Mrv1909 11291916432D          

 29 28  0  0  1  0            999 V2000
    3.0909   -1.9817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -1.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    0.3294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2348    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.3320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1621   -0.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -3.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3411   -3.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -4.0494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2683   -4.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322   -2.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -4.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -4.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -3.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
  6 10  1  6  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 16 17  2  0  0  0  0
  7  6  1  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 28 29  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 18 22  1  6  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 27 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000150

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CN[C@@H](C)[C@@H](O)C1=CC=CC=C1.CN[C@@H](C)[C@@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10+;/m00./s1

> <INCHI_KEY>
CAVQBDOACNULDN-NRCOEFLKSA-N

> <FORMULA>
C20H32N2O6S

> <MOLECULAR_WEIGHT>
428.54

> <EXACT_MASS>
428.198107932

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
18.746662642168136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis((1S,2S)-2-(methylamino)-1-phenylpropan-1-ol); sulfuric acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.68730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000150

> <NAME>
Pseudoephedrine sulfate

> <DRUG_DRUGBANK_ID>
DB00852

> <DRUG_NAME>
Pseudoephedrine

> <CAS_NUMBER>
7460-12-0

> <UNII>
Y9DL7QPE6B

$$$$