Mrv1533004241523112D          

 28 29  0  0  0  0            999 V2000
    4.2868    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09089

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3

> <INCHI_KEY>
LORDFXWUHHSAQU-UHFFFAOYSA-N

> <FORMULA>
C22H29NO5

> <MOLECULAR_WEIGHT>
387.476

> <EXACT_MASS>
387.204573038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.42832252590719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.109692755999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.476314387508435

> <JCHEM_POLAR_SURFACE_AREA>
57.23000000000001

> <JCHEM_REFRACTIVITY>
108.93700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimebutine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09089

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trimebutine

> <SYNONYMS>
2-Dimethylamino-2-phenylbutyl 3,4,5-trimethoxybenzoat; Trimébutine; Trimebutine; Trimebutino

> <PRODUCTS>
Apo-trimebutine; Mint-trimebutine; Modulon; Modulon Inj 50mg/5ml; Modulon Tab 100mg

> <INTERNATIONAL_BRANDS>
Altrip; Anytin; Biorgan; Bumetin; Butikinon; Cerekinon; Cineprac; Colixane; Colonix; Colperin; Coltrim; Colypan; Crobutin; Debretin; Debricalm; Debricol; Debridat; Digerent; Diway; Dolpic Forte; Esun; Eumotil; Eumotrix; Eutransil; Fenatrop; Garapepsin; Gaspat; Gast Reg; Gismotal; Ircolon; Libertrim; Mebucolon; Mebutit; Miopropan; Neotina; Nepten; Newbutin SR; Ni Wei Fu; Normopax; Plidex; Polibutin; Polybutine; Procinet NF; Puridat Fort; Rui Jian; Sakion; Shuang Di; Spabutine; Supeslone; Tarabutine; Tefmetin; Tempolib; Tidomel; Timotor; Transacalm; Trebutel; Tribudat; Tributin; Tributina; Tribux; Trim; Trimebutina; Trimedat; Trimedine; Trimotil; Trimspa; VeM; Yuan Sheng Li Wei

> <SALTS>
Trimebutine maleate

$$$$