Mrv1652309112103302D
23 25 0 0 0 0 999 V2000
3.1574 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 2.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 1.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 0.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1565 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0810 -1.2403 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2630 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0880 0.1887 0.0000 F 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 4 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
5 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
17 22 1 0 0 0 0
20 23 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0248262
> <DATABASE_NAME>
hmdb
> <SMILES>
COC(=O)C1C2CCC(CC1C1=CC=C(F)C=C1)N2CC=CI
> <INCHI_IDENTIFIER>
InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3
> <INCHI_KEY>
GTQLIPQFXVKRKJ-UHFFFAOYSA-N
> <FORMULA>
C18H21FINO2
> <MOLECULAR_WEIGHT>
429.274
> <EXACT_MASS>
429.0601
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
37.15796338514741
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 3-(4-fluorophenyl)-8-(3-iodoprop-2-en-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate
> <ALOGPS_LOGP>
4.05
> <JCHEM_LOGP>
3.9505804279999994
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
7.590797575785283
> <JCHEM_POLAR_SURFACE_AREA>
29.54
> <JCHEM_REFRACTIVITY>
97.3419
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.10e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(4-fluorophenyl)-8-(3-iodoprop-2-en-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate
> <JCHEM_VEBER_RULE>
1
$$$$