
 CHEMBL268784

 92 91  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.0725   -5.6370 C   0  0  0  0  0
    7.2798   -0.2238   -5.1247 C   0  0  0  0  0
    6.2955   -0.4912   -4.1811 C   0  0  0  0  0
    5.5285    0.5375   -3.6334 C   0  0  0  0  0
    5.7563    1.8479   -4.0431 C   0  0  0  0  0
    6.5796    2.1070   -5.1427 C   0  0  0  0  0
    6.4917    3.3685   -5.9524 C   0  0  0  0  0
    7.4838    3.7453   -6.5785 O   0  0  0  0  0
    5.2732    4.0456   -6.1249 N   0  0  0  0  0
    4.5453    4.5456   -5.0218 C   0  0  0  0  0
    3.3270    3.9138   -4.4944 C   0  0  0  0  0
    2.4882    2.8187   -4.9604 C   0  0  0  0  0
    1.3240    2.3748   -4.2697 C   0  0  0  0  0
    1.0007    2.8702   -3.0425 C   0  0  0  0  0
    1.7633    3.9056   -2.5481 C   0  0  0  0  0
    2.9223    4.4077   -3.2079 C   0  0  0  0  0
    3.7614    5.3281   -2.5153 C   0  0  0  0  0
    4.7940    6.0340   -3.1336 C   0  0  0  0  0
    5.1623    5.6576   -4.4090 C   0  0  0  0  0
    4.0805    4.9013   -0.7395 S   0  0  0  0  0
    2.7944    4.9284   -0.0567 O   0  0  0  0  0
    4.5694    3.5341   -0.9207 O   0  0  0  0  0
    5.0798    5.8642   -0.2828 O   0  0  0  0  0
   -0.0458    1.9330   -2.0110 S   0  0  0  0  0
    0.4295    1.9585   -0.5828 O   0  0  0  0  0
   -1.4388    2.0791   -2.1349 O   0  0  0  0  0
    0.4004    0.4916   -1.9838 O   0  0  0  0  0
    2.8582    1.5149   -6.2066 S   0  0  0  0  0
    2.8468    0.3565   -5.2788 O   0  0  0  0  0
    1.6818    1.6131   -7.0535 O   0  0  0  0  0
    4.1376    1.8037   -6.7999 O   0  0  0  0  0
    4.2757    0.2193   -3.0328 N   0  0  0  0  0
    3.9351    0.4177   -1.7411 C   0  0  0  0  0
    2.8331    0.0535   -1.2287 O   0  0  0  0  0
    4.8614    1.0216   -0.9529 N   0  0  0  0  0
    4.7627    1.0218    0.4407 C   0  0  0  0  0
    3.7971    1.7852    1.1209 C   0  0  0  0  0
    3.6927    1.7601    2.4971 C   0  0  0  0  0
    4.2775    0.6861    3.1385 C   0  0  0  0  0
    4.9585   -0.2819    2.3627 C   0  0  0  0  0
    5.4088   -0.0025    1.0857 C   0  0  0  0  0
    4.3060   -1.6068    2.3836 C   0  0  0  0  0
    3.8028   -2.0099    1.3277 O   0  0  0  0  0
    3.9902   -2.0163    3.6308 N   0  0  0  0  0
    3.6874   -3.3476    3.8761 C   0  0  0  0  0
    2.3223   -3.7228    4.0322 C   0  0  0  0  0
    1.1078   -3.2056    3.3074 C   0  0  0  0  0
   -0.1150   -3.7930    3.6519 C   0  0  0  0  0
   -0.1817   -4.7865    4.6586 C   0  0  0  0  0
    0.9305   -5.2213    5.3773 C   0  0  0  0  0
    2.1982   -4.7208    5.0991 C   0  0  0  0  0
    3.3471   -5.2052    5.8280 C   0  0  0  0  0
    4.6426   -4.9375    5.4084 C   0  0  0  0  0
    4.8118   -4.0057    4.4288 C   0  0  0  0  0
    3.3673   -5.9735    7.5171 S   0  0  0  0  0
    4.3673   -5.1354    8.1848 O   0  0  0  0  0
    2.0178   -5.8002    8.0256 O   0  0  0  0  0
    3.7999   -7.3306    7.2052 O   0  0  0  0  0
   -1.7766   -5.6176    4.9664 S   0  0  0  0  0
   -1.3945   -6.9615    5.3673 O   0  0  0  0  0
   -2.3469   -4.7367    5.9770 O   0  0  0  0  0
   -2.3813   -5.5085    3.6370 O   0  0  0  0  0
    1.0048   -1.9375    2.0099 S   0  0  0  0  0
   -0.2509   -1.2585    1.6109 O   0  0  0  0  0
    1.3524   -2.1666    0.5842 O   0  0  0  0  0
    1.6919   -0.6222    2.0708 O   0  0  0  0  0
    2.6229    1.9754    0.4692 F   0  0  0  0  0
