
 SCHEMBL2774146

 69 74  0  0  0  0  0  0  0  0999 V2000
    1.8754   -0.6630    1.6240 C   0  0  0  0  0
    1.9876   -0.1802    0.1860 C   0  0  0  0  0
    2.5461    1.2076    0.1136 C   0  0  0  0  0
    1.8616    2.4059    0.1580 C   0  0  0  0  0
    2.7383    3.5259    0.0538 C   0  0  0  0  0
    4.0475    3.1447   -0.0326 C   0  0  0  0  0
    4.2336    1.4609   -0.0533 S   0  0  0  0  0
    5.1224    4.0204   -0.1018 N   0  0  0  0  0
    4.8348    5.3904   -0.1960 C   0  0  0  0  0
    5.7325    6.2364   -0.2352 O   0  0  0  0  0
    3.4879    5.7666   -0.2161 N   0  0  0  0  0
    2.4049    4.9229    0.0183 C   0  0  0  0  0
    1.2495    5.3186    0.1524 O   0  0  0  0  0
    3.1572    7.1489   -0.5323 C   0  0  0  0  0
    2.8144    7.1618   -2.0211 C   0  0  0  0  0
    3.6606    6.8854   -2.8754 O   0  0  0  0  0
    1.3982    7.3507   -2.4591 C   0  0  0  0  0
    1.0217    6.8011   -3.6922 C   0  0  0  0  0
   -0.3030    6.8787   -4.1272 C   0  0  0  0  0
   -1.2657    7.5233   -3.3513 C   0  0  0  0  0
   -0.8947    8.0812   -2.1276 C   0  0  0  0  0
    0.4335    8.0013   -1.6838 C   0  0  0  0  0
   -2.5280    7.5164   -3.8755 O   0  0  0  0  0
   -3.4270    8.4926   -3.3641 C   0  0  0  0  0
    6.5347    3.6327   -0.1090 C   0  0  0  0  0
    7.2462    3.7983    1.2106 C   0  0  0  0  0
    8.5121    4.3820    1.2438 C   0  0  0  0  0
    9.2553    4.4685    2.4227 C   0  0  0  0  0
    8.7565    3.9593    3.6317 C   0  0  0  0  0
    7.4725    3.4019    3.6104 C   0  0  0  0  0
    6.7471    3.3120    2.4183 C   0  0  0  0  0
    5.5455    2.7251    2.4756 F   0  0  0  0  0
    9.5644    4.0278    4.8676 C   0  0  0  0  0
   10.0539    5.2907    5.2704 C   0  0  0  0  0
   10.8416    5.4477    6.4129 C   0  0  0  0  0
   11.1611    4.3435    7.1907 C   0  0  0  0  0
   10.6857    3.0842    6.8304 C   0  0  0  0  0
    9.8864    2.9153    5.6820 C   0  0  0  0  0
    9.4594    1.5370    5.3651 C   0  0  0  0  0
    9.3707    1.0099    4.1911 N   0  0  0  0  0
    8.9110   -0.3296    4.4143 O   0  0  0  0  0
    8.7682   -0.4666    5.7720 C   0  0  0  0  0
    8.3880   -1.4683    6.3548 O   0  0  0  0  0
    9.1154    0.6928    6.3515 N   0  0  0  0  0
    9.0602    4.8591    0.1168 F   0  0  0  0  0
    1.4500   -1.6709    1.6527 H   0  0  0  0  0
    1.2288   -0.0043    2.2141 H   0  0  0  0  0
    2.8560   -0.6939    2.1109 H   0  0  0  0  0
    0.9932   -0.1934   -0.2769 H   0  0  0  0  0
    2.6076   -0.8775   -0.3897 H   0  0  0  0  0
    0.7838    2.4827    0.2496 H   0  0  0  0  0
    4.0027    7.8262   -0.3742 H   0  0  0  0  0
    2.3407    7.4921    0.1038 H   0  0  0  0  0
    1.7530    6.2886   -4.3151 H   0  0  0  0  0
   -0.5850    6.4316   -5.0776 H   0  0  0  0  0
   -1.6205    8.5642   -1.4812 H   0  0  0  0  0
    0.6716    8.4475   -0.7240 H   0  0  0  0  0
   -4.3478    8.4382   -3.9528 H   0  0  0  0  0
   -3.0158    9.5015   -3.4768 H   0  0  0  0  0
   -3.6891    8.2866   -2.3216 H   0  0  0  0  0
    7.0274    4.2455   -0.8754 H   0  0  0  0  0
    6.6601    2.6001   -0.4502 H   0  0  0  0  0
   10.2428    4.9209    2.3718 H   0  0  0  0  0
    7.0207    2.9979    4.5122 H   0  0  0  0  0
    9.8187    6.1789    4.6834 H   0  0  0  0  0
   11.2113    6.4336    6.6855 H   0  0  0  0  0
   11.7906    4.4602    8.0698 H   0  0  0  0  0
   10.9822    2.2320    7.4376 H   0  0  0  0  0
    9.0668    0.8502    7.3418 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 51  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 56  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 45  1  0  0  0
 28 29  2  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 37 38  2  0  0  0
 37 68  1  0  0  0
 38 39  1  0  0  0
 39 44  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 69  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2774146

>  <PubChem CID>
136052332

>  <Formula>
C32H24F2N4O6S

>  <Molecular Weight>
630.623000

>  <IUPAC Name>
1-[[2,6-difluoro-4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]thieno[2,3-d]pyrimidine-2,4-dione

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC1=CC2=C(S1)N(C(=O)N(C2=O)CC(=O)C3=CC=C(C=C3)OC)CC4=C(C=C(C=C4F)C5=CC=CC=C5C6=NOC(=O)N6)F

>  <Isomeric SMILES>
CCC1=CC2=C(S1)N(C(=O)N(C2=O)CC(=O)C3=CC=C(C=C3)OC)CC4=C(C=C(C=C4F)C5=CC=CC=C5C6=NOC(=O)N6)F

>  <InChI Std. ID>
InChI=1S/C32H24F2N4O6S/c1-3-20-14-23-29(40)37(16-27(39)17-8-10-19(43-2)11-9-17)32(42)38(30(23)45-20)15-24-25(33)12-18(13-26(24)34)21-6-4-5-7-22(21)28-35-31(41)44-36-28/h4-14H,3,15-16H2,1-2H3,(H,35,36,41)

>  <InChI Key>
AMDWDZCCHMYHJH-UHFFFAOYSA-N

