Mrv1652312081619472D          

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    0.5444    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9733   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4739    2.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001471

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC.COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/2C14H18N4O3.H2O4S/c2*1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-5(2,3)4/h2*5-7H,4H2,1-3H3,(H4,15,16,17,18);(H2,1,2,3,4)

> <INCHI_KEY>
UILMMYFRNCCPLK-UHFFFAOYSA-N

> <FORMULA>
C28H38N8O10S

> <MOLECULAR_WEIGHT>
678.72

> <EXACT_MASS>
678.24316063

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
29.709222332283744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine); sulfuric acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2839073299999995

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.33440529178666

> <JCHEM_PKA_STRONGEST_BASIC>
7.156319189418069

> <JCHEM_POLAR_SURFACE_AREA>
105.50999999999999

> <JCHEM_REFRACTIVITY>
81.5094

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfuric acid; bis(trimethoprim)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001471

> <NAME>
Trimethoprim sulfate

> <DRUG_DRUGBANK_ID>
DB00440

> <DRUG_NAME>
Trimethoprim

> <CAS_NUMBER>
56585-33-2

> <UNII>
E377MF8EQ8

$$$$