Mrv1572004201615502D          

 28 28  0  0  0  0            999 V2000
   -0.9572   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    1.0313    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  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  1  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  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 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 27 24  2  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001402

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
KBAUFVUYFNWQFM-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O5

> <MOLECULAR_WEIGHT>
388.464

> <EXACT_MASS>
388.19982201

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
31.09071973477959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butanedioic acid; dimethyl({2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9619422236666666

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.866417098578472

> <JCHEM_POLAR_SURFACE_AREA>
25.360000000000003

> <JCHEM_REFRACTIVITY>
82.2373

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxylamine; succinic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001402

> <NAME>
Doxylamine succinate

> <DRUG_DRUGBANK_ID>
DB00366

> <DRUG_NAME>
Doxylamine

> <CAS_NUMBER>
562-10-7

> <UNII>
V9BI9B5YI2

$$$$