PM1
Mrv0541 02231217212D
28 31 0 0 0 0 999 V2000
1.5287 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8142 0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 0.7662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 1.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8142 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 1.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 1.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 -0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0018 -1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 -1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 -0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 -0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 -1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 -1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 0.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 -0.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 1.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 -0.4713 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8142 -0.4713 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
10 11 1 0 0 0 0
10 25 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 28 1 0 0 0 0
M END
> <DATABASE_ID>
DB04006
> <DATABASE_NAME>
drugbank
> <SMILES>
NC1=C(N2C=C(C=CC2=N1)C(=O)C1=C(F)C=CC=C1F)C(=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
> <INCHI_KEY>
InChIKey=WUGJIPFLBOATGL-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
36.30961931918029
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
377.097583085
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C21H13F2N3O2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-benzoyl-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-amine
> <ALOGPS_LOGP>
3.91
> <JCHEM_LOGP>
4.299192071333334
> <ALOGPS_LOGS>
-5.25
> <JCHEM_MASS>
377.3436
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.856135917472468
> <JCHEM_PKA_STRONGEST_BASIC>
4.6428651674895915
> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000001
> <JCHEM_REFRACTIVITY>
102.41159999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.14e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-benzoyl-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-amine
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB04006
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
[2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone
$$$$