295
  Mrv1902 03251922202D          

 32 36  0  0  1  0            999 V2000
    2.1326    0.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -2.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    2.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1120   -0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8265   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6831   -0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8742    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1120   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -1.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -1.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -1.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -2.0837    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1808   -0.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    2.0838    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1806    0.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -2.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 23  1  6  0  0  0
  8 14  1  0  0  0  0
  8 24  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  2  0  0  0  0
 26 28  2  0  0  0  0
 26 32  2  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2  27  -1  29  -1
M  END
> <DATABASE_ID>
DBMET02313

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO9S2/c1-18-7-6-17-10-3-5-13(27-29(22,23)24)16(17)25-15-12(26-28(19,20)21)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16H,6-8H2,1H3,(H,19,20,21)(H,22,23,24)/p-2/t10-,11+,13-,16-,17-/m0/s1

> <INCHI_KEY>
AUFCIZAOKKPTPQ-KBQPJGBKSA-L

> <FORMULA>
C17H17NO9S2

> <MOLECULAR_WEIGHT>
443.44

> <EXACT_MASS>
443.035570639

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45917923296596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-10-(sulfonatooxy)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl sulfate

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-2.350238656327274

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.7292461525341862

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4554884085283764

> <JCHEM_PKA_STRONGEST_BASIC>
9.092711542916941

> <JCHEM_POLAR_SURFACE_AREA>
145.32999999999998

> <JCHEM_REFRACTIVITY>
97.86259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-10-(sulfonatooxy)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02313

> <NAME>
Morphine ethereal sulfate

$$$$