Mrv0541 08221314502D          

 33 33  0  0  0  0            999 V2000
   -1.6076   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5941   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5941   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  2  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000400

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
MMMNTDFSPSQXJP-UHFFFAOYSA-N

> <FORMULA>
C24H31NO8

> <MOLECULAR_WEIGHT>
461.5048

> <EXACT_MASS>
461.204966973

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9866015446163463

> <JCHEM_AVERAGE_POLARIZABILITY>
31.803214237987664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.1653286513333345

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.86708705664583

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
84.9682

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000400

> <NAME>
Orphenadrine citrate

> <DRUG_DRUGBANK_ID>
DB01173

> <DRUG_NAME>
Orphenadrine

> <CAS_NUMBER>
4682-36-4

> <UNII>
X0A40N8I4S

$$$$