Mrv1909 05201914332D          

 28 32  0  0  1  0            999 V2000
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    6.2736    1.0332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372   -1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5026   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -1.7952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6188   -0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    0.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752   -1.2268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0370   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385   -1.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634   -1.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -1.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -1.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146   -2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    1.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646    0.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 12  6  1  0  0  0  0
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 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
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 24 25  2  0  0  0  0
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 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14896

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CCC2=C(C=C(F)C=N2)[C@H]2CCCN2C2=NC3=C(C=NN3C=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1

> <INCHI_KEY>
OEBIHOVSAMBXIB-SJKOYZFVSA-N

> <FORMULA>
C20H21FN6O

> <MOLECULAR_WEIGHT>
380.427

> <EXACT_MASS>
380.176087483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.663882214203014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexaazapentacyclo[16.5.2.0^{2,6}.0^{7,12}.0^{21,25}]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.319805690666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.875943327701696

> <JCHEM_PKA_STRONGEST_BASIC>
1.8408377547176058

> <JCHEM_POLAR_SURFACE_AREA>
75.42

> <JCHEM_REFRACTIVITY>
114.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-02 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>
DB14896

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Selitrectinib

> <SYNONYMS>
Selitrectinib

$$$$