Mrv1572004041620562D          

 26 29  0  0  0  0            999 V2000
    0.0063   -0.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8168   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.0426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2178   -1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -1.4760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3775   -2.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.6611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2305   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -1.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0368   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -2.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -2.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    0.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -2.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.0722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  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  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 14 20  1  6  0  0  0
 21 11  1  0  0  0  0
  7 22  1  6  0  0  0
  3 23  1  1  0  0  0
  5 24  1  1  0  0  0
  4  6  1  0  0  0  0
  7 11  1  0  0  0  0
 13  9  2  0  0  0  0
  8 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001068

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12OC3=C4C(C[C@@]5([H])N(C)CC[C@@]14[C@@]5([H])C=C[C@@H]2O)=CC=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3.ClH/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;1H/t11-,12+,13-,17-,18-;/m0./s1

> <INCHI_KEY>
NUXLENPAZQNFAM-FFHNEAJVSA-N

> <FORMULA>
C18H22ClNO3

> <MOLECULAR_WEIGHT>
335.83

> <EXACT_MASS>
335.1288213

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.00161892520939

> <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-7,9,11(18),15-tetraen-14-ol hydrochloride

> <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>
13.782739294723573

> <JCHEM_PKA_STRONGEST_BASIC>
9.192784965995466

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001068

> <NAME>
Codeine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00318

> <DRUG_NAME>
Codeine

> <CAS_NUMBER>
1422-07-7

> <UNII>
406LPJ779Q

$$$$