Mrv1572004221606302D          

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M  END
> <DATABASE_ID>
DBSALT001196

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)S(=O)(=O)N(C)C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3

> <INCHI_KEY>
KTOYYUONFQWSMW-UHFFFAOYSA-N

> <FORMULA>
C40H63N3O4S2

> <MOLECULAR_WEIGHT>
714.08

> <EXACT_MASS>
713.425999869

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
86.79727484238386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
10.050667645666667

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.857536226371728

> <JCHEM_POLAR_SURFACE_AREA>
70.16

> <JCHEM_REFRACTIVITY>
207.7145

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipotiazine palmitate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001196

> <NAME>
Pipotiazine palmitate

> <DRUG_DRUGBANK_ID>
DB01621

> <DRUG_NAME>
Pipotiazine

> <CAS_NUMBER>
37517-26-3

> <UNII>
4Q3H01QRMI

$$$$