Mrv1652305091822472D          

 19 20  0  0  0  0            999 V2000
10005.128310004.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.700910005.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.986010006.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.267110005.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.986010006.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.274310004.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.990310004.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.699510004.9117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.985010004.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.985010003.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.699510003.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.413910003.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.413910004.4992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.842910006.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.128610005.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.128610004.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.842910004.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.557310004.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.557310005.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8  2  1  6  0  0  0
 13  1  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18  6  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2575

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1

> <INCHI_KEY>
TVYLLZQTGLZFBW-ZBFHGGJFSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.3752

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.452983864104386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4498614993333323

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.79521779464169

> <JCHEM_PKA_STRONGEST_BASIC>
9.231111081713522

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
78.26920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tramadol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2575

> <NAME>
Tramadol

> <CAS>
27203-92-5

> <SYNONYMS>
(+)-Tramadol; (+)-trans-2-(Dimethylaminomethyl)-1-(m-methoxyphenyl)cyclohexanol; ConZip; Durela; Ralivia; Rybix; Ryzolt; Tramal; Tridural; Ultram; Zytram xl

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic; Analgesic, Opioid; Narcotic; Metabolite; Synthetic Compound

$$$$