Mrv1572004221606262D          

 60 62  0  0  1  0            999 V2000
   -0.3337   -2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -0.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0679   -1.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7995    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9523    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.8837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2158    0.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4985    1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -0.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2048   -1.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9364    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    1.0475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7991    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    0.8837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9210    0.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6637   -1.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    1.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777    1.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0483    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0483   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8733   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0483   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -5.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -1.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    1.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5425   -1.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    1.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
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 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
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 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 13 20  1  6  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 25 23  2  0  0  0  0
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 30 23  1  0  0  0  0
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 32 31  1  0  0  0  0
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 34 26  1  0  0  0  0
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 36 33  2  0  0  0  0
 36 35  1  0  0  0  0
 37 34  1  0  0  0  0
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 47 43  1  0  0  0  0
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 10 53  1  1  0  0  0
 11 54  1  6  0  0  0
 13 55  1  1  0  0  0
 16 56  1  1  0  0  0
 31 57  1  1  0  0  0
 32 58  1  6  0  0  0
 34 59  1  1  0  0  0
 37 60  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001986

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.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.5H2O/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);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1

> <INCHI_KEY>
GRVOTVYEFDAHCL-RTSZDRIGSA-N

> <FORMULA>
C34H50N2O15S

> <MOLECULAR_WEIGHT>
758.83

> <EXACT_MASS>
758.293190092

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
102

> <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[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene-10,14-diol) sulfuric acid pentahydrate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005768

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.78310964250598

> <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>
bis(morph) sulfuric acid pentahydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001986

> <NAME>
Morphine sulfate pentahydrate

> <DRUG_DRUGBANK_ID>
DB00295

> <DRUG_NAME>
Morphine

> <CAS_NUMBER>
6211-15-0

> <UNII>
X3P646A2J0

$$$$