Mrv1572004041621152D          

 52 56  0  0  0  0            999 V2000
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    5.0143   -3.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7099   -0.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1564   -3.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5187    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2997   -2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
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 23  2  1  6  0  0  0
  2 39  1  0  0  0  0
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  3 40  1  0  0  0  0
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 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001843

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.OS(O)(=O)=O.COC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C.COC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C

> <INCHI_IDENTIFIER>
InChI=1S/2C18H21NO3.H2O4S.3H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4;;;/h2*3-6,11-13,17,20H,7-9H2,1-2H3;(H2,1,2,3,4);3*1H2/t2*11-,12+,13-,17-,18-;;;;/m00..../s1

> <INCHI_KEY>
BOLDZXRCJAJADM-AAXBYHQXSA-N

> <FORMULA>
C36H50N2O13S

> <MOLECULAR_WEIGHT>
750.86

> <EXACT_MASS>
750.303360852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15925777064005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-ol) sulfuric acid trihydrate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.3429512830000006

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782739294723577

> <JCHEM_PKA_STRONGEST_BASIC>
9.19278496599547

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
84.60470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis((-)-codeine) sulfuric acid trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001843

> <NAME>
Codeine sulfate

> <DRUG_DRUGBANK_ID>
DB00318

> <DRUG_NAME>
Codeine

> <CAS_NUMBER>
6854-40-6

> <UNII>
11QV9BS0CB

$$$$