Mrv1909 05201915092D          

 37 39  0  0  1  0            999 V2000
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    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9626    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    0.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15299

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@@H](CS(=O)(=O)C(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)C1=CC=CC(Cl)=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)/t23-,24-,26-,28-/m1/s1

> <INCHI_KEY>
DRLCSJFKKILATL-YWCVFVGNSA-N

> <FORMULA>
C28H35Cl2NO5S

> <MOLECULAR_WEIGHT>
568.55

> <EXACT_MASS>
567.1612998

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.34891628059319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propane-2-sulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.864593443333332

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.192744639065245

> <JCHEM_PKA_STRONGEST_BASIC>
-0.004710756314911721

> <JCHEM_POLAR_SURFACE_AREA>
91.75

> <JCHEM_REFRACTIVITY>
146.03969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15299

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Navtemadlin

> <SYNONYMS>
{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[ (2S)-3 -methyl-1-(propan-2- ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl}acetic acid

$$$$