Mrv0541 02241221442D
31 34 0 0 1 0 999 V2000
-1.5269 -1.0942 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
0.0000 -1.6500 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
0.7145 -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 1 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 N 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 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 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
-0.9966 -2.0127 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
4 9 1 0 0 0 0
8 10 1 0 0 0 0
7 11 1 0 0 0 0
11 12 3 0 0 0 0
6 13 1 6 0 0 0
13 14 2 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
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 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
21 26 1 0 0 0 0
24 27 1 0 0 0 0
5 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001853
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2C1=CC=CC=C1OCC1=CC=C(F)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C25H23FN2O3/c1-25(2)11-19(29)23-21(12-25)31-24(28)18(13-27)22(23)17-5-3-4-6-20(17)30-14-15-7-9-16(26)10-8-15/h3-10,22H,11-12,14,28H2,1-2H3/t22-/m1/s1
> <INCHI_KEY>
IZWGYTYFDIKNKH-JOCHJYFZSA-N
> <FORMULA>
C25H23FN2O3
> <MOLECULAR_WEIGHT>
418.4601
> <EXACT_MASS>
418.169270817
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
43.64844818024455
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-2-amino-4-{2-[(4-fluorophenyl)methoxy]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
> <ALOGPS_LOGP>
3.94
> <JCHEM_LOGP>
4.168619234666667
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
1.9346339611358179
> <JCHEM_POLAR_SURFACE_AREA>
85.34
> <JCHEM_REFRACTIVITY>
126.3318
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.47e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-amino-4-{2-[(4-fluorophenyl)methoxy]phenyl}-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001853
> <GENERIC_NAME>
Kuguacin B
$$$$