Mrv1909 02192102462D          

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M  END
> <DATABASE_ID>
DBSALT003156

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.[H][C@@](C)(N1N=C(C2=C1N=CN=C2N)C1=CC=C(OC(C)C)C(F)=C1)C1=C(C2=CC=CC(F)=C2)C(=O)C2=C(O1)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C31H24F3N5O3.C7H8O3S/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H,1-3H3,(H2,35,36,37);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

> <INCHI_KEY>
KYJWUPZPSXZEPG-NTISSMGPSA-N

> <FORMULA>
C38H32F3N5O6S

> <MOLECULAR_WEIGHT>
743.76

> <EXACT_MASS>
743.202539433

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010269328526053857

> <JCHEM_AVERAGE_POLARIZABILITY>
56.30697887291317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S)-1-{4-amino-3-[3-fluoro-4-(propan-2-yloxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one; 4-methylbenzene-1-sulfonic acid

> <JCHEM_LOGP>
6.134243426666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.684243137235647

> <JCHEM_PKA_STRONGEST_BASIC>
4.012962749174298

> <JCHEM_POLAR_SURFACE_AREA>
105.15

> <JCHEM_REFRACTIVITY>
163.22439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003156

> <NAME>
Umbralisib tosylate

> <DRUG_DRUGBANK_ID>
DB14989

> <DRUG_NAME>
Umbralisib

> <CAS_NUMBER>
1532533-72-4

> <UNII>
FU8XW5V3FS

$$$$