
 CHEMBL3220046

 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.7877   -3.8241    1.2883 C   0  0  0  0  0
   -0.5623   -3.1545    1.3308 C   0  0  0  0  0
    0.0862   -2.7756    0.1454 C   0  0  0  0  0
   -0.5064   -3.0981   -1.0848 C   0  0  0  0  0
   -1.7308   -3.7673   -1.1194 C   0  0  0  0  0
   -2.3756   -4.1287    0.0611 C   0  0  0  0  0
   -2.5224   -4.1851   -2.7851 Br  0  0  0  0  0
    1.4059   -2.0495    0.1937 C   0  0  0  0  0
    2.4420   -2.9917    0.4923 O   0  0  0  0  0
    3.6690   -2.3271    0.3301 N   0  0  0  0  0
    4.7477   -3.1854    0.2310 C   0  0  0  0  0
    5.8665   -2.7850    0.7640 N   0  0  0  0  0
    6.9851   -3.5805    0.7055 C   0  0  0  0  0
    8.0583   -3.1903    1.1629 O   0  0  0  0  0
    6.8703   -4.8601    0.1575 N   0  0  0  0  0
    5.6996   -5.2728   -0.4390 C   0  0  0  0  0
    4.6231   -4.4904   -0.4571 C   0  0  0  0  0
    8.0760   -5.6852    0.1422 C   0  0  0  0  0
    8.6032   -6.0962    1.5420 C   0  0  0  0  0
    9.2425   -7.4450    1.2372 C   0  0  0  0  0
    8.1993   -8.0136    0.2752 C   0  0  0  0  0
    7.8707   -6.9163   -0.6031 O   0  0  0  0  0
    8.6363   -9.2329   -0.5229 C   0  0  0  0  0
    8.9488  -10.2988    0.3577 O   0  0  0  0  0
    9.5869  -11.6172   -0.2954 P   0  0  0  0  0
    8.8086  -12.2235   -1.4185 O   0  0  0  0  0
   11.0485  -11.1088   -0.6963 O   0  0  0  0  0
    9.8510  -12.5978    0.9224 O   0  0  0  0  0
   10.2856  -14.1013    0.6626 P   0  0  0  0  0
   11.5886  -14.3251   -0.0180 O   0  0  0  0  0
   10.2259  -14.7581    2.1193 O   0  0  0  0  0
    9.0285  -14.7867   -0.0402 O   0  0  0  0  0
   10.5260   -7.2961    0.6207 O   0  0  0  0  0
    7.5424   -6.3211    2.4855 O   0  0  0  0  0
   -2.2833   -4.1098    2.2129 H   0  0  0  0  0
   -0.1139   -2.9301    2.2968 H   0  0  0  0  0
   -0.0130   -2.8253   -2.0148 H   0  0  0  0  0
   -3.3295   -4.6491    0.0365 H   0  0  0  0  0
    1.3756   -1.2787    0.9737 H   0  0  0  0  0
    1.6031   -1.5558   -0.7662 H   0  0  0  0  0
    3.8470   -1.6176    1.0406 H   0  0  0  0  0
    5.6780   -6.2493   -0.9129 H   0  0  0  0  0
    3.6896   -4.7661   -0.9271 H   0  0  0  0  0
    8.8567   -5.1342   -0.3988 H   0  0  0  0  0
    9.2981   -5.3608    1.9575 H   0  0  0  0  0
    9.3617   -8.0727    2.1260 H   0  0  0  0  0
    7.2896   -8.2722    0.8345 H   0  0  0  0  0
    9.4966   -8.9959   -1.1584 H   0  0  0  0  0
    7.8241   -9.5436   -1.1905 H   0  0  0  0  0
   11.5312  -10.7131    0.0535 H   0  0  0  0  0
   10.6028  -15.6560    2.1088 H   0  0  0  0  0
    8.9070  -14.4819   -0.9649 H   0  0  0  0  0
   10.4108   -6.9212   -0.2711 H   0  0  0  0  0
    6.8905   -5.6056    2.3681 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
 33 53  1  0  0  0
 34 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220046

>  <PubChem CID>
90666789

>  <Formula>
C16H20BrN3O12P2

>  <Molecular Weight>
588.197000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-[4-[(3-bromophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-2.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC(=CC(=C1)Br)CONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)Br)CONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C16H20BrN3O12P2/c17-10-3-1-2-9(6-10)7-29-19-12-4-5-20(16(23)18-12)15-14(22)13(21)11(31-15)8-30-34(27,28)32-33(24,25)26/h1-6,11,13-15,21-22H,7-8H2,(H,27,28)(H,18,19,23)(H2,24,25,26)/t11-,13-,14-,15-/m1/s1

>  <InChI Key>
FGMXILSWRVITJV-NMFUWQPSSA-N

