Mrv2304 07142321572D          

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M  END
> <DATABASE_ID>
DBSALT003295

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CC1(C)CCC(=C(CN2CCN(CC2)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(N[C@H](CCN3CCOCC3)CSC3=CC=CC=C3)C=C2)S(=O)(=O)C(F)(F)F)C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H55ClF3N5O6S3.2ClH/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40;;/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57);2*1H/t38-;;/m1../s1

> <INCHI_KEY>
WDVGRPCSLPVWKC-VROLVAQFSA-N

> <FORMULA>
C47H57Cl3F3N5O6S3

> <MOLECULAR_WEIGHT>
1047.53

> <EXACT_MASS>
1045.2488657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.077706962821271

> <JCHEM_AVERAGE_POLARIZABILITY>
101.50326993216147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)benzamide dihydrochloride

> <JCHEM_LOGP>
8.222081100669536

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.235332095178205

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285710845736925

> <JCHEM_PKA_STRONGEST_BASIC>
8.153694392624564

> <JCHEM_POLAR_SURFACE_AREA>
128.35999999999999

> <JCHEM_REFRACTIVITY>
256.3621999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
navitoclax dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003295

> <NAME>
Navitoclax dihydrochloride

> <DRUG_DRUGBANK_ID>
DB12340

> <DRUG_NAME>
Navitoclax

> <CAS_NUMBER>
1093851-28-5

> <UNII>
W8FZ00AY2S

$$$$