Mrv1572004221605582D          

 30 30  0  0  0  0            999 V2000
    3.4652   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -1.7944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    1.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -0.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  2  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 22 21  2  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
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000963

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
GVNWHCVWDRNXAZ-BTJKTKAUSA-N

> <FORMULA>
C20H23ClN2O5

> <MOLECULAR_WEIGHT>
406.86

> <EXACT_MASS>
406.1295495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
31.63456479906009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2719406193333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867034608008378

> <JCHEM_POLAR_SURFACE_AREA>
25.360000000000003

> <JCHEM_REFRACTIVITY>
82.12780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbinoxamine; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000963

> <NAME>
Carbinoxamine maleate

> <DRUG_DRUGBANK_ID>
DB00748

> <DRUG_NAME>
Carbinoxamine

> <CAS_NUMBER>
3505-38-2

> <UNII>
02O55696WH

$$$$