    6.0665   -1.7557   -3.7947 F   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
    1.0000    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
    8.0569    1.2572   -6.4821 H   0  0  0  0  0
    7.8768   -1.0325   -5.5345 H   0  0  0  0  0
    5.1936    2.6430   -3.5943 H   0  0  0  0  0
    5.5091    4.7786   -6.7912 H   0  0  0  0  0
    0.7482    1.5519   -4.7032 H   0  0  0  0  0
    1.4496    4.3603   -1.6119 H   0  0  0  0  0
    5.4234    6.7271   -2.5769 H   0  0  0  0  0
    6.0423    6.1228   -4.8577 H   0  0  0  0  0
    3.6430   -0.1645   -3.7570 H   0  0  0  0  0
    5.1050    1.9735   -1.3027 H   0  0  0  0  0
    3.0233    2.4281    3.0345 H   0  0  0  0  0
    3.9847    0.4817    4.1706 H   0  0  0  0  0
    5.9549   -0.7579    0.5131 H   0  0  0  0  0
    4.6399   -1.6664    4.3435 H   0  0  0  0  0
   -1.0556   -3.5501    3.1644 H   0  0  0  0  0
    0.7803   -6.0036    6.1294 H   0  0  0  0  0
    5.4953   -5.3422    5.9573 H   0  0  0  0  0
    5.8296   -3.6692    4.2414 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 75  1  0  0  0
  2  3  1  0  0  0
  2 76  1  0  0  0
  3  4  2  0  0  0
  3 68  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 77  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 78  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 79  1  0  0  0
 14 15  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 15 80  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 81  1  0  0  0
 19 82  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 32 33  1  0  0  0
 32 83  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 84  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 67  1  0  0  0
 38 39  2  0  0  0
 38 85  1  0  0  0
 39 40  1  0  0  0
 39 86  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 41 87  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44 88  1  0  0  0
 45 54  1  0  0  0
 45 46  2  0  0  0
 46 51  1  0  0  0
 46 47  1  0  0  0
 47 48  2  0  0  0
 47 63  1  0  0  0
 48 49  1  0  0  0
 48 89  1  0  0  0
 49 50  2  0  0  0
 49 59  1  0  0  0
 50 51  1  0  0  0
 50 90  1  0  0  0
 51 52  2  0  0  0
 52 53  1  0  0  0
 52 55  1  0  0  0
 53 54  2  0  0  0
 53 91  1  0  0  0
 54 92  1  0  0  0
 55 58  1  0  0  0
 55 57  2  0  0  0
 55 56  2  0  0  0
 59 62  1  0  0  0
 59 61  2  0  0  0
 59 60  2  0  0  0
 63 66  1  0  0  0
 63 65  2  0  0  0
 63 64  2  0  0  0
M  CHG  8  23  -1  27  -1  31  -1  58  -1  62  -1  66  -1  69   1  70   1
M  CHG  4  71   1  72   1  73   1  74   1
M  END

>  <Chemical Name>
CHEMBL268784

>  <PubChem CID>
13660948

>  <Formula>
C35H18F2N4Na6O21S6

>  <Molecular Weight>
1198.831000

>  <IUPAC Name>
hexasodium;8-[[4-fluoro-3-[[2-fluoro-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
C1=CC(=C(C=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])F)F.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
C1=CC(=C(C=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])F)F.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C35H24F2N4O21S6.6Na/c36-21-3-1-15(33(42)38-23-5-7-27(65(51,52)53)19-11-17(63(45,46)47)13-29(31(19)23)67(57,58)59)9-25(21)40-35(44)41-26-10-16(2-4-22(26)37)34(43)39-24-6-8-28(66(54,55)56)20-12-18(64(48,49)50)14-30(32(20)24)68(60,61)62;;;;;;/h1-14H,(H,38,42)(H,39,43)(H2,40,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6

>  <InChI Key>
AJDYCVVNMFYCNR-UHFFFAOYSA-H

