
 CHEMBL352502

 86 90  0  0  0  0  0  0  0  0999 V2000
    5.9242    7.2749    0.3258 C   0  0  0  0  0
    5.7401    6.0284   -0.5237 C   0  0  0  0  0
    4.2628    5.6592   -0.6704 C   0  0  0  0  0
    4.1137    4.5007   -1.6427 C   0  0  0  0  0
    3.7333    4.7821   -2.8474 N   0  0  0  0  0
    3.6566    3.7412   -3.7716 C   0  0  0  0  0
    4.2841    2.5204   -3.5618 C   0  0  0  0  0
    4.3758    1.5688   -4.5848 C   0  0  0  0  0
    3.7833    1.8292   -5.8244 C   0  0  0  0  0
    2.9697    2.9559   -5.9497 C   0  0  0  0  0
    2.9493    3.9319   -4.9512 C   0  0  0  0  0
    4.0421    0.9265   -6.8693 N   0  0  0  0  0
    3.8959    1.0065   -8.2392 C   0  0  0  0  0
    4.0569   -0.0158   -8.9087 O   0  0  0  0  0
    3.5998    2.2700   -8.9593 C   0  0  0  0  0
    2.7004    2.2166  -10.0316 C   0  0  0  0  0
    2.3528    3.3827  -10.7163 C   0  0  0  0  0
    2.9014    4.6056  -10.3324 C   0  0  0  0  0
    3.8367    4.6581   -9.2995 C   0  0  0  0  0
    4.2155    3.4863   -8.6383 C   0  0  0  0  0
    4.7196    2.2286   -2.1846 C   0  0  0  0  0
    5.1976    1.1291   -1.9212 O   0  0  0  0  0
    4.4576    3.2232   -1.2427 N   0  0  0  0  0
    4.2328    2.7841    0.1364 C   0  0  0  0  0
    2.7373    2.7642    0.4374 C   0  0  0  0  0
    1.8402    2.1216   -0.4300 C   0  0  0  0  0
    0.4594    2.2434   -0.2536 C   0  0  0  0  0
   -0.0718    2.9756    0.8175 C   0  0  0  0  0
    0.8303    3.5482    1.7285 C   0  0  0  0  0
    2.2154    3.4505    1.5396 C   0  0  0  0  0
   -1.5313    3.0823    1.0037 C   0  0  0  0  0
   -2.2616    1.8842    1.1617 C   0  0  0  0  0
   -3.6346    1.8835    1.4155 C   0  0  0  0  0
   -4.3156    3.0867    1.5413 C   0  0  0  0  0
   -3.6297    4.2888    1.3797 C   0  0  0  0  0
   -2.2530    4.2922    1.0808 C   0  0  0  0  0
   -1.4718    5.8626    0.7483 S   0  0  0  0  0
   -1.0774    6.4023    2.0334 O   0  0  0  0  0
   -0.5262    5.7247   -0.3368 O   0  0  0  0  0
   -2.6839    6.8503    0.2060 N   0  0  0  0  0
   -3.4230    6.6985   -0.9576 C   0  0  0  0  0
   -4.3046    7.5021   -1.2311 O   0  0  0  0  0
   -3.1442    5.5833   -1.6692 O   0  0  0  0  0
   -3.9921    5.3039   -2.7945 C   0  0  0  0  0
   -5.1594    4.4372   -2.3250 C   0  0  0  0  0
   -6.1419    4.0426   -3.4382 C   0  0  0  0  0
   -5.4775    3.2088   -4.5344 C   0  0  0  0  0
   -7.3129    3.2614   -2.8359 C   0  0  0  0  0
    6.9874    7.5190    0.4161 H   0  0  0  0  0
    5.5221    7.1264    1.3328 H   0  0  0  0  0
    5.4172    8.1341   -0.1250 H   0  0  0  0  0
    6.2963    5.1982   -0.0727 H   0  0  0  0  0
    6.1834    6.1985   -1.5125 H   0  0  0  0  0
    3.7041    6.5165   -1.0662 H   0  0  0  0  0
    3.8306    5.4257    0.3032 H   0  0  0  0  0
    4.9250    0.6468   -4.4068 H   0  0  0  0  0
    2.3518    3.1215   -6.8259 H   0  0  0  0  0
    2.3792    4.8464   -5.0936 H   0  0  0  0  0
    4.4503    0.0349   -6.6068 H   0  0  0  0  0
    2.2672    1.2649  -10.3330 H   0  0  0  0  0
    1.6511    3.3361  -11.5454 H   0  0  0  0  0
    2.6099    5.5175  -10.8486 H   0  0  0  0  0
