Mrv1909 05201915062D          

 29 32  0  0  1  0            999 V2000
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   -0.9226   -1.6017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4338   -0.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.4722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6363    0.7008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9477    1.9528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15275

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC1=CC=C2C3=NC(=CN3CCOC2=C1)N1[C@@H](COC1=O)C(F)F)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1

> <INCHI_KEY>
SGEUNORSOZVTOL-CABZTGNLSA-N

> <FORMULA>
C18H19F2N5O4

> <MOLECULAR_WEIGHT>
407.378

> <EXACT_MASS>
407.140510438

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18385265770424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({4-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaen-12-yl}amino)propanamide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.1567119363333327

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.610307091674054

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.189092605200312

> <JCHEM_PKA_STRONGEST_BASIC>
3.321834990832576

> <JCHEM_POLAR_SURFACE_AREA>
111.71000000000001

> <JCHEM_REFRACTIVITY>
108.27739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-01 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>
DB15275

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Inavolisib

> <SYNONYMS>
(2S)-2-((2-((4S)-4-(difluoromethyl)-2-oxo-3-oxazolidinyl)-5,6-dihydroimidazo(1,2-D)(1,4)benzoxazepin-9-yl)amino)propanamide; propanamide, 2-((2-((4S)-4-(difluoromethyl)-2-oxo-3-oxazolidinyl)-5,6-dihydroimidazo(1,2-D)(1,4)benzoxazepin-9-yl)amino)-, (2S)-

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