Mrv1909 05201914472D          

 33 37  0  0  0  0            999 V2000
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   -3.3904   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8115   -1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1645    1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 31 33  2  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15078

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC1=C(CN2CCNC(=O)C2)N2N=CN=C(N)C2=C1C1=CC2=C(S1)C(OC)=CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)

> <INCHI_KEY>
HNLRRJSKGXOYNO-UHFFFAOYSA-N

> <FORMULA>
C23H26N6O3S

> <MOLECULAR_WEIGHT>
466.56

> <EXACT_MASS>
466.178709895

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.2403400039315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl}piperazin-2-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.8989494486666683

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.075878801604205

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.997655490080021

> <JCHEM_PKA_STRONGEST_BASIC>
4.675469042197621

> <JCHEM_POLAR_SURFACE_AREA>
107.01

> <JCHEM_REFRACTIVITY>
140.3996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-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>
DB15078

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rogaratinib

> <SYNONYMS>
Rogaratinib

$$$$