Mrv1909 12152018142D          

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    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16160

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CN(CC(=O)N2CC(C)(C)C3=C2C=C(CC2=CC=C(F)C=C2)C(CO)=N3)[C@@H](CN2CCOC[C@H]2C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1

> <INCHI_KEY>
YCXOHEXZVKOGEV-DNRQZRRGSA-N

> <FORMULA>
C30H42FN5O3

> <MOLECULAR_WEIGHT>
539.696

> <EXACT_MASS>
539.327168395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9693497704216671

> <JCHEM_AVERAGE_POLARIZABILITY>
59.53421345445369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1H,2H,3H-pyrrolo[3,2-b]pyridin-1-yl}-2-[(2R,5R)-5-methyl-2-{[(3R)-3-methylmorpholin-4-yl]methyl}piperazin-1-yl]ethan-1-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.6233117396666668

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.49476751291493

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.18169591620951

> <JCHEM_PKA_STRONGEST_BASIC>
8.373556866481655

> <JCHEM_POLAR_SURFACE_AREA>
81.17

> <JCHEM_REFRACTIVITY>
149.72039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16160

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tolinapant

> <SALTS>
Tolinapant L-(+)-lactic acid

$$$$