Mrv1652302241718312D          

 52 59  0  0  1  0            999 V2000
   -0.9001   -2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -1.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    0.1761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6378    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    0.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3670    0.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8363    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -0.4003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0923   -1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7260   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -1.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    0.1761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6295    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925    0.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6247    0.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1554    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8994   -1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7177   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368    1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.9345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -5.3470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -4.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -5.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -6.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7862   -4.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -6.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  2  0  0  0  0
 17 16  1  6  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  2  1  1  0  0  0
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  7 19  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 26 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 37  1  6  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 23  1  1  0  0  0
 39 40  1  0  0  0  0
 28 40  1  0  0  0  0
 35 41  1  6  0  0  0
 31 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
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 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 43 52  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002223

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35.CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/2C17H19NO3.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*10-,11+,13-,16-,17-;1-,2-/m001/s1

> <INCHI_KEY>
SVTKSKRNLMAUKF-HAIKCVHQSA-N

> <FORMULA>
C38H44N2O12

> <MOLECULAR_WEIGHT>
720.772

> <EXACT_MASS>
720.289424865

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
29.995672881510338

> <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); (2R,3R)-2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005764

> <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>
10.25560977784481

> <JCHEM_PKA_STRONGEST_BASIC>
9.121584985349962

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
80.1224

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_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); L(+)-tartaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002223

> <NAME>
Morphine tartrate

> <DRUG_DRUGBANK_ID>
DB00295

> <DRUG_NAME>
Morphine

> <CAS_NUMBER>
302-31-8

> <UNII>
U3NSU23LHD

$$$$