11234052
  -OEChem-10051722383D

 46 49  0     1  0  0  0  0  0999 V2000
   -2.2347   -1.1234    1.6243 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.6541   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -0.7223   -0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -1.7875    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    1.4829    0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256    0.0623   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    2.6563    0.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    1.4980   -0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.3298   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.6562   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -0.0719   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -0.4984    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -0.0774   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.2490    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    0.4023   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.5112   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -0.2550    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -0.7193    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -0.6062    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -2.0648   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328    0.1612    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.1345   -1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967   -0.6755   -0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6376   -0.0909   -1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8205   -0.1892    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    2.5973    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4415    0.1295    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593    2.0492    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -0.9086    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -2.6141   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -2.5800   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -2.1205   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922    0.3569   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    0.5151    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    1.0157   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    0.4615   -2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   -1.0809   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    0.0653   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4674   -0.8660    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -0.4761    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2176    0.8268    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    0.9842   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055    0.4972    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343   -0.5003    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    3.5206    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501   -1.4428    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 23  1  0  0  0  0
  4 46  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 26  2  0  0  0  0
  8 15  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 45  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11958

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WCWUXEGQKLTGDX-LLVKDONJSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1

> <INCHI_KEY>
WCWUXEGQKLTGDX-LLVKDONJSA-N

> <FORMULA>
C19H19FN4O3

> <MOLECULAR_WEIGHT>
370.384

> <EXACT_MASS>
370.144118651

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.81998101807521

> <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-ol

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.415338161666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.59474595815243

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.826877968059684

> <JCHEM_PKA_STRONGEST_BASIC>
2.0367585470603746

> <JCHEM_POLAR_SURFACE_AREA>
84.67

> <JCHEM_REFRACTIVITY>
110.0215

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-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-ol

> <JCHEM_VEBER_RULE>
0

$$$$