Mrv1652306031609502D
27 30 0 0 0 0 999 V2000
7.2961 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7220 3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2069 2.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8072 0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2551 0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0106 1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0340 5.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0575 4.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2136 5.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0274 2.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5522 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5190 4.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4482 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8672 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7251 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5258 2.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8780 4.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3629 3.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7453 1.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1834 3.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3328 2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6683 3.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1527 1.3990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.4396 1.3990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4888 3.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
5 4 2 0 0 0 0
6 1 1 0 0 0 0
7 1 1 0 0 0 0
9 2 1 0 0 0 0
10 8 2 0 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
13 8 1 0 0 0 0
14 5 1 0 0 0 0
15 6 1 0 0 0 0
16 7 1 0 0 0 0
18 9 2 0 0 0 0
18 10 1 0 0 0 0
19 11 2 0 0 0 0
19 18 1 0 0 0 0
20 12 2 0 0 0 0
21 13 2 0 0 0 0
21 19 1 0 0 0 0
22 17 2 0 0 0 0
22 20 1 0 0 0 0
23 14 2 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
24 22 1 0 0 0 0
25 15 1 0 0 0 0
26 16 1 0 0 0 0
26 17 1 0 0 0 0
26 23 1 0 0 0 0
27 24 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0242281
> <DATABASE_NAME>
hmdb
> <SMILES>
FCCCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C24H22FNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2
> <INCHI_KEY>
ALQFAGFPQCBPED-UHFFFAOYSA-N
> <FORMULA>
C24H22FNO
> <MOLECULAR_WEIGHT>
359.444
> <EXACT_MASS>
359.168542495
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
40.90092878615265
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(5-fluoropentyl)-3-(naphthalene-1-carbonyl)-1H-indole
> <ALOGPS_LOGP>
5.56
> <JCHEM_LOGP>
5.967394505666667
> <ALOGPS_LOGS>
-5.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.628052038198705
> <JCHEM_POLAR_SURFACE_AREA>
22.0
> <JCHEM_REFRACTIVITY>
107.77809999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.28e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(5-fluoropentyl)-3-(naphthalene-1-carbonyl)indole
> <JCHEM_VEBER_RULE>
1
$$$$