
 CHEMBL412037

100 99  0  0  0  0  0  0  0  0999 V2000
    3.5221    5.6844   -1.9100 C   0  0  0  0  0
    4.1852    4.4269   -1.9578 O   0  0  0  0  0
    3.7580    3.5268   -2.8906 C   0  0  0  0  0
    2.4332    3.1125   -3.0849 C   0  0  0  0  0
    2.1584    2.0233   -3.9260 C   0  0  0  0  0
    3.1855    1.3014   -4.5358 C   0  0  0  0  0
    4.5070    1.7116   -4.3267 C   0  0  0  0  0
    4.7881    2.8188   -3.5215 C   0  0  0  0  0
    2.9584    0.0532   -5.3195 C   0  0  0  0  0
    3.9153   -0.3912   -5.9365 O   0  0  0  0  0
    1.7398   -0.5912   -5.1389 N   0  0  0  0  0
    1.5598   -1.9464   -5.5068 C   0  0  0  0  0
    1.1288   -2.9452   -4.5596 C   0  0  0  0  0
    0.5042   -2.7008   -3.2923 C   0  0  0  0  0
    0.1794   -3.7276   -2.4206 C   0  0  0  0  0
    0.6763   -4.9973   -2.6732 C   0  0  0  0  0
    1.2759   -5.3078   -3.8879 C   0  0  0  0  0
    1.4520   -4.3065   -4.8919 C   0  0  0  0  0
    1.9972   -4.5727   -6.1833 C   0  0  0  0  0
    2.1361   -3.5840   -7.1535 C   0  0  0  0  0
    1.9497   -2.2707   -6.7989 C   0  0  0  0  0
    2.7464   -6.1840   -6.6160 S   0  0  0  0  0
    3.7637   -6.2921   -5.5767 O   0  0  0  0  0
    1.6003   -7.0682   -6.5369 O   0  0  0  0  0
    3.2744   -5.9602   -7.9675 O   0  0  0  0  0
    0.8665   -6.0257   -1.1781 S   0  0  0  0  0
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    1.1137   -4.9282   -0.2186 O   0  0  0  0  0
   -0.4521   -6.6343   -1.0974 O   0  0  0  0  0
    0.2993   -1.1086   -2.6486 S   0  0  0  0  0
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    1.5566   -0.6706   -1.9329 O   0  0  0  0  0
   -0.1565   -0.0568   -3.5020 O   0  0  0  0  0
    1.3178    3.6724   -2.4128 N   0  0  0  0  0
    0.7155    2.9837   -1.4241 C   0  0  0  0  0
    1.1579    1.9061   -0.9443 O   0  0  0  0  0
   -0.4892    3.4172   -0.9741 N   0  0  0  0  0
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   -0.4627    2.8307    1.4163 C   0  0  0  0  0
   -1.0866    2.3066    2.5470 C   0  0  0  0  0
   -2.2645    1.5664    2.3986 C   0  0  0  0  0
   -2.7747    1.3283    1.1211 C   0  0  0  0  0
   -2.2900    2.1174    0.0349 C   0  0  0  0  0
   -3.3858   -0.0044    0.7253 C   0  0  0  0  0
   -3.7564   -0.0797   -0.4474 O   0  0  0  0  0
   -3.0426   -1.1951    1.3822 N   0  0  0  0  0
   -3.0863   -1.4844    2.7809 C   0  0  0  0  0
   -2.0756   -2.3371    3.4211 C   0  0  0  0  0
   -0.7819   -2.6237    2.9037 C   0  0  0  0  0
    0.0484   -3.6437    3.3075 C   0  0  0  0  0
   -0.1746   -4.1526    4.5531 C   0  0  0  0  0
   -1.3356   -3.8110    5.2517 C   0  0  0  0  0
   -2.3393   -2.9286    4.6938 C   0  0  0  0  0
   -3.5645   -2.5310    5.3059 C   0  0  0  0  0
   -4.4995   -1.6795    4.6700 C   0  0  0  0  0
   -4.2809   -1.1765    3.4085 C   0  0  0  0  0
   -4.1174   -2.9591    6.9965 S   0  0  0  0  0
   -5.3491   -3.6797    6.6983 O   0  0  0  0  0
   -3.0401   -3.7324    7.5828 O   0  0  0  0  0
   -4.2830   -1.6120    7.5463 O   0  0  0  0  0
    1.3464   -4.7880    5.3137 S   0  0  0  0  0
    1.8928   -5.6154    4.2460 O   0  0  0  0  0
    2.0448   -3.5051    5.4724 O   0  0  0  0  0
    0.8990   -5.4607    6.5159 O   0  0  0  0  0
    0.0799   -1.5395    1.9678 S   0  0  0  0  0
   -0.6557   -0.4841    1.2451 O   0  0  0  0  0
    1.1615   -0.5827    2.2628 O   0  0  0  0  0
    0.7286   -2.0190    0.7376 O   0  0  0  0  0
    0.9118    2.9633    1.4430 O   0  0  0  0  0
    1.2498    4.3587    1.6910 C   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
    4.2549    6.4584   -1.6658 H   0  0  0  0  0
    2.7960    5.6487   -1.0919 H   0  0  0  0  0
