
 CHEMBL353615

 87 90  0  0  0  0  0  0  0  0999 V2000
    5.3598    7.1756   -2.3948 C   0  0  0  0  0
    6.7281    7.4481   -1.7960 C   0  0  0  0  0
    6.6266    8.1895   -0.4619 C   0  0  0  0  0
    8.0179    8.4164    0.1211 C   0  0  0  0  0
    7.9729    9.1260    1.3933 N   0  0  0  0  0
    8.0476    8.6031    2.6397 C   0  0  0  0  0
    7.3647    9.1098    3.5310 O   0  0  0  0  0
    8.8035    7.5139    2.9162 N   0  0  0  0  0
    9.9372    6.9862    2.2787 C   0  0  0  0  0
   10.2810    5.6621    2.5506 C   0  0  0  0  0
   11.2781    5.0482    1.7875 C   0  0  0  0  0
   11.9192    5.7256    0.7560 C   0  0  0  0  0
   11.6815    7.0859    0.5985 C   0  0  0  0  0
   10.7185    7.7224    1.3825 C   0  0  0  0  0
   12.7197    5.0612   -0.1734 N   0  0  0  0  0
   13.1031    3.8561    0.1023 C   0  0  0  0  0
   12.7742    3.2054    1.2748 N   0  0  0  0  0
   11.7484    3.6867    2.0843 C   0  0  0  0  0
   11.2748    3.0777    3.0409 O   0  0  0  0  0
   13.6788    2.2290    1.8847 C   0  0  0  0  0
   14.8373    2.9747    2.5342 C   0  0  0  0  0
   14.6172    3.7486    3.6833 C   0  0  0  0  0
   15.6046    4.6128    4.1646 C   0  0  0  0  0
   16.8511    4.7125    3.5296 C   0  0  0  0  0
   17.0920    3.8783    2.4264 C   0  0  0  0  0
   16.0971    3.0285    1.9276 C   0  0  0  0  0
   17.8842    5.6356    4.0353 C   0  0  0  0  0
   18.3369    5.4572    5.3602 C   0  0  0  0  0
   19.3599    6.2387    5.9015 C   0  0  0  0  0
   19.9796    7.2058    5.1215 C   0  0  0  0  0
   19.5534    7.4145    3.8115 C   0  0  0  0  0
   18.4891    6.6623    3.2783 C   0  0  0  0  0
   17.8861    7.0855    1.6502 S   0  0  0  0  0
   18.6738    6.3129    0.7112 O   0  0  0  0  0
   16.4417    7.0533    1.6406 O   0  0  0  0  0
   18.3358    8.6595    1.4085 N   0  0  0  0  0
   17.9228    9.7678    2.1338 C   0  0  0  0  0
   18.3952   10.8645    1.8834 O   0  0  0  0  0
   17.0631    9.4998    3.1449 O   0  0  0  0  0
   16.7712   10.5861    4.0360 C   0  0  0  0  0
   17.7948   10.5787    5.1672 C   0  0  0  0  0
   17.5417   11.6879    6.1816 C   0  0  0  0  0
   18.5700   11.6506    7.3014 C   0  0  0  0  0
   13.8191    3.0905   -0.9968 C   0  0  0  0  0
   12.8109    2.1519   -1.6674 C   0  0  0  0  0
   13.3892    1.4662   -2.8917 C   0  0  0  0  0
    5.4632    6.6418   -3.3446 H   0  0  0  0  0
    4.8231    8.1100   -2.5854 H   0  0  0  0  0
    4.7548    6.5594   -1.7225 H   0  0  0  0  0
    7.3216    8.0378   -2.5050 H   0  0  0  0  0
    7.2522    6.4950   -1.6543 H   0  0  0  0  0
    6.0223    7.6083    0.2450 H   0  0  0  0  0
    6.1192    9.1512   -0.6025 H   0  0  0  0  0
    8.6199    9.0269   -0.5604 H   0  0  0  0  0
    8.4846    7.4378    0.2286 H   0  0  0  0  0
    7.4072    9.9651    1.3960 H   0  0  0  0  0
    8.5120    7.0633    3.7751 H   0  0  0  0  0
    9.7508    5.0858    3.3044 H   0  0  0  0  0
   12.2272    7.6437   -0.1574 H   0  0  0  0  0
   10.5538    8.7869    1.2405 H   0  0  0  0  0
   14.0449    1.5212    1.1356 H   0  0  0  0  0
   13.1615    1.6372    2.6487 H   0  0  0  0  0
   13.6524    3.7261    4.1876 H   0  0  0  0  0
   15.3770    5.2353    5.0276 H   0  0  0  0  0
   18.0558    3.9011    1.9202 H   0  0  0  0  0
   16.3142    2.4427    1.0380 H   0  0  0  0  0
   17.8940    4.6808    5.9837 H   0  0  0  0  0
   19.6815    6.0743    6.9272 H   0  0  0  0  0
   20.7906    7.8007    5.5346 H   0  0  0  0  0
   20.0616    8.1729    3.2224 H   0  0  0  0  0
   19.0063    8.8082    0.6632 H   0  0  0  0  0
   15.7655   10.4131    4.4342 H   0  0  0  0  0
   16.7495   11.5465    3.5079 H   0  0  0  0  0
   18.8047   10.6762    4.7501 H   0  0  0  0  0
   17.7709    9.6009    5.6645 H   0  0  0  0  0
   16.5381   11.5818    6.6092 H   0  0  0  0  0
   17.5837   12.6641    5.6852 H   0  0  0  0  0
   18.5306   10.6970    7.8381 H   0  0  0  0  0
   18.3794   12.4535    8.0201 H   0  0  0  0  0
   19.5835   11.7801    6.9077 H   0  0  0  0  0
   14.6742    2.5310   -0.6177 H   0  0  0  0  0
   14.2059    3.8093   -1.7293 H   0  0  0  0  0
   11.9176    2.7162   -1.9644 H   0  0  0  0  0
   12.4723    1.3915   -0.9537 H   0  0  0  0  0
   12.6388    0.8090   -3.3440 H   0  0  0  0  0
   14.2591    0.8576   -2.6270 H   0  0  0  0  0
   13.6935    2.1993   -3.6450 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  6  1  0  0  0
  5 56  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL353615

>  <PubChem CID>
44210585

>  <Formula>
C34H41N5O6S

>  <Molecular Weight>
647.791000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCNC(=O)NC1=CC2=C(C=C1)N=C(N(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCCC)CCC

>  <Isomeric SMILES>
CCCCNC(=O)NC1=CC2=C(C=C1)N=C(N(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCCC)CCC

>  <InChI Std. ID>
InChI=1S/C34H41N5O6S/c1-4-7-20-35-33(41)36-26-18-19-29-28(22-26)32(40)39(31(37-29)11-6-3)23-24-14-16-25(17-15-24)27-12-9-10-13-30(27)46(43,44)38-34(42)45-21-8-5-2/h9-10,12-19,22H,4-8,11,20-21,23H2,1-3H3,(H,38,42)(H2,35,36,41)

>  <InChI Key>
AXWZMGIKSLDBDA-UHFFFAOYSA-N

