Mrv1652310201622552D          

 32 35  0  0  1  0            999 V2000
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   -9.8474    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0937    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5417    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9542    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7612    1.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5417    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7167    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3042    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7167    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3042    0.1350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0667    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    0.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0667   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7926    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3636    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0653    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  2  0  0  0  0
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 29 31  1  6  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11865

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](COC1=CN2N=CN=C(OC3=CC=C4NC(C)=CC4=C3F)C2=C1C)OC(=O)[C@H](C)N

> <INCHI_IDENTIFIER>
InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1

> <INCHI_KEY>
LTEJRLHKIYCEOX-OCCSQVGLSA-N

> <FORMULA>
C22H24FN5O4

> <MOLECULAR_WEIGHT>
441.463

> <EXACT_MASS>
441.181232436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.37013399122752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl (2S)-2-aminopropanoate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.5010979716666673

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.587136939293558

> <JCHEM_PKA_STRONGEST_BASIC>
7.339047480519281

> <JCHEM_POLAR_SURFACE_AREA>
116.76

> <JCHEM_REFRACTIVITY>
127.0266

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl (2S)-2-aminopropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11865

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Brivanib alaninate

> <SYNONYMS>
Brivanib alaninate

$$$$