Mrv0541 02231214522D          
 
 21 23  0  0  1  0            999 V2000
   17.5264  -10.4991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5264   -9.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -10.9174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8572  -10.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572   -9.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793   -9.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9486  -10.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6179  -10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572   -8.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9486   -9.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793   -8.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6179  -10.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5682   -8.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1879   -8.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4545  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -11.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7512  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1695  -12.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1695  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00652

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1

> <INCHI_KEY>
InChIKey=VOKSWYLNZZRQPF-GDIGMMSISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.86191659961722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.209264491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.8936200460770922

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
285.4238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.590926857289439

> <JCHEM_PKA_STRONGEST_BASIC>
12.401294420402692

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
89.7993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentazocine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00652

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentazocine

> <SYNONYMS>
Pentazocin; Pentazocina; Pentazocine; Pentazocinum

> <BRANDS>
Fortal; Fortral; Fortwin; Pangon; Pentagin; Sosegon; Stopain; Talwin; Talwin PX

> <SALTS>
Pentazocine Hydrochloride; Pentazocine Lactate

$$$$