Mrv0541 08261312282D          

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    2.0036  -10.4468    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.0968    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
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 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
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 50 30  1  0  0  0  0
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 86 80  2  0  0  0  0
M  CHG  8  58  -1  59  -1  60  -1  61  -1  62  -1  63  -1  87   1  88   1
M  CHG  4  89   1  90   1  91   1  92   1
M  END
> <DATABASE_ID>
DBSALT000540

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1=C(C=C(C=C1)C([O-])=NC1=C2C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)=C(C=C1)S(O)(=O)=O)N=C([O-])C1=CC(NC([O-])=NC2=CC=CC(=C2)C([O-])=NC2=C(C)C=CC(=C2)C([O-])=NC2=C3C(C=C(C=C3S(O)(=O)=O)S([O-])(=O)=O)=C(C=C2)S(O)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C51H40N6O23S6.6Na/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;;;;;;/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6

> <INCHI_KEY>
VAPNKLKDKUDFHK-UHFFFAOYSA-H

> <FORMULA>
C51H34N6Na6O23S6

> <MOLECULAR_WEIGHT>
1429.171

> <EXACT_MASS>
1427.938573614

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.8902729424086555

> <JCHEM_AVERAGE_POLARIZABILITY>
122.08611679499936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexasodium N-(4,8-disulfo-6-sulfonatonaphthalen-1-yl)-4-methyl-3-[({3-[({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carboximidato]phenyl}carboximidato)phenyl]amino}(oxido)methylidene)amino]phenyl}(oxido)methylidene)amino]benzene-1-carboximidate

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
9.114714327333335

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-6

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
-3.0925431557196177

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.511576243877485

> <JCHEM_PKA_STRONGEST_BASIC>
-7.403795752989099

> <JCHEM_POLAR_SURFACE_AREA>
518.1800000000001

> <JCHEM_REFRACTIVITY>
370.30990000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000540

> <NAME>
Suramin sodium

> <DRUG_DRUGBANK_ID>
DB04786

> <DRUG_NAME>
Suramin

> <CAS_NUMBER>
129-46-4

> <UNII>
89521262IH

$$$$