Mrv1572004221605572D          

 35 36  0  0  1  0            999 V2000
    0.5655    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.4651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1530    1.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7049    2.6599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -1.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -1.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    0.7145    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
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 20 14  1  1  0  0  0
 21  1  1  1  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 21 24  1  6  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 32 28  1  0  0  0  0
 20 33  1  6  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000901

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.[H][C@]1(CCO[C@](C)(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1

> <INCHI_KEY>
PMGQWSIVQFOFOQ-YKVZVUFRSA-N

> <FORMULA>
C25H30ClNO5

> <MOLECULAR_WEIGHT>
459.97

> <EXACT_MASS>
459.1812508

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
38.932330578645775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.923333277

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.551244750561702

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
101.64759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clemastine; fumaric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000901

> <NAME>
Clemastine fumarate

> <DRUG_DRUGBANK_ID>
DB00283

> <DRUG_NAME>
Clemastine

> <CAS_NUMBER>
14976-57-9

> <UNII>
19259EGQ3D

$$$$