
 CHEMBL1957445

 49 52  0  0  0  0  0  0  0  0999 V2000
  -10.2274   -9.4910    6.2258 C   0  0  0  0  0
  -10.9961   -8.4111    6.6374 C   0  0  0  0  0
  -10.5252   -7.1050    6.4836 C   0  0  0  0  0
   -9.2581   -6.9002    5.9025 C   0  0  0  0  0
   -8.4677   -7.9700    5.4804 C   0  0  0  0  0
   -8.9702   -9.2828    5.6504 C   0  0  0  0  0
   -7.2308   -7.5094    4.9176 C   0  0  0  0  0
   -7.1070   -6.1337    4.9049 C   0  0  0  0  0
   -8.4804   -5.3923    5.6135 S   0  0  0  0  0
   -6.0578   -5.3367    4.3741 C   0  0  0  0  0
   -6.1133   -4.9242    3.1018 C   0  0  0  0  0
   -5.1156   -4.1704    2.5109 N   0  0  0  0  0
   -3.9590   -3.8366    3.1961 C   0  0  0  0  0
   -3.0113   -3.2373    2.6893 O   0  0  0  0  0
   -3.9189   -4.2205    4.5118 N   0  0  0  0  0
   -4.8584   -4.9726    5.1682 C   0  0  0  0  0
   -4.6922   -5.3273    6.3312 O   0  0  0  0  0
   -5.1764   -3.8149    1.0983 C   0  0  0  0  0
   -4.3958   -4.7614    0.1508 C   0  0  0  0  0
   -5.3001   -4.7747   -1.0768 C   0  0  0  0  0
   -6.6837   -4.7209   -0.4233 C   0  0  0  0  0
   -6.5476   -3.7552    0.6335 O   0  0  0  0  0
   -7.8387   -4.3241   -1.3392 C   0  0  0  0  0
   -9.1597   -4.1343   -0.5909 C   0  0  0  0  0
   -9.7826   -5.5611    0.2611 P   0  0  0  0  0
   -8.9983   -6.1427    1.3856 O   0  0  0  0  0
  -11.2733   -5.1844    0.7064 O   0  0  0  0  0
  -10.0730   -6.6525   -0.8744 O   0  0  0  0  0
   -5.0363   -3.6380   -1.8999 O   0  0  0  0  0
   -4.2814   -6.0954    0.6660 O   0  0  0  0  0
  -10.6007  -10.5042    6.3528 H   0  0  0  0  0
  -11.9716   -8.5804    7.0871 H   0  0  0  0  0
  -11.1265   -6.2609    6.8089 H   0  0  0  0  0
   -8.3758  -10.1355    5.3319 H   0  0  0  0  0
   -6.4717   -8.1709    4.5174 H   0  0  0  0  0
   -6.9623   -5.1874    2.4790 H   0  0  0  0  0
   -3.0863   -3.9861    5.0281 H   0  0  0  0  0
   -4.7898   -2.7948    0.9785 H   0  0  0  0  0
   -3.3882   -4.3775   -0.0391 H   0  0  0  0  0
   -5.1822   -5.6745   -1.6884 H   0  0  0  0  0
   -6.8951   -5.6921    0.0377 H   0  0  0  0  0
   -7.9614   -5.0869   -2.1161 H   0  0  0  0  0
   -7.6148   -3.3761   -1.8417 H   0  0  0  0  0
   -9.9168   -3.8164   -1.3175 H   0  0  0  0  0
   -9.0651   -3.3121    0.1274 H   0  0  0  0  0
  -11.6462   -5.8106    1.3546 H   0  0  0  0  0
  -10.2813   -7.5310   -0.5054 H   0  0  0  0  0
   -5.4370   -2.8531   -1.4821 H   0  0  0  0  0
   -3.5996   -6.5470    0.1370 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1957445

>  <PubChem CID>
57400088

>  <Formula>
C18H19N2O8PS

>  <Molecular Weight>
454.390000

>  <IUPAC Name>
2-[(2R,3S,4R,5R)-5-[5-(1-benzothiophen-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=C(S2)C3=CN(C(=O)NC3=O)C4C(C(C(O4)CCP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=C(S2)C3=CN(C(=O)NC3=O)[C@H]4[C@@H]([C@@H]([C@H](O4)CCP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C18H19N2O8PS/c21-14-11(5-6-29(25,26)27)28-17(15(14)22)20-8-10(16(23)19-18(20)24)13-7-9-3-1-2-4-12(9)30-13/h1-4,7-8,11,14-15,17,21-22H,5-6H2,(H,19,23,24)(H2,25,26,27)/t11-,14-,15-,17-/m1/s1

>  <InChI Key>
BMSFTRGDDXQGKF-BNGXUDDSSA-N

