
 CHEMBL1800663

 81 86  0  0  0  0  0  0  0  0999 V2000
    5.2900    3.1158   -0.7254 C   0  0  0  0  0
    4.1700    2.2764   -0.2903 N   0  0  0  0  0
    2.8671    2.9442   -0.5922 C   0  0  0  0  0
    2.6009    4.2747    0.1316 C   0  0  0  0  0
    1.2541    4.8497   -0.2530 C   0  0  0  0  0
    1.1300    5.6840   -1.3632 C   0  0  0  0  0
   -0.1232    6.2034   -1.6825 C   0  0  0  0  0
   -1.2174    5.8765   -0.8912 C   0  0  0  0  0
   -1.0120    5.0337    0.1862 C   0  0  0  0  0
    0.1913    4.5111    0.5175 N   0  0  0  0  0
    4.1568    0.9655   -0.9856 C   0  0  0  0  0
    5.4484    0.1732   -0.8585 C   0  0  0  0  0
    5.9396   -0.4230    0.3075 C   0  0  0  0  0
    7.4266   -1.2420    0.0135 S   0  0  0  0  0
    7.4292   -0.8411   -1.6202 C   0  0  0  0  0
    6.3328   -0.1151   -1.9885 C   0  0  0  0  0
    6.1781    0.2369   -3.3891 C   0  0  0  0  0
    5.1245    0.7209   -3.7951 O   0  0  0  0  0
    7.2741   -0.0742   -4.2133 N   0  0  0  0  0
    8.4298   -0.7631   -3.7872 C   0  0  0  0  0
    9.4156   -0.9202   -4.5170 O   0  0  0  0  0
    8.4615   -1.2279   -2.4622 N   0  0  0  0  0
    9.6309   -2.0226   -2.0530 C   0  0  0  0  0
    9.3686   -3.5039   -1.9752 C   0  0  0  0  0
    8.9492   -4.2404   -3.0854 C   0  0  0  0  0
    8.7561   -5.6205   -3.0196 C   0  0  0  0  0
    8.9829   -6.2973   -1.8240 C   0  0  0  0  0
    9.4069   -5.5850   -0.7047 C   0  0  0  0  0
    9.6019   -4.2063   -0.7911 C   0  0  0  0  0
   10.0365   -3.5557    0.2974 F   0  0  0  0  0
    8.7278   -3.6318   -4.2577 F   0  0  0  0  0
    7.1938    0.3334   -5.5966 C   0  0  0  0  0
    6.6884    1.5989   -5.9440 C   0  0  0  0  0
    6.5978    1.9999   -7.2783 C   0  0  0  0  0
    7.0024    1.1375   -8.2918 C   0  0  0  0  0
    7.5013   -0.1230   -7.9703 C   0  0  0  0  0
    7.6027   -0.5200   -6.6335 C   0  0  0  0  0
    5.3800   -0.4999    1.6709 C   0  0  0  0  0
    6.1729   -0.2711    2.8041 C   0  0  0  0  0
    5.6433   -0.4062    4.0944 C   0  0  0  0  0
    4.3011   -0.7498    4.2909 C   0  0  0  0  0
    3.5155   -1.0064    3.1688 C   0  0  0  0  0
    4.0498   -0.8808    1.8770 C   0  0  0  0  0
    3.8677   -0.8485    5.6254 N   0  0  0  0  0
    2.6453   -1.0151    6.2110 C   0  0  0  0  0
    2.6081   -1.2393    7.4213 O   0  0  0  0  0
    1.5406   -0.9137    5.4128 N   0  0  0  0  0
    0.3062   -0.9270    6.1166 O   0  0  0  0  0
   -0.1708   -2.2698    6.1729 C   0  0  0  0  0
    6.2538    2.6498   -0.4954 H   0  0  0  0  0
    5.3043    4.0643   -0.1790 H   0  0  0  0  0
    5.2555    3.3339   -1.7984 H   0  0  0  0  0
    2.0566    2.2553   -0.3165 H   0  0  0  0  0
    2.7797    3.1044   -1.6766 H   0  0  0  0  0
    3.3683    5.0211   -0.1002 H   0  0  0  0  0
    2.6271    4.1201    1.2168 H   0  0  0  0  0
    1.9918    5.9370   -1.9726 H   0  0  0  0  0
   -0.2432    6.8609   -2.5386 H   0  0  0  0  0
   -2.2046    6.2696   -1.1087 H   0  0  0  0  0
   -1.8346    4.7476    0.8366 H   0  0  0  0  0
    3.8890    1.1178   -2.0313 H   0  0  0  0  0
    3.3443    0.3534   -0.5796 H   0  0  0  0  0
    9.9997   -1.6272   -1.0988 H   0  0  0  0  0
   10.4664   -1.8744   -2.7475 H   0  0  0  0  0
    8.4358   -6.1573   -3.9080 H   0  0  0  0  0
    8.8359   -7.3728   -1.7668 H   0  0  0  0  0
    9.5957   -6.0939    0.2362 H   0  0  0  0  0
    6.3772    2.3046   -5.1765 H   0  0  0  0  0
    6.2133    2.9874   -7.5209 H   0  0  0  0  0
    6.9292    1.4463   -9.3305 H   0  0  0  0  0
    7.8107   -0.8025   -8.7607 H   0  0  0  0  0
    7.9788   -1.5189   -6.4209 H   0  0  0  0  0
    7.2203    0.0058    2.7023 H   0  0  0  0  0
    6.3020   -0.2322    4.9426 H   0  0  0  0  0
    2.4934   -1.3590    3.2402 H   0  0  0  0  0
    3.4100   -1.1233    1.0330 H   0  0  0  0  0
    4.5885   -0.8169    6.3370 H   0  0  0  0  0
    1.5860   -0.1543    4.7435 H   0  0  0  0  0
    0.0916   -2.8362    5.2727 H   0  0  0  0  0
   -1.2601   -2.2445    6.2621 H   0  0  0  0  0
    0.2410   -2.7644    7.0576 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  4 56  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 57  1  0  0  0
  7  8  2  0  0  0
  7 58  1  0  0  0
  8  9  1  0  0  0
  8 59  1  0  0  0
  9 10  2  0  0  0
  9 60  1  0  0  0
 11 12  1  0  0  0
 11 61  1  0  0  0
 11 62  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 65  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 29  2  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 36 37  2  0  0  0
 36 71  1  0  0  0
 37 72  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 73  1  0  0  0
 40 41  2  0  0  0
 40 74  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42 75  1  0  0  0
 43 76  1  0  0  0
 44 45  1  0  0  0
 44 77  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 48  1  0  0  0
 47 78  1  0  0  0
 48 49  1  0  0  0
 49 79  1  0  0  0
 49 80  1  0  0  0
 49 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1800663

>  <PubChem CID>
53388960

>  <Formula>
C36H32F2N6O4S

>  <Molecular Weight>
682.747000

>  <IUPAC Name>
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(CCC1=CC=CC=N1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC

>  <Isomeric SMILES>
CN(CCC1=CC=CC=N1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC

>  <InChI Std. ID>
InChI=1S/C36H32F2N6O4S/c1-42(20-18-24-9-6-7-19-39-24)21-28-31-33(45)44(26-10-4-3-5-11-26)36(47)43(22-27-29(37)12-8-13-30(27)38)34(31)49-32(28)23-14-16-25(17-15-23)40-35(46)41-48-2/h3-17,19H,18,20-22H2,1-2H3,(H2,40,41,46)

>  <InChI Key>
AAAOTGDHZDZLFN-UHFFFAOYSA-N