    3.0326    5.9547   -2.8509 H   0  0  0  0  0
    1.1251    1.7890   -4.1568 H   0  0  0  0  0
    5.3330    1.1656   -4.7933 H   0  0  0  0  0
    5.8308    3.1135   -3.3880 H   0  0  0  0  0
    0.9360   -0.1307   -4.7347 H   0  0  0  0  0
   -0.3298   -3.5950   -1.4693 H   0  0  0  0  0
    1.6317   -6.3306   -4.0400 H   0  0  0  0  0
    2.5072   -3.8198   -8.1459 H   0  0  0  0  0
    2.1892   -1.5004   -7.5274 H   0  0  0  0  0
    1.2904    4.6899   -2.3584 H   0  0  0  0  0
   -1.1016    3.8540   -1.6766 H   0  0  0  0  0
   -0.6461    2.3895    3.5444 H   0  0  0  0  0
   -2.7004    1.0894    3.2774 H   0  0  0  0  0
   -2.7545    2.0025   -0.9504 H   0  0  0  0  0
   -3.4906   -1.9725    0.8771 H   0  0  0  0  0
    0.9924   -3.8849    2.8137 H   0  0  0  0  0
   -1.4249   -4.2318    6.2510 H   0  0  0  0  0
   -5.4351   -1.4555    5.1873 H   0  0  0  0  0
   -5.0784   -0.6178    2.9277 H   0  0  0  0  0
    1.1111    4.6119    2.7458 H   0  0  0  0  0
    0.6749    5.0382    1.0503 H   0  0  0  0  0
    2.3073    4.4804    1.4342 H   0  0  0  0  0
  1  2  1  0  0  0
  1 77  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 80  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 81  1  0  0  0
  8 82  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 83  1  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 84  1  0  0  0
 16 17  2  0  0  0
 16 26  1  0  0  0
 17 18  1  0  0  0
 17 85  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
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 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
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 26 28  2  0  0  0
 26 27  2  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 34 35  1  0  0  0
 34 88  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 89  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 69  1  0  0  0
 40 41  2  0  0  0
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 41 42  1  0  0  0
 41 91  1  0  0  0
 42 43  2  0  0  0
 42 44  1  0  0  0
 43 92  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 46 93  1  0  0  0
 47 56  1  0  0  0
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 48 53  1  0  0  0
 48 49  1  0  0  0
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 49 65  1  0  0  0
 50 51  1  0  0  0
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 51 52  2  0  0  0
 51 61  1  0  0  0
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 53 54  2  0  0  0
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 55 56  2  0  0  0
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 65 66  2  0  0  0
 69 70  1  0  0  0
 70 98  1  0  0  0
 70 99  1  0  0  0
 70100  1  0  0  0
M  CHG  8  25  -1  29  -1  33  -1  60  -1  64  -1  68  -1  71   1  72   1
M  CHG  4  73   1  74   1  75   1  76   1
M  END

>  <Chemical Name>
CHEMBL412037

>  <PubChem CID>
11579046

>  <Formula>
C37H24N4Na6O23S6

>  <Molecular Weight>
1222.903000

>  <IUPAC Name>
hexasodium;8-[[4-methoxy-3-[[2-methoxy-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>
COC1=C(C=C(C=C1)C(=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-])OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C(=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-])OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C37H30N4O23S6.6Na/c1-63-27-7-3-17(35(42)38-23-5-9-29(67(51,52)53)21-13-19(65(45,46)47)15-31(33(21)23)69(57,58)59)11-25(27)40-37(44)41-26-12-18(4-8-28(26)64-2)36(43)39-24-6-10-30(68(54,55)56)22-14-20(66(48,49)50)16-32(34(22)24)70(60,61)62;;;;;;/h3-16H,1-2H3,(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>
XSLQMENDIIKEOZ-UHFFFAOYSA-H