    4.2682    5.6118   -9.0048 H   0  0  0  0  0
    4.9611    3.5414   -7.8492 H   0  0  0  0  0
    4.7568    3.4618    0.8177 H   0  0  0  0  0
    4.6334    1.7787    0.3066 H   0  0  0  0  0
    2.2011    1.5525   -1.2833 H   0  0  0  0  0
   -0.2017    1.7737   -0.9795 H   0  0  0  0  0
    0.4619    4.0988    2.5929 H   0  0  0  0  0
    2.8751    3.9506    2.2455 H   0  0  0  0  0
   -1.7471    0.9246    1.1039 H   0  0  0  0  0
   -4.1627    0.9402    1.5336 H   0  0  0  0  0
   -5.3802    3.0886    1.7629 H   0  0  0  0  0
   -4.1851    5.2163    1.4906 H   0  0  0  0  0
   -2.8822    7.6542    0.7887 H   0  0  0  0  0
   -3.3726    4.7643   -3.5166 H   0  0  0  0  0
   -4.3359    6.2240   -3.2816 H   0  0  0  0  0
   -5.7023    4.9766   -1.5377 H   0  0  0  0  0
   -4.7608    3.5384   -1.8364 H   0  0  0  0  0
   -6.5433    4.9557   -3.8953 H   0  0  0  0  0
   -4.9968    2.3169   -4.1183 H   0  0  0  0  0
   -4.7192    3.7872   -5.0705 H   0  0  0  0  0
   -6.2158    2.8806   -5.2741 H   0  0  0  0  0
   -6.9696    2.3372   -2.3582 H   0  0  0  0  0
   -8.0419    2.9929   -3.6078 H   0  0  0  0  0
   -7.8330    3.8598   -2.0802 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  1  0  0  0
  2 52  1  0  0  0
  2 53  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
  3 55  1  0  0  0
  4 23  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 57  1  0  0  0
 11 58  1  0  0  0
 12 13  1  0  0  0
 12 59  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 17 18  2  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 19 20  2  0  0  0
 19 63  1  0  0  0
 20 64  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 65  1  0  0  0
 24 66  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 67  1  0  0  0
 27 28  2  0  0  0
 27 68  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 69  1  0  0  0
 30 70  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  2  0  0  0
 33 72  1  0  0  0
 34 35  1  0  0  0
 34 73  1  0  0  0
 35 36  2  0  0  0
 35 74  1  0  0  0
 36 37  1  0  0  0
 37 40  1  0  0  0
 37 39  2  0  0  0
 37 38  2  0  0  0
 40 41  1  0  0  0
 40 75  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 76  1  0  0  0
 44 77  1  0  0  0
 45 46  1  0  0  0
 45 78  1  0  0  0
 45 79  1  0  0  0
 46 48  1  0  0  0
 46 47  1  0  0  0
 46 80  1  0  0  0
 47 81  1  0  0  0
 47 82  1  0  0  0
 47 83  1  0  0  0
 48 84  1  0  0  0
 48 85  1  0  0  0
 48 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL352502

>  <PubChem CID>
44381426

>  <Formula>
C37H38N4O6S

>  <Molecular Weight>
666.793000

>  <IUPAC Name>
3-methylbutyl N-[2-[4-[(6-benzamido-4-oxo-2-propylquinazolin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5S(=O)(=O)NC(=O)OCCC(C)C

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5S(=O)(=O)NC(=O)OCCC(C)C

>  <InChI Std. ID>
InChI=1S/C37H38N4O6S/c1-4-10-34-39-32-20-19-29(38-35(42)28-11-6-5-7-12-28)23-31(32)36(43)41(34)24-26-15-17-27(18-16-26)30-13-8-9-14-33(30)48(45,46)40-37(44)47-22-21-25(2)3/h5-9,11-20,23,25H,4,10,21-22,24H2,1-3H3,(H,38,42)(H,40,44)

>  <InChI Key>
CIHDNNQJOZYLEP-UHFFFAOYSA-N

