Mrv1902 03061922562D          

 35 34  0  0  0  0            999 V2000
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    0.6770   -5.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -4.1619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -3.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -4.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -4.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -6.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -5.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -4.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -4.1253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -3.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -4.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -4.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9053   -1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188   -0.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.9643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
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 26 27  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002848

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)C1=CC=C(\C=C\C2=C(O)C=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;2*3-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b4-1+;;

> <INCHI_KEY>
XVTQTNAKZYLTNZ-HFPMQDOPSA-N

> <FORMULA>
C20H28N4O9S2

> <MOLECULAR_WEIGHT>
532.58

> <EXACT_MASS>
532.129770846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
30.99877837839896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-hydroxyethane-1-sulfonic acid); 4-[(1E)-2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzene-1-carboximidamide

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.243840055523608

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21761460388819

> <JCHEM_PKA_STRONGEST_BASIC>
12.136800456905494

> <JCHEM_POLAR_SURFACE_AREA>
119.96999999999998

> <JCHEM_REFRACTIVITY>
106.83869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylphenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002848

> <SECONDARY_ACCESSION_NUMBERS>
APRD01024; DB01040

> <NAME>
Hydroxystilbamidine isethionate

> <DRUG_DRUGBANK_ID>
DB14753

> <DRUG_NAME>
Hydroxystilbamidine

> <CAS_NUMBER>
533-22-2

> <UNII>
0163PVD2QZ

$$$$