
 CHEMBL145276

 61 62  0  0  0  0  0  0  0  0999 V2000
    2.0778    0.2489    2.6338 C   0  0  0  0  0
    3.4975    0.4965    3.1197 C   0  0  0  0  0
    4.0837    1.8222    2.6322 C   0  0  0  0  0
    4.2550    1.8961    1.1115 C   0  0  0  0  0
    4.8254    3.2556    0.7389 C   0  0  0  0  0
    3.9615    4.2073    0.5751 N   0  0  0  0  0
    4.4042    5.4839    0.3366 C   0  0  0  0  0
    5.7039    5.8427    0.3937 C   0  0  0  0  0
    6.6819    4.7519    0.6350 C   0  0  0  0  0
    7.8762    4.9956    0.8229 O   0  0  0  0  0
    6.1846    3.4600    0.6746 N   0  0  0  0  0
    7.1544    2.3609    0.6951 C   0  0  0  0  0
    7.1615    1.5591   -0.5935 C   0  0  0  0  0
    7.2078    0.1616   -0.5461 C   0  0  0  0  0
    7.1386   -0.5941   -1.7236 C   0  0  0  0  0
    7.0603    0.0131   -2.9908 C   0  0  0  0  0
    7.0951    1.4143   -3.0266 C   0  0  0  0  0
    7.1354    2.1772   -1.8501 C   0  0  0  0  0
    7.0217   -0.8116   -4.2270 C   0  0  0  0  0
    7.9918   -1.8415   -4.3429 C   0  0  0  0  0
    8.0772   -2.6729   -5.4614 C   0  0  0  0  0
    7.2045   -2.4890   -6.5164 C   0  0  0  0  0
    6.2408   -1.4866   -6.4402 C   0  0  0  0  0
    6.1129   -0.6438   -5.3056 C   0  0  0  0  0
    4.9883    0.3449   -5.3419 C   0  0  0  0  0
    4.4368    0.6610   -6.4556 O   0  0  0  0  0
    4.4931    0.8896   -4.2943 O   0  0  0  0  0
    6.1074    7.2655    0.3037 C   0  0  0  0  0
    5.3809    8.2082    0.5899 O   0  0  0  0  0
    7.3995    7.3861   -0.0833 O   0  0  0  0  0
    8.0021    8.6705    0.1327 C   0  0  0  0  0
    8.3391    8.8477    1.6043 C   0  0  0  0  0
    3.2775    6.4388    0.0252 C   0  0  0  0  0
    3.0611    1.9368   -5.4518 Na  0  0  0  0  0
    1.6734   -0.6557    3.0986 H   0  0  0  0  0
    2.0446    0.1061    1.5496 H   0  0  0  0  0
    1.4213    1.0857    2.8931 H   0  0  0  0  0
    4.1419   -0.3339    2.8096 H   0  0  0  0  0
    3.4928    0.5027    4.2163 H   0  0  0  0  0
    5.0560    1.9715    3.1176 H   0  0  0  0  0
    3.4468    2.6479    2.9744 H   0  0  0  0  0
    3.2862    1.7932    0.6101 H   0  0  0  0  0
    4.8780    1.0740    0.7625 H   0  0  0  0  0
    6.9146    1.7135    1.5448 H   0  0  0  0  0
    8.1744    2.7266    0.8630 H   0  0  0  0  0
    7.2719   -0.3602    0.4054 H   0  0  0  0  0
    7.1404   -1.6795   -1.6414 H   0  0  0  0  0
    7.0666    1.9318   -3.9833 H   0  0  0  0  0
    7.1309    3.2617   -1.9369 H   0  0  0  0  0
    8.7136   -1.9963   -3.5425 H   0  0  0  0  0
    8.8325   -3.4530   -5.5021 H   0  0  0  0  0
    7.2649   -3.1194   -7.3998 H   0  0  0  0  0
    5.5578   -1.3590   -7.2808 H   0  0  0  0  0
    7.3568    9.4752   -0.2368 H   0  0  0  0  0
    8.9241    8.6933   -0.4570 H   0  0  0  0  0
    7.4314    8.8828    2.2159 H   0  0  0  0  0
    8.8995    9.7721    1.7692 H   0  0  0  0  0
    8.9312    8.0019    1.9695 H   0  0  0  0  0
    3.5512    7.1591   -0.7517 H   0  0  0  0  0
    2.9620    6.9692    0.9285 H   0  0  0  0  0
    2.4073    5.8947   -0.3617 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
M  CHG  2  27  -1  34   1
M  END

>  <Chemical Name>
CHEMBL145276

>  <PubChem CID>
44362340

>  <Formula>
C26H27N2NaO5

>  <Molecular Weight>
470.501000

>  <IUPAC Name>
sodium;2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)[O-])C(=O)OCC)C.[Na+]

>  <Isomeric SMILES>
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)[O-])C(=O)OCC)C.[Na+]

>  <InChI Std. ID>
InChI=1S/C26H28N2O5.Na/c1-4-6-11-22-27-17(3)23(26(32)33-5-2)24(29)28(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(30)31;/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,30,31);/q;+1/p-1

>  <InChI Key>
CWLKGTLUOFXIKC-UHFFFAOYSA-M

