425
Mrv0541 02231214402D
23 25 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
4.5741 -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
4.5741 -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 0.1304 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 -0.6033 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 -0.6033 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
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
M END
> <DATABASE_ID>
FDB023594
> <DATABASE_NAME>
foodb
> <SMILES>
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
> <INCHI_KEY>
ZAFYATHCZYHLPB-UHFFFAOYSA-N
> <FORMULA>
C19H21N3O
> <MOLECULAR_WEIGHT>
307.3895
> <EXACT_MASS>
307.168462309
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
35.06322364459639
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
> <ALOGPS_LOGP>
3.15
> <JCHEM_LOGP>
3.0176268213333337
> <ALOGPS_LOGS>
-3.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.653587740811252
> <JCHEM_POLAR_SURFACE_AREA>
37.61000000000001
> <JCHEM_REFRACTIVITY>
93.58370000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.13e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
zolpidem
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB023594
> <GENERIC_NAME>
Zolpidem
$$$$