
 CHEMBL263191

 87 90  0  0  0  0  0  0  0  0999 V2000
    5.2049    4.3158    4.8505 C   0  0  0  0  0
    5.7598    4.4166    3.4409 C   0  0  0  0  0
    4.6775    4.8143    2.4400 C   0  0  0  0  0
    5.2939    5.1114    1.0823 C   0  0  0  0  0
    5.9951    6.2028    1.0286 N   0  0  0  0  0
    6.4913    6.6284   -0.2002 C   0  0  0  0  0
    6.2911    5.8991   -1.3613 C   0  0  0  0  0
    6.5480    6.4496   -2.6205 C   0  0  0  0  0
    6.9993    7.7669   -2.7020 C   0  0  0  0  0
    7.3891    8.4278   -1.5361 C   0  0  0  0  0
    7.1187    7.8670   -0.2864 C   0  0  0  0  0
    7.0381    8.3748   -3.9633 N   0  0  0  0  0
    7.1004    9.6842   -4.3005 C   0  0  0  0  0
    7.5662   10.0216   -5.3889 O   0  0  0  0  0
    6.6083   10.6492   -3.4781 N   0  0  0  0  0
    5.2128   10.7524   -3.0127 C   0  0  0  0  0
    4.1889    9.9905   -3.8520 C   0  0  0  0  0
    5.0275   10.4706   -1.5245 C   0  0  0  0  0
    5.7508    4.5458   -1.2035 C   0  0  0  0  0
    5.9385    3.7386   -2.1095 O   0  0  0  0  0
    5.1086    4.2661    0.0061 N   0  0  0  0  0
    4.4019    2.9774    0.0760 C   0  0  0  0  0
    2.9326    3.0713   -0.2906 C   0  0  0  0  0
    2.5388    3.2662   -1.6172 C   0  0  0  0  0
    1.2008    3.4012   -1.9794 C   0  0  0  0  0
    0.1879    3.3244   -1.0192 C   0  0  0  0  0
    0.5660    3.0800    0.3108 C   0  0  0  0  0
    1.9183    2.9505    0.6701 C   0  0  0  0  0
   -1.2083    3.6058   -1.3957 C   0  0  0  0  0
   -1.7739    4.8107   -0.9285 C   0  0  0  0  0
   -3.0350    5.2384   -1.3466 C   0  0  0  0  0
   -3.7645    4.4696   -2.2458 C   0  0  0  0  0
   -3.2459    3.2609   -2.7072 C   0  0  0  0  0
   -1.9822    2.8226   -2.2785 C   0  0  0  0  0
   -1.3744    1.2576   -2.8579 S   0  0  0  0  0
   -0.5506    1.5331   -4.0136 O   0  0  0  0  0
   -0.8762    0.5063   -1.7278 O   0  0  0  0  0
   -2.7026    0.4461   -3.4562 N   0  0  0  0  0
   -3.4095   -0.5696   -2.7828 C   0  0  0  0  0
   -3.8357   -1.5151   -3.4383 O   0  0  0  0  0
   -3.7192   -0.4052   -1.2968 C   0  0  0  0  0
   -4.5298    0.7467   -1.0858 O   0  0  0  0  0
   -4.6125    1.0930    0.2966 C   0  0  0  0  0
   -5.8527    1.9650    0.5254 C   0  0  0  0  0
   -7.1347    1.1650    0.2755 C   0  0  0  0  0
   -5.8520    2.5306    1.9437 C   0  0  0  0  0
    3.4486    3.3383   -2.5937 F   0  0  0  0  0
    5.9999    4.0486    5.5537 H   0  0  0  0  0
    4.4258    3.5492    4.9106 H   0  0  0  0  0
    4.7753    5.2705    5.1730 H   0  0  0  0  0
    6.2027    3.4581    3.1468 H   0  0  0  0  0
    6.5737    5.1529    3.4368 H   0  0  0  0  0
    4.1856    5.7362    2.7777 H   0  0  0  0  0
    3.9002    4.0548    2.3988 H   0  0  0  0  0
    6.3054    5.8788   -3.5133 H   0  0  0  0  0
    7.8468    9.4128   -1.5778 H   0  0  0  0  0
    7.3332    8.4294    0.6180 H   0  0  0  0  0
    7.1239    7.7628   -4.7659 H   0  0  0  0  0
    6.9160   11.5315   -3.8701 H   0  0  0  0  0
    4.9834   11.8195   -3.1368 H   0  0  0  0  0
    4.3346    8.9082   -3.7930 H   0  0  0  0  0
    4.2491   10.2851   -4.9030 H   0  0  0  0  0
    3.1716   10.2038   -3.5003 H   0  0  0  0  0
    4.9286    9.4013   -1.3242 H   0  0  0  0  0
