
 Elagolix sodium

 75 77  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.8413   -0.0033    0.2874 C   0  0  0  0  0
    3.4149    0.9838    0.9971 C   0  0  0  0  0
    4.8983    1.0091    1.1240 C   0  0  0  0  0
    5.4290    2.0223    1.5680 O   0  0  0  0  0
    5.5744   -0.0977    0.6494 N   0  0  0  0  0
    4.9821   -1.1508   -0.0353 C   0  0  0  0  0
    5.6293   -2.0927   -0.4927 O   0  0  0  0  0
    3.5826   -1.0425   -0.2594 N   0  0  0  0  0
    3.0343   -2.0237   -1.2104 C   0  0  0  0  0
    2.4445   -3.3135   -0.6703 C   0  0  0  0  0
    2.0400   -4.3509   -1.5581 C   0  0  0  0  0
    1.4824   -5.5391   -1.0316 C   0  0  0  0  0
    1.3299   -5.7196    0.3398 C   0  0  0  0  0
    1.7188   -4.7102    1.2090 C   0  0  0  0  0
    2.2554   -3.5271    0.7042 C   0  0  0  0  0
    2.5134   -2.5472    1.5816 F   0  0  0  0  0
    2.1252   -4.2763   -3.0755 C   0  0  0  0  0
    2.8220   -5.3033   -3.6229 F   0  0  0  0  0
    0.8836   -4.3120   -3.6371 F   0  0  0  0  0
    2.6876   -3.1330   -3.5524 F   0  0  0  0  0
    7.0454   -0.0405    0.6864 C   0  0  0  0  0
    7.7139   -0.7526    1.8980 C   0  0  0  0  0
    9.2215   -0.5321    1.7729 C   0  0  0  0  0
   10.0152   -1.4869    1.1186 C   0  0  0  0  0
   11.3927   -1.2983    0.9883 C   0  0  0  0  0
   11.9965   -0.1566    1.5122 C   0  0  0  0  0
   11.2213    0.8067    2.1537 C   0  0  0  0  0
    9.8425    0.6275    2.2703 C   0  0  0  0  0
    7.1507   -0.2855    3.1835 N   0  0  0  0  0
    7.7455   -0.9873    4.3381 C   0  0  0  0  0
    6.9818   -0.6071    5.6121 C   0  0  0  0  0
    7.5726   -1.2785    6.8491 C   0  0  0  0  0
    7.4255   -2.8018    6.8952 C   0  0  0  0  0
    8.1701   -3.3750    7.7342 O   0  0  0  0  0
    6.5628   -3.2949    6.1054 O   0  0  0  0  0
    2.6648    2.1628    1.4573 C   0  0  0  0  0
    2.3003    3.1425    0.5173 C   0  0  0  0  0
    1.6692    4.3213    0.9102 C   0  0  0  0  0
    1.3990    4.5067    2.2690 C   0  0  0  0  0
    1.7348    3.5282    3.2106 C   0  0  0  0  0
    2.3725    2.3550    2.8081 C   0  0  0  0  0
    1.2567    5.3426    0.1048 O   0  0  0  0  0
    1.4517    5.1988   -1.2981 C   0  0  0  0  0
    2.5205    2.8700   -0.7795 F   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    0.3265    0.8693    0.9565 H   0  0  0  0  0
    0.4669   -1.3461    0.1624 H   0  0  0  0  0
    0.7545    0.4706   -1.3577 H   0  0  0  0  0
    3.8403   -2.2867   -1.9060 H   0  0  0  0  0
    2.2681   -1.5132   -1.8050 H   0  0  0  0  0
    1.1694   -6.3398   -1.7039 H   0  0  0  0  0
    0.9123   -6.6472    0.7281 H   0  0  0  0  0
    1.6091   -4.8380    2.2829 H   0  0  0  0  0
    7.3577    1.0121    0.6580 H   0  0  0  0  0
    7.4291   -0.4812   -0.2435 H   0  0  0  0  0
    7.4997   -1.8265    1.8172 H   0  0  0  0  0
    9.5656   -2.3930    0.7177 H   0  0  0  0  0
   11.9984   -2.0523    0.4924 H   0  0  0  0  0
   13.0716   -0.0235    1.4325 H   0  0  0  0  0
   11.6902    1.6898    2.5792 H   0  0  0  0  0
    9.2505    1.3814    2.7880 H   0  0  0  0  0
    6.1576   -0.5054    3.1983 H   0  0  0  0  0
    8.7932   -0.6984    4.4677 H   0  0  0  0  0
    7.7106   -2.0686    4.1742 H   0  0  0  0  0
    5.9222   -0.8735    5.5109 H   0  0  0  0  0
    7.0216    0.4803    5.7524 H   0  0  0  0  0
    7.0699   -0.8830    7.7407 H   0  0  0  0  0
    8.6338   -1.0189    6.9385 H   0  0  0  0  0
    0.9306    5.4309    2.6025 H   0  0  0  0  0
    1.5295    3.7018    4.2659 H   0  0  0  0  0
    2.6754    1.6289    3.5632 H   0  0  0  0  0
    1.0776    6.1049   -1.7836 H   0  0  0  0  0
    0.8684    4.3544   -1.6812 H   0  0  0  0  0
    2.5117    5.0990   -1.5507 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 15 16  2  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 30  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 70  1  0  0  0
 41 42  2  0  0  0
 41 71  1  0  0  0
 42 72  1  0  0  0
 43 44  1  0  0  0
 44 73  1  0  0  0
 44 74  1  0  0  0
 44 75  1  0  0  0
M  CHG  2  36  -1  46   1
M  END

>  <Chemical Name>
Elagolix sodium

>  <PubChem CID>
24785956

>  <Formula>
C32H29F5N3NaO5

>  <Molecular Weight>
653.582000

>  <IUPAC Name>
sodium;4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)CC(C3=CC=CC=C3)NCCCC(=O)[O-])C4=C(C(=CC=C4)OC)F.[Na+]

>  <Isomeric SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)[O-])C4=C(C(=CC=C4)OC)F.[Na+]

>  <InChI Std. ID>
InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1

>  <InChI Key>
DQYGXRQUFSRDCH-UQIIZPHYSA-M

