Mrv1909 12142014322D          

 27 30  0  0  0  0            999 V2000
    0.8568    0.2886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2801    1.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8568    1.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0356    1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -0.4406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1012   -0.4406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5246    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -1.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -1.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    3.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -3.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -3.0577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -3.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10  1  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 13 16  1  6  0  0  0
 12  1  1  0  0  0  0
 12 17  1  1  0  0  0
 18  8  1  0  0  0  0
 19 18  1  0  0  0  0
  3 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  1  0  0  0
 23 20  1  0  0  0  0
  2 24  1  1  0  0  0
  2  1  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  3  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003135

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3.CHNS/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;2-1-3/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;3H/t11-,12+,13-,17-,18-;/m0./s1

> <INCHI_KEY>
HVXYRJWFMXAVJG-FFHNEAJVSA-N

> <FORMULA>
C19H24N2O3S

> <MOLECULAR_WEIGHT>
360.47

> <EXACT_MASS>
360.150763815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9953558932491273

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65972084186298

> <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[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-ol; sulfanylformonitrile

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.5489654796666665

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.151551128315674

> <JCHEM_PKA_STRONGEST_BASIC>
9.331082819397679

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
83.6421

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketocaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003135

> <NAME>
Dihydrocodeine thiocyanate

> <DRUG_DRUGBANK_ID>
DB01551

> <DRUG_NAME>
Dihydrocodeine

> <CAS_NUMBER>
84824-87-3

> <UNII>
442C0H2H3P

$$$$