    4.1047   10.9344   -1.1623 H   0  0  0  0  0
    5.8550   10.8753   -0.9315 H   0  0  0  0  0
    4.5164    2.5524    1.0790 H   0  0  0  0  0
    4.8764    2.2496   -0.5942 H   0  0  0  0  0
    0.9725    3.5891   -3.0265 H   0  0  0  0  0
   -0.1946    2.9987    1.0855 H   0  0  0  0  0
    2.1603    2.7559    1.7130 H   0  0  0  0  0
   -1.2056    5.4524   -0.2560 H   0  0  0  0  0
   -3.4338    6.1834   -0.9880 H   0  0  0  0  0
   -4.7377    4.8108   -2.5897 H   0  0  0  0  0
   -3.8406    2.6783   -3.4058 H   0  0  0  0  0
   -2.6039    0.2782   -4.4554 H   0  0  0  0  0
   -2.8001   -0.3573   -0.7112 H   0  0  0  0  0
   -4.2767   -1.2904   -0.9686 H   0  0  0  0  0
   -3.7024    1.6434    0.5606 H   0  0  0  0  0
   -4.6662    0.1908    0.9182 H   0  0  0  0  0
   -5.8393    2.7984   -0.1877 H   0  0  0  0  0
   -7.1927    0.2927    0.9359 H   0  0  0  0  0
   -7.1831    0.8100   -0.7589 H   0  0  0  0  0
   -8.0205    1.7826    0.4568 H   0  0  0  0  0
   -5.8580    1.7301    2.6914 H   0  0  0  0  0
   -6.7328    3.1591    2.1132 H   0  0  0  0  0
   -4.9638    3.1475    2.1142 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  2 52  1  0  0  0
  3  4  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  4 21  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 19  1  0  0  0
  8  9  2  0  0  0
  8 55  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 56  1  0  0  0
 11 57  1  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 17 63  1  0  0  0
 18 64  1  0  0  0
 18 65  1  0  0  0
 18 66  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 67  1  0  0  0
 22 68  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 69  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 70  1  0  0  0
 28 71  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 72  1  0  0  0
 31 32  2  0  0  0
 31 73  1  0  0  0
 32 33  1  0  0  0
 32 74  1  0  0  0
 33 34  2  0  0  0
 33 75  1  0  0  0
 34 35  1  0  0  0
 35 38  1  0  0  0
 35 37  2  0  0  0
 35 36  2  0  0  0
 38 39  1  0  0  0
 38 76  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 77  1  0  0  0
 41 78  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 79  1  0  0  0
 43 80  1  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 44 81  1  0  0  0
 45 82  1  0  0  0
 45 83  1  0  0  0
 45 84  1  0  0  0
 46 85  1  0  0  0
 46 86  1  0  0  0
 46 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL263191

>  <PubChem CID>
44315144

>  <Formula>
C34H40FN5O6S

>  <Molecular Weight>
665.781000

>  <IUPAC Name>
N-[2-[3-fluoro-4-[[4-oxo-6-(propan-2-ylcarbamoylamino)-2-propylquinazolin-3-yl]methyl]phenyl]phenyl]sulfonyl-2-(2-methylpropoxy)acetamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N1CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)COCC(C)C)F

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N1CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)COCC(C)C)F

>  <InChI Std. ID>
InChI=1S/C34H40FN5O6S/c1-6-9-31-38-29-15-14-25(37-34(43)36-22(4)5)17-27(29)33(42)40(31)18-24-13-12-23(16-28(24)35)26-10-7-8-11-30(26)47(44,45)39-32(41)20-46-19-21(2)3/h7-8,10-17,21-22H,6,9,18-20H2,1-5H3,(H,39,41)(H2,36,37,43)

>  <InChI Key>
DRRPFYALBDCXPZ-UHFFFAOYSA-N

