Mrv1652302241718312D          

 25 28  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
    5.3340   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7465    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -0.0000    0.0000 O   0  5  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 14 20  1  6  0  0  0
 10 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  CHG  2  22   1  25  -1
M  END
> <DATABASE_ID>
DBSALT002221

> <DATABASE_NAME>
drugbank

> <SMILES>
O[N+]([O-])=O.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/C17H19NO3.HNO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;2-1(3)4/h2-5,10-11,13,16,19-20H,6-8H2,1H3;(H,2,3,4)/t10-,11+,13-,16-,17-;/m0./s1

> <INCHI_KEY>
VHBDDUMTLJSZDR-VYKNHSEDSA-N

> <FORMULA>
C17H20N2O6

> <MOLECULAR_WEIGHT>
348.355

> <EXACT_MASS>
348.132136372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
29.995672881510338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(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; nitric acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005764

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <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>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(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; nitric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002221

> <NAME>
Morphine nitrate

> <DRUG_DRUGBANK_ID>
DB00295

> <DRUG_NAME>
Morphine

> <CAS_NUMBER>
596-16-7

> <UNII>
DV2P23JCWV

$$$$