Mrv1909 12101922542D          

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 38 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002902

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.ClC1=CC=C2N(C3CCN(CCCN4C(=O)NC5=CC=CC=C45)CC3)C(=O)NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
OAUUYDZHCOULIO-BTJKTKAUSA-N

> <FORMULA>
C26H28ClN5O6

> <MOLECULAR_WEIGHT>
541.99

> <EXACT_MASS>
541.1728113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.63584344568316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.900103093

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.142072329278523

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.524702280602332

> <JCHEM_PKA_STRONGEST_BASIC>
7.0286370818592845

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
119.37369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002902

> <NAME>
Domperidone maleate

> <DRUG_DRUGBANK_ID>
DB01184

> <DRUG_NAME>
Domperidone

> <CAS_NUMBER>
83898-65-1

> <UNII>
899U5WF46A

$$$$