Mrv1572004041621172D          

 26 29  0  0  0  0            999 V2000
   -0.8197    0.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0073    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.3123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4209    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383    1.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3816    1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4209   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -1.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    1.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2481    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888    1.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    1.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -1.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -2.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -2.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    2.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11 16  1  0  0  0  0
  1 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 15  4  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 14 19  1  6  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
  3 23  1  1  0  0  0
  6  4  1  0  0  0  0
  7 11  1  0  0  0  0
 13  9  2  0  0  0  0
 10  8  1  0  0  0  0
 18 15  1  0  0  0  0
  2  1  1  0  0  0  0
  7 25  1  6  0  0  0
  5 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001844

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3.H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-6,11-13,17,20H,7-9H2,1-2H3;1H2/t11-,12+,13-,17-,18-;/m0./s1

> <INCHI_KEY>
WRRSFOZOETZUPG-FFHNEAJVSA-N

> <FORMULA>
C18H23NO4

> <MOLECULAR_WEIGHT>
317.385

> <EXACT_MASS>
317.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.9635089259287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(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 hydrate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.3429512830000006

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782739294723577

> <JCHEM_PKA_STRONGEST_BASIC>
9.19278496599547

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
84.60470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-codeine hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001844

> <NAME>
Codeine monohydrate

> <DRUG_DRUGBANK_ID>
DB00318

> <DRUG_NAME>
Codeine

> <CAS_NUMBER>
6059-47-8

> <UNII>
Q830PW7520

$$$$