
 CHEMBL292768

 68 68  0  0  0  0  0  0  0  0999 V2000
    1.3326   -1.0473   -3.1346 C   0  0  0  0  0
    1.3435   -0.7959   -4.6307 C   0  0  0  0  0
    1.0630    0.6026   -5.1034 C   0  0  0  0  0
    0.6423    1.6986   -4.3546 C   0  0  0  0  0
    0.6039    2.9829   -4.9443 C   0  0  0  0  0
    0.7845    3.2322   -6.3174 C   0  0  0  0  0
    1.0526    2.0782   -7.0824 C   0  0  0  0  0
    1.2214    0.8129   -6.4842 C   0  0  0  0  0
    1.1678    2.0828   -8.5692 C   0  0  0  0  0
    0.5817    1.2111   -9.2184 O   0  0  0  0  0
    2.1340    3.0314   -9.2225 C   0  0  0  0  0
    0.6531    4.4136   -6.7726 O   0  0  0  0  0
    0.1250    1.5359   -3.0699 O   0  0  0  0  0
   -1.2169    2.0930   -3.1286 C   0  0  0  0  0
   -2.0605    1.4982   -2.0299 C   0  0  0  0  0
   -1.6940    1.9759   -0.6221 C   0  0  0  0  0
   -1.7127    0.8784    0.3386 O   0  0  0  0  0
   -2.9829    0.6724    0.8849 C   0  0  0  0  0
   -3.1487    0.3615    2.2606 C   0  0  0  0  0
   -4.4790    0.2204    2.7705 C   0  0  0  0  0
   -5.5761    0.3982    1.9277 C   0  0  0  0  0
   -5.4040    0.6447    0.5811 C   0  0  0  0  0
   -4.1235    0.7404    0.0702 C   0  0  0  0  0
   -6.9431    0.3271    2.4388 C   0  0  0  0  0
   -7.8918    0.5051    1.6876 O   0  0  0  0  0
   -7.0882    0.0433    3.8588 C   0  0  0  0  0
   -5.9352   -0.1620    4.6153 C   0  0  0  0  0
   -4.6523   -0.0876    4.1084 O   0  0  0  0  0
   -6.0690   -0.4557    5.9704 C   0  0  0  0  0
   -7.3450   -0.5270    6.5478 C   0  0  0  0  0
   -8.5071   -0.3073    5.7846 C   0  0  0  0  0
   -8.3602   -0.0224    4.4248 C   0  0  0  0  0
   -9.8879   -0.3735    6.4059 C   0  0  0  0  0
  -10.8716   -0.1548    5.6461 O   0  0  0  0  0
   -9.9364   -0.6453    7.6475 O   0  0  0  0  0
   -1.9774    0.2249    3.2220 C   0  0  0  0  0
   -1.1873   -1.0779    3.0748 C   0  0  0  0  0
   -0.0986   -0.8953    2.1085 C   0  0  0  0  0
    0.6603    0.1351    2.0368 O   0  0  0  0  0
    0.0063   -1.5256    0.9993 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.9737   -0.3356   -2.6048 H   0  0  0  0  0
    1.7059   -2.0538   -2.9224 H   0  0  0  0  0
    0.3172   -0.9809   -2.7311 H   0  0  0  0  0
    0.6400   -1.4851   -5.1135 H   0  0  0  0  0
    2.3488   -1.0587   -4.9891 H   0  0  0  0  0
    0.3393    3.8541   -4.3446 H   0  0  0  0  0
    1.4666   -0.0238   -7.1401 H   0  0  0  0  0
    1.5988    3.7283   -9.8703 H   0  0  0  0  0
    2.8360    2.4374   -9.8187 H   0  0  0  0  0
    2.7252    3.5836   -8.4886 H   0  0  0  0  0
   -1.7093    1.8401   -4.0808 H   0  0  0  0  0
   -1.1906    3.1823   -3.0054 H   0  0  0  0  0
   -2.0327    0.4037   -2.0883 H   0  0  0  0  0
   -3.0757    1.8369   -2.2614 H   0  0  0  0  0
   -2.3111    2.8171   -0.2833 H   0  0  0  0  0
   -0.6577    2.3321   -0.6127 H   0  0  0  0  0
   -6.2664    0.7597   -0.0753 H   0  0  0  0  0
   -4.1068    0.8671   -0.9981 H   0  0  0  0  0
   -5.1990   -0.6300    6.5938 H   0  0  0  0  0
   -7.4560   -0.7548    7.6086 H   0  0  0  0  0
   -9.2517    0.1481    3.8178 H   0  0  0  0  0
   -2.3384    0.2709    4.2562 H   0  0  0  0  0
   -1.3453    1.1153    3.1181 H   0  0  0  0  0
   -1.8302   -1.9164    2.7876 H   0  0  0  0  0
   -0.7165   -1.3340    4.0315 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 50  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 60  1  0  0  0
 23 61  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 32  1  0  0  0
 26 27  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 64  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 36 37  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
M  CHG  6  12  -1  35  -1  40  -1  41   1  42   1  43   1
M  END

>  <Chemical Name>
CHEMBL292768

>  <PubChem CID>
15839751

>  <Formula>
C30H25Na3O10

>  <Molecular Weight>
614.489000

>  <IUPAC Name>
trisodium;6-[3-(4-acetyl-2-ethyl-5-oxidophenoxy)propoxy]-5-(2-carboxylatoethyl)-9-oxoxanthene-2-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)[O-])OCCCOC2=C(C3=C(C=C2)C(=O)C4=C(O3)C=CC(=C4)C(=O)[O-])CCC(=O)[O-].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)[O-])OCCCOC2=C(C3=C(C=C2)C(=O)C4=C(O3)C=CC(=C4)C(=O)[O-])CCC(=O)[O-].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C30H28O10.3Na/c1-3-17-13-21(16(2)31)23(32)15-26(17)39-12-4-11-38-24-9-6-20-28(35)22-14-18(30(36)37)5-8-25(22)40-29(20)19(24)7-10-27(33)34;;;/h5-6,8-9,13-15,32H,3-4,7,10-12H2,1-2H3,(H,33,34)(H,36,37);;;/q;3*+1/p-3

>  <InChI Key>
BFQYUBLHBSIEEX-UHFFFAOYSA-K

