Mrv0541 02241208042D
23 25 0 0 0 0 999 V2000
-0.5322 -2.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0071 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0897 -1.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 -1.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 -1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -2.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 -1.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 2.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4495 2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5322 1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 -0.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 0.0405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1877 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0555 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 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
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029858
> <DATABASE_NAME>
hmdb
> <SMILES>
COC(C1C(C(O)C(=O)N1C)C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO3/c1-20-16(18(23-2)14-11-7-4-8-12-14)15(17(21)19(20)22)13-9-5-3-6-10-13/h3-12,15-18,21H,1-2H3
> <INCHI_KEY>
MNNOPIIJDXUZST-UHFFFAOYSA-N
> <FORMULA>
C19H21NO3
> <MOLECULAR_WEIGHT>
311.3749
> <EXACT_MASS>
311.152143543
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
33.0847227564073
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-hydroxy-5-[methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
> <ALOGPS_LOGP>
2.23
> <JCHEM_LOGP>
2.1103661216666656
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.78163666516144
> <JCHEM_PKA_STRONGEST_BASIC>
-3.769110935701085
> <JCHEM_POLAR_SURFACE_AREA>
49.77
> <JCHEM_REFRACTIVITY>
88.1111
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-[methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
> <JCHEM_VEBER_RULE>
0
$$$$