Mrv1652309112113502D
21 23 0 0 0 0 999 V2000
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -1.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -1.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 -5.1768 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
8 13 1 0 0 0 0
13 14 2 0 0 0 0
12 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
15 20 1 0 0 0 0
18 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0253392
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=C(N=CC=C1)N1C(=O)CC(C1=O)C1=CC=C(Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2/c1-10-3-2-8-18-15(10)19-14(20)9-13(16(19)21)11-4-6-12(17)7-5-11/h2-8,13H,9H2,1H3
> <INCHI_KEY>
CPDUOSJMCFQXID-UHFFFAOYSA-N
> <FORMULA>
C16H13ClN2O2
> <MOLECULAR_WEIGHT>
300.74
> <EXACT_MASS>
300.0665554
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
30.362257297936555
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(4-chlorophenyl)-1-(3-methylpyridin-2-yl)pyrrolidine-2,5-dione
> <ALOGPS_LOGP>
2.04
> <JCHEM_LOGP>
3.059204373
> <ALOGPS_LOGS>
-3.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.894796864352244
> <JCHEM_PKA_STRONGEST_BASIC>
2.0083674194624987
> <JCHEM_POLAR_SURFACE_AREA>
50.27
> <JCHEM_REFRACTIVITY>
79.62780000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.94e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)-1-(3-methylpyridin-2-yl)pyrrolidine-2,5-dione
> <JCHEM_VEBER_RULE>
0
$$$$