Mrv1572004041621132D          

 57 64  0  0  0  0            999 V2000
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   -1.5800    4.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6786    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8793    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0100    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6765    3.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9462    3.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246    4.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    1.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9864    0.5033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6804    2.7726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7089    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    2.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0236    3.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    3.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9447   -3.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1240   -3.3519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3224   -0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
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 10  3  1  0  0  0  0
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 39 57  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000031

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C18H21NO3.H2O4S/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)/t2*11-,12+,13-,17-,18-;/m00./s1

> <INCHI_KEY>
BCXHDORHMMZBBZ-DORFAMGDSA-N

> <FORMULA>
C36H44N2O10S

> <MOLECULAR_WEIGHT>
696.81

> <EXACT_MASS>
696.271666799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
32.04606998898081

> <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

> <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>
41.93000000000001

> <JCHEM_REFRACTIVITY>
84.6047

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000031

> <NAME>
Codeine sulfate anhydrous

> <DRUG_DRUGBANK_ID>
DB00318

> <DRUG_NAME>
Codeine

> <CAS_NUMBER>
1420-53-7

> <UNII>
AVW5HY4N2E

$$$$