Mrv1652306031609322D          

 25 27  0  0  0  0            999 V2000
    0.7949   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -3.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -2.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -0.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
  8 15  1  4  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
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 21  6  1  4  0  0  0
 21 18  2  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 14  1  0  0  0  0
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 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045641

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C(O)=NCCN)C(C)=C(N1)C=C1C(O)=NC2=C1C=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN4O2/c1-9-15(22-10(2)16(9)18(25)21-6-5-20)8-13-12-7-11(19)3-4-14(12)23-17(13)24/h3-4,7-8,22H,5-6,20H2,1-2H3,(H,21,25)(H,23,24)

> <INCHI_KEY>
MUXSMSOGTBJZDC-UHFFFAOYSA-N

> <FORMULA>
C18H19FN4O2

> <MOLECULAR_WEIGHT>
342.374

> <EXACT_MASS>
342.149204031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.92275789589593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoethyl)-5-[(5-fluoro-2-hydroxy-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboximidic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.02446321990799356

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
7.560715957181723

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.03770467583326

> <JCHEM_PKA_STRONGEST_BASIC>
14.939505520999925

> <JCHEM_POLAR_SURFACE_AREA>
106.99000000000001

> <JCHEM_REFRACTIVITY>
97.97659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-aminoethyl)-5-[(5-fluoro-2-hydroxyindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(2-aminoethyl)-5-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

$$$$