Mrv0541 09051316162D
25 27 0 0 0 0 999 V2000
3.4722 0.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.9052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 -1.9816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5358 1.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0556 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8305 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8806 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -2.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2795 0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2932 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2932 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5307 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1182 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1182 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 2.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3557 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7682 -2.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7682 -0.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341409
> <DATABASE_NAME>
hmdb
> <SMILES>
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O3/c1-12-4-9-16-20-18(13-5-7-14(8-6-13)19(24)25)15(22(16)11-12)10-17(23)21(2)3/h4-9,11H,10H2,1-3H3,(H,24,25)
> <INCHI_KEY>
FELZONDEFBLTSP-UHFFFAOYSA-N
> <FORMULA>
C19H19N3O3
> <MOLECULAR_WEIGHT>
337.3725
> <EXACT_MASS>
337.142641489
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
36.224192296536984
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-{3-[(dimethylcarbamoyl)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl}benzoic acid
> <ALOGPS_LOGP>
2.50
> <JCHEM_LOGP>
0.6062335556595199
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8744141468723288
> <JCHEM_PKA_STRONGEST_BASIC>
5.661457722771263
> <JCHEM_POLAR_SURFACE_AREA>
74.91
> <JCHEM_REFRACTIVITY>
95.7987
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[(dimethylcarbamoyl)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl}benzoic acid
> <JCHEM_VEBER_RULE>
0
$$$$