7299    3.6726 C   0  0  0  0  0
    0.2026    1.6766    4.5932 C   0  0  0  0  0
    0.0073    1.9313    5.9493 C   0  0  0  0  0
    0.0012    5.0668    3.1237 N   0  0  0  0  0
   -0.0057    6.4291    3.3489 C   0  0  0  0  0
   -0.0406    6.9907    4.4334 O   0  0  0  0  0
    0.0926    7.1250    2.1627 N   0  0  0  0  0
    0.0768    8.5810    2.2108 C   0  0  0  0  0
   -1.3487    9.1461    2.0434 C   0  0  0  0  0
   -2.3087    8.3026    1.7948 N   0  0  0  0  0
   -3.5923    8.7975    1.5478 C   0  0  0  0  0
   -4.6479    7.8943    1.3981 C   0  0  0  0  0
   -5.9375    8.3476    1.1052 C   0  0  0  0  0
   -6.1816    9.7120    0.9539 C   0  0  0  0  0
   -5.1377   10.6218    1.1102 C   0  0  0  0  0
   -3.8507   10.1569    1.4124 C   0  0  0  0  0
   -2.7343   11.0939    1.6212 C   0  0  0  0  0
   -2.9392   12.2925    1.4346 O   0  0  0  0  0
   -1.5224   10.5275    2.0357 N   0  0  0  0  0
   -0.4549   11.4194    2.3571 C   0  0  0  0  0
    0.1304   11.4025    3.6312 C   0  0  0  0  0
    1.1711   12.2812    3.9581 C   0  0  0  0  0
    1.6361   13.1719    2.9918 C   0  0  0  0  0
    1.0427   13.2130    1.7278 C   0  0  0  0  0
   -0.0070   12.3510    1.4155 C   0  0  0  0  0
    1.6258   12.1674    5.2430 O   0  0  0  0  0
    2.6903   13.0142    5.6894 C   0  0  0  0  0
    2.5159   13.2106    7.1938 C   0  0  0  0  0
    4.0291   12.3437    5.3986 C   0  0  0  0  0
   -2.5963    4.4483   11.1175 H   0  0  0  0  0
   -1.9555    3.0499   10.2361 H   0  0  0  0  0
   -3.3444    3.9164    9.5920 H   0  0  0  0  0
   -0.5043    5.0864    9.8511 H   0  0  0  0  0
   -1.9255    5.9663    9.2898 H   0  0  0  0  0
   -0.4501    5.2943    5.8207 H   0  0  0  0  0
    0.3478    2.5059    2.6227 H   0  0  0  0  0
    0.3888    0.6607    4.2537 H   0  0  0  0  0
    0.0480    1.1162    6.6692 H   0  0  0  0  0
    0.2104    4.7885    2.1776 H   0  0  0  0  0
   -0.4524    6.7320    1.4085 H   0  0  0  0  0
    0.6837    8.9311    1.3703 H   0  0  0  0  0
    0.5331    8.9156    3.1425 H   0  0  0  0  0
   -4.4626    6.8299    1.5120 H   0  0  0  0  0
   -6.7508    7.6338    0.9937 H   0  0  0  0  0
   -7.1827   10.0663    0.7221 H   0  0  0  0  0
   -5.3265   11.6881    1.0035 H   0  0  0  0  0
   -0.2403   10.7257    4.4001 H   0  0  0  0  0
    2.4506   13.8611    3.1841 H   0  0  0  0  0
    1.3939   13.9269    0.9867 H   0  0  0  0  0
   -0.4636   12.4083    0.4301 H   0  0  0  0  0
    2.6417   14.0101    5.2364 H   0  0  0  0  0
    2.5516   12.2543    7.7261 H   0  0  0  0  0
    1.5375   13.6555    7.4081 H   0  0  0  0  0
    3.2917   13.8677    7.5986 H   0  0  0  0  0
    4.0997   11.3765    5.9092 H   0  0  0  0  0
    4.8644   12.9706    5.7237 H   0  0  0  0  0
    4.1449   12.1397    4.3287 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 27  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
 34 35  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 35 59  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 37 63  1  0  0  0
 37 64  1  0  0  0
 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL166168

>  <PubChem CID>
11755707

>  <Formula>
C28H28N4O5

>  <Molecular Weight>
500.555000

>  <IUPAC Name>
ethyl 3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]methylcarbamoylamino]benzoate

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1=CC(=CC=C1)NC(=O)NCC2=NC3=CC=CC=C3C(=O)N2C4=CC(=CC=C4)OC(C)C

>  <Isomeric SMILES>
CCOC(=O)C1=CC(=CC=C1)NC(=O)NCC2=NC3=CC=CC=C3C(=O)N2C4=CC(=CC=C4)OC(C)C

>  <InChI Std. ID>
InChI=1S/C28H28N4O5/c1-4-36-27(34)19-9-7-10-20(15-19)30-28(35)29-17-25-31-24-14-6-5-13-23(24)26(33)32(25)21-11-8-12-22(16-21)37-18(2)3/h5-16,18H,4,17H2,1-3H3,(H2,29,30,35)

>  <InChI Key>
BTXKHCHLZQROCG-UHFFFAOYSA-N

