Mrv0541 08221314492D          

 55 62  0  0  1  0            999 V2000
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 37 55  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000122

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])O.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;/m00./s1

> <INCHI_KEY>
USAHOPJHPJHUNS-IFCNUISUSA-N

> <FORMULA>
C34H40N2O10S

> <MOLECULAR_WEIGHT>
668.754

> <EXACT_MASS>
668.2403662

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9921065862958438

> <JCHEM_AVERAGE_POLARIZABILITY>
30.005685392898705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol); sulfuric acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005768

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.783109642505979

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.255609777844809

> <JCHEM_PKA_STRONGEST_BASIC>
9.121584985349962

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
80.1224

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000122

> <NAME>
Morphine sulfate

> <DRUG_DRUGBANK_ID>
DB00295

> <DRUG_NAME>
Morphine

> <CAS_NUMBER>
64-31-3

> <UNII>
DY70C97N30

$$$$