Mrv1572004021604332D
25 27 0 0 0 0 999 V2000
-0.3562 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3562 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 -1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 -1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 -1.4439 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5023 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5023 -1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2149 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2149 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
9 3 1 0 0 0 0
10 2 2 0 0 0 0
11 6 1 0 0 0 0
12 4 2 0 0 0 0
13 8 1 0 0 0 0
14 5 1 0 0 0 0
15 7 1 0 0 0 0
16 11 1 0 0 0 0
17 8 1 0 0 0 0
18 15 2 0 0 0 0
19 11 2 0 0 0 0
20 13 1 0 0 0 0
21 13 2 0 0 0 0
22 17 1 0 0 0 0
23 20 2 0 0 0 0
24 21 1 0 0 0 0
25 23 1 0 0 0 0
6 7 2 0 0 0 0
19 18 1 0 0 0 0
24 25 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0253981
> <DATABASE_NAME>
hmdb
> <SMILES>
CCN(C(=O)C1=C(O)C2=C(C=CC=C2Cl)N(C)C1=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3
> <INCHI_KEY>
GKWPCEFFIHSJOE-UHFFFAOYSA-N
> <FORMULA>
C19H17ClN2O3
> <MOLECULAR_WEIGHT>
356.81
> <EXACT_MASS>
356.0927701
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
35.310884082768645
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide
> <ALOGPS_LOGP>
2.77
> <JCHEM_LOGP>
2.5541251969999994
> <ALOGPS_LOGS>
-3.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.02042797736329
> <JCHEM_PKA_STRONGEST_BASIC>
-2.20630380996822
> <JCHEM_POLAR_SURFACE_AREA>
60.85
> <JCHEM_REFRACTIVITY>
97.30830000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
laquinimod
> <JCHEM_VEBER_RULE>
0
$$$$