Mrv1909 09212115372D          

 28 28  0  0  0  0            999 V2000
   -1.5966   -0.4447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9075   -0.8774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1743   -0.4608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -0.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    0.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  1 10  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  1 15  1  1  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  1  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 21  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003194

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO2.C4H4O4/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3;5-3(6)1-2-4(7)8/h5-8,10-12,15H,4,9,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,17+;/m0./s1

> <INCHI_KEY>
PMBFJKOESQBPHB-BHDCFXIMSA-N

> <FORMULA>
C21H27NO6

> <MOLECULAR_WEIGHT>
389.448

> <EXACT_MASS>
389.183837593

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9756480710998205

> <JCHEM_AVERAGE_POLARIZABILITY>
30.729614624544844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.354598059333333

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.602759823175465

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
82.16450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulbenicillin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003194

> <NAME>
Tilidine fumarate

> <DRUG_DRUGBANK_ID>
DB13787

> <DRUG_NAME>
Tilidine

> <CAS_NUMBER>
55567-81-2

> <UNII>
DXT828600R

$$$$