Mrv1718007031813332D          

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    2.2058    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6698    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB14185

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=C(Cl)C(Cl)=CC=C3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3

> <INCHI_KEY>
DDINXHAORAAYAD-UHFFFAOYSA-N

> <FORMULA>
C36H51Cl2N3O4

> <MOLECULAR_WEIGHT>
660.72

> <EXACT_MASS>
659.3256625

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
76.94560470813805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl dodecanoate

> <ALOGPS_LOGP>
7.91

> <JCHEM_LOGP>
9.328087900666665

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.460056905870227

> <JCHEM_POLAR_SURFACE_AREA>
62.32

> <JCHEM_REFRACTIVITY>
183.74150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aripiprazole lauroxil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14185

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001351

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aripiprazole lauroxil

> <SYNONYMS>
Aripiprazole lauroxil

> <PRODUCTS>
Aristada; Aristada Initio

$$$$