
 CHEMBL3356855

 60 63  0  0  0  0  0  0  0  0999 V2000
    6.0196    4.5289    1.2107 C   0  0  0  0  0
    5.7026    3.3082    0.5320 O   0  0  0  0  0
    4.3825    2.9167    0.6173 C   0  0  0  0  0
    4.0789    1.5244    0.7115 C   0  0  0  0  0
    2.6992    1.1898    0.6662 C   0  0  0  0  0
    1.6989    2.1788    0.6098 C   0  0  0  0  0
    2.0331    3.5221    0.5280 C   0  0  0  0  0
    3.3699    3.8887    0.5155 C   0  0  0  0  0
    2.3182   -0.1344    0.7328 O   0  0  0  0  0
    1.3885   -0.4893   -0.2955 C   0  0  0  0  0
    5.1484    0.4637    0.7766 C   0  0  0  0  0
    4.9021   -0.6407    0.0201 N   0  0  0  0  0
    5.9058   -1.5324   -0.0920 C   0  0  0  0  0
    7.1475   -1.3817    0.3885 N   0  0  0  0  0
    7.3558   -0.3427    1.1826 C   0  0  0  0  0
    6.3568    0.5871    1.5104 C   0  0  0  0  0
    6.6491    1.5336    2.5297 C   0  0  0  0  0
    7.9268    1.6384    3.0758 C   0  0  0  0  0
    8.9305    0.7819    2.6559 C   0  0  0  0  0
    8.6259   -0.2140    1.7289 C   0  0  0  0  0
    8.2618    2.8424    4.2554 Cl  0  0  0  0  0
    5.5776   -2.9226   -0.5912 C   0  0  0  0  0
    6.4522   -3.7032   -0.9600 O   0  0  0  0  0
    4.2422   -3.2939   -0.5370 N   0  0  0  0  0
    3.8234   -4.6486   -0.9199 C   0  0  0  0  0
    2.4741   -5.0380   -0.2643 C   0  0  0  0  0
    1.9396   -6.4111   -0.7264 C   0  0  0  0  0
    2.7592   -7.5827   -0.1889 C   0  0  0  0  0
    2.8477   -7.5452    1.3330 C   0  0  0  0  0
    3.3625   -6.2011    1.8398 C   0  0  0  0  0
    2.5530   -5.0319    1.2767 C   0  0  0  0  0
    3.7191   -4.6883   -2.4386 C   0  0  0  0  0
    3.2261   -3.8200   -3.1478 O   0  0  0  0  0
    4.1848   -5.8260   -2.9941 O   0  0  0  0  0
    7.0927    4.5257    1.4255 H   0  0  0  0  0
    5.4923    4.6162    2.1689 H   0  0  0  0  0
    5.8093    5.3918    0.5723 H   0  0  0  0  0
    0.6469    1.9086    0.6249 H   0  0  0  0  0
    1.2565    4.2791    0.4564 H   0  0  0  0  0
    3.6078    4.9423    0.4012 H   0  0  0  0  0
    1.4426   -1.5716   -0.4416 H   0  0  0  0  0
    1.6246   -0.0092   -1.2530 H   0  0  0  0  0
    0.3662   -0.2484    0.0136 H   0  0  0  0  0
    5.8693    2.1993    2.8898 H   0  0  0  0  0
    9.9381    0.8580    3.0550 H   0  0  0  0  0
    9.4008   -0.9185    1.4295 H   0  0  0  0  0
    3.5632   -2.5492   -0.4076 H   0  0  0  0  0
    4.6207   -5.3380   -0.6282 H   0  0  0  0  0
    1.7307   -4.2844   -0.5599 H   0  0  0  0  0
    1.8830   -6.4695   -1.8182 H   0  0  0  0  0
    0.9057   -6.5197   -0.3722 H   0  0  0  0  0
    2.2983   -8.5264   -0.5035 H   0  0  0  0  0
    3.7674   -7.5678   -0.6183 H   0  0  0  0  0
    1.8539   -7.7359    1.7573 H   0  0  0  0  0
    3.5020   -8.3504    1.6859 H   0  0  0  0  0
    3.3136   -6.1844    2.9347 H   0  0  0  0  0
    4.4192   -6.0884    1.5719 H   0  0  0  0  0
    1.5326   -5.0914    1.6779 H   0  0  0  0  0
    2.9684   -4.0872    1.6442 H   0  0  0  0  0
    4.0950   -5.6716   -3.9576 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 32  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3356855

>  <PubChem CID>
118721826

>  <Formula>
C25H26ClN3O5

>  <Molecular Weight>
483.949000

>  <IUPAC Name>
(2S)-2-[[6-chloro-4-(2,6-dimethoxyphenyl)quinazoline-2-carbonyl]amino]-2-cyclohexylacetic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2=NC(=NC3=C2C=C(C=C3)Cl)C(=O)NC(C4CCCCC4)C(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=NC(=NC3=C2C=C(C=C3)Cl)C(=O)N[C@@H](C4CCCCC4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H26ClN3O5/c1-33-18-9-6-10-19(34-2)20(18)22-16-13-15(26)11-12-17(16)27-23(28-22)24(30)29-21(25(31)32)14-7-4-3-5-8-14/h6,9-14,21H,3-5,7-8H2,1-2H3,(H,29,30)(H,31,32)/t21-/m0/s1

>  <InChI Key>
MIUILTGHMZTVGS-NRFANRHFSA-N

