Mrv1909 05201914392D          

 42 47  0  0  1  0            999 V2000
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    2.1365    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    2.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    2.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    2.5763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -0.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -1.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -2.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2603   -2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -2.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -3.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -4.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -5.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -6.0902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435   -4.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -4.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -2.5832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
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 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14989

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC1=C(F)C=C(C=C1)C1=NN([C@@H](C)C2=C(C3=CC=CC(F)=C3)C(=O)C3=CC(F)=CC=C3O2)C2=C1C(N)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C31H24F3N5O3/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/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1

> <INCHI_KEY>
IUVCFHHAEHNCFT-INIZCTEOSA-N

> <FORMULA>
C31H24F3N5O3

> <MOLECULAR_WEIGHT>
571.56

> <EXACT_MASS>
571.183124142

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.60482772153091

> <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

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
6.134243426666668

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.684243137235647

> <JCHEM_PKA_STRONGEST_BASIC>
4.012962749174305

> <JCHEM_POLAR_SURFACE_AREA>
105.15

> <JCHEM_REFRACTIVITY>
163.2244

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 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>
DB14989

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Umbralisib

> <SYNONYMS>
Umbralisib

> <PRODUCTS>
Ukoniq

> <INTERNATIONAL_BRANDS>
UKONIQ

> <SALTS>
Umbralisib tosylate

$$$$