Mrv1572004221606342D
27 29 0 0 0 0 999 V2000
2.8208 2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 4.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2333 2.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2333 4.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 6.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9563 5.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0604 7.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7014 6.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2444 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4160 3.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 2.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 4.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7083 4.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8467 2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7633 5.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2534 7.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4598 2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5333 4.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8029 3.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0182 4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9985 8.0244 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2883 1.3850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.8029 4.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4708 3.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0182 3.5510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7083 2.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
10 9 2 0 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
15 5 2 0 0 0 0
15 6 1 0 0 0 0
16 7 2 0 0 0 0
16 8 1 0 0 0 0
17 9 1 0 0 0 0
17 14 2 0 0 0 0
18 13 1 0 0 0 0
19 10 1 0 0 0 0
20 13 1 0 0 0 0
21 15 1 0 0 0 0
21 18 2 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 19 2 0 0 0 0
24 21 1 0 0 0 0
25 11 1 0 0 0 0
25 12 1 0 0 0 0
25 20 1 0 0 0 0
26 14 1 0 0 0 0
26 18 1 0 0 0 0
26 19 1 0 0 0 0
27 20 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0248257
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCN(CCC)C(=O)CC1=C(N=C2C=CC(Cl)=CN12)C1=CC=C(Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3
> <INCHI_KEY>
JRTIDHTUMYMPRU-UHFFFAOYSA-N
> <FORMULA>
C21H23Cl2N3O
> <MOLECULAR_WEIGHT>
404.34
> <EXACT_MASS>
403.1218178
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
43.074899068169294
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide
> <ALOGPS_LOGP>
5.83
> <JCHEM_LOGP>
4.957534094666667
> <ALOGPS_LOGS>
-5.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.324812759512732
> <JCHEM_POLAR_SURFACE_AREA>
37.61
> <JCHEM_REFRACTIVITY>
111.65609999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.32e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
alpidem
> <JCHEM_VEBER_RULE>
1
$$$$