Mrv1652309122100022D
28 31 0 0 0 0 999 V2000
-2.0367 -3.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 -4.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 -3.8973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 -3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -2.6598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -1.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 -2.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -3.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 -4.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1953 -5.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 -5.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 -4.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -4.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -5.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 -5.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 -6.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6091 -6.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3235 -6.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3235 -5.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6091 -5.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
8 13 1 0 0 0 0
7 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
16 20 1 0 0 0 0
3 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
23 28 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259455
> <DATABASE_NAME>
hmdb
> <SMILES>
O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=CC=CO1
> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-12,19,22H,13-18H2
> <INCHI_KEY>
FZJVHWISUGFFQV-UHFFFAOYSA-N
> <FORMULA>
C24H26N2O2
> <MOLECULAR_WEIGHT>
374.484
> <EXACT_MASS>
374.199428085
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
41.60557327345494
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
> <ALOGPS_LOGP>
4.16
> <JCHEM_LOGP>
4.029383783666667
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.660875029352775
> <JCHEM_POLAR_SURFACE_AREA>
36.69
> <JCHEM_REFRACTIVITY>
111.91700000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.87e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
> <JCHEM_VEBER_RULE>
1
$$$$