
 NF-058

 98 97  0  0  0  0  0  0  0  0999 V2000
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    2.5568   -0.5326    1.2631 C   0  0  0  0  0
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    3.9230   -2.2020    0.4111 C   0  0  0  0  0
    2.8329   -1.9050    1.2003 C   0  0  0  0  0
    4.0570   -0.7452   -1.6024 C   0  0  0  0  0
    4.7537   -0.2231   -2.5486 N   0  0  0  0  0
    6.1076    0.2740   -2.6946 C   0  0  0  0  0
    7.0422    0.6746   -1.6651 C   0  0  0  0  0
    7.5327   -0.0563   -0.5355 C   0  0  0  0  0
    7.8317    0.5837    0.6695 C   0  0  0  0  0
    7.6650    1.9538    0.7020 C   0  0  0  0  0
    7.6921    2.6756   -0.4882 C   0  0  0  0  0
    7.5109    2.0129   -1.7241 C   0  0  0  0  0
    7.6495    2.6125   -2.9974 C   0  0  0  0  0
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    8.6628    4.0644   -3.2790 S   0  0  0  0  0
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   10.1674    3.4785   -3.2487 O   0  0  0  0  0
    6.7286    2.6553    2.1117 S   0  0  0  0  0
    5.6410    3.3366    1.4010 O   0  0  0  0  0
    6.2391    1.4467    2.7758 O   0  0  0  0  0
    7.7489    3.4357    2.7836 O   0  0  0  0  0
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    9.2103   -2.0141   -0.7967 O   0  0  0  0  0
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    3.2663    1.8224    0.8432 N   0  0  0  0  0
    2.0183    2.2774    0.9492 C   0  0  0  0  0
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    1.8219    2.0780    3.2155 C   0  0  0  0  0
    1.7574    1.1542    4.2785 C   0  0  0  0  0
    2.2962    1.5262    5.5135 C   0  0  0  0  0
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    2.2914    3.3860    3.4568 C   0  0  0  0  0
    2.2673    5.2676    5.1282 C   0  0  0  0  0
    1.3471    6.0487    4.6364 N   0  0  0  0  0
    0.6740    5.9712    3.4084 C   0  0  0  0  0
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    1.0722    6.9528    2.4850 C   0  0  0  0  0
   -0.6627    5.8110   -1.0171 S   0  0  0  0  0
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    0.9979   -0.1354    4.2735 C   0  0  0  0  0
    1.6129    2.2283   -0.2190 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
    1.0000    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
   -0.2816   -1.0462    0.2252 H   0  0  0  0  0
    1.1395   -1.5633   -0.5769 H   0  0  0  0  0
    1.0730    0.4616   -1.5994 H   0  0  0  0  0
    5.2917    0.8700    0.0635 H   0  0  0  0  0
    4.2821   -3.2187    0.2391 H   0  0  0  0  0
    2.3321   -2.6908    1.7692 H   0  0  0  0  0
    7.9605    0.0312    1.5987 H   0  0  0  0  0
    7.6632    3.7636   -0.4111 H   0  0  0  0  0
    7.2041    2.4402   -5.1090 H   0  0  0  0  0
    5.6426    0.5788   -4.7821 H   0  0  0  0  0
   10.7178    4.1036   -2.7281 H   0  0  0  0  0
    7.7699   -2.4394   -2.5839 H   0  0  0  0  0
    4.0511    2.5172    1.0500 H   0  0  0  0  0
    2.3046    0.8495    6.3659 H   0  0  0  0  0
    2.9425    3.1367    6.7593 H   0  0  0  0  0
    2.3292    4.1337    2.6682 H   0  0  0  0  0
   -1.7879    2.0623    4.0984 H   0  0  0  0  0
   -1.5585    3.6149    0.1429 H   0  0  0  0  0
    0.9343    7.7317    0.4903 H   0  0  0  0  0
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    0.6214    5.0977    6.4160 H   0  0  0  0  0
    1.3276   -0.8041    5.0756 H   0  0  0  0  0
    1.1267   -0.6896    3.3479 H   0  0  0  0  0
   -0.0678    0.0673    4.4227 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 76  1  0  0  0
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 10 11  2  0  0  0
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 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
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 40 42  1  0  0  0
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 42 66  1  0  0  0
 42 43  2  0  0  0
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 51 52  1  0  0  0
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 58 61  1  0  0  0
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 62 63  2  0  0  0
 65 95  1  0  0  0
 67 96  1  0  0  0
 67 97  1  0  0  0
 67 98  1  0  0  0
M  CHG  8  27  -1  32  -1  57  -1  61  -1  66  -1  68  -1  69   1  70   1
M  CHG  4  71   1  72   1  73   1  74   1
M  END

>  <Chemical Name>
NF-058

>  <PubChem CID>
136880425

>  <Formula>
C37H24N4Na6O21S6

>  <Molecular Weight>
1190.905000

>  <IUPAC Name>
hexasodium;N-(4,8-disulfo-6-sulfonatonaphthalen-1-yl)-4-methyl-3-[[N-[2-methyl-5-[C-oxido-N-(8-sulfo-4,6-disulfonatonaphthalen-1-yl)carbonimidoyl]phenyl]-C-oxidocarbonimidoyl]amino]benzenecarboximidate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(=NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)[O-])NC(=NC4=C(C=CC(=C4)C(=NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)O)[O-])C)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(=NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)[O-])NC(=NC4=C(C=CC(=C4)C(=NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)O)[O-])C)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C37H30N4O21S6.6Na/c1-17-3-5-19(35(42)38-25-7-9-29(65(51,52)53)23-13-21(63(45,46)47)15-31(33(23)25)67(57,58)59)11-27(17)40-37(44)41-28-12-20(6-4-18(28)2)36(43)39-26-8-10-30(66(54,55)56)24-14-22(64(48,49)50)16-32(34(24)26)68(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>
PKIBZPJHFBDBAY-UHFFFAOYSA-H

