Mrv0541 06191310352D
27 30 0 0 0 0 999 V2000
7.7207 -1.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 -3.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 -1.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0085 -4.9041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1834 -3.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7708 -2.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9458 -2.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0085 -3.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7708 -4.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4209 -4.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1834 -4.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4642 -3.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4642 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6836 -3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6836 -2.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4209 -5.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9692 -3.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9692 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2460 -5.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -2.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6585 -4.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6585 -6.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4835 -4.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4835 -6.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8961 -5.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 -4.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013959
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(O)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO3/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3
> <INCHI_KEY>
DJRBBQJREIMIEU-UHFFFAOYSA-N
> <FORMULA>
C23H27NO3
> <MOLECULAR_WEIGHT>
365.4654
> <EXACT_MASS>
365.199093735
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
42.2274242175549
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-5-methoxy-2,3-dihydro-1H-inden-1-one
> <ALOGPS_LOGP>
4.15
> <JCHEM_LOGP>
3.7470020270176385
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
17.623769000610267
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.405273721170273
> <JCHEM_PKA_STRONGEST_BASIC>
8.54602482845539
> <JCHEM_POLAR_SURFACE_AREA>
49.77
> <JCHEM_REFRACTIVITY>
107.63240000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-5-methoxy-2,3-dihydroinden-1-one
> <JCHEM_VEBER_RULE>
0
$$$$