Mrv2104 09262320002D
31 32 0 0 0 0 999 V2000
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 -4.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 -4.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.9500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 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 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
5 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
2 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 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
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
19 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
25 30 1 0 0 0 0
30 31 2 0 0 0 0
18 31 1 0 0 0 0
M CHG 1 19 1
M END
> <DATABASE_ID>
NP0331845
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C[N+]1=C(CCC\C=C(/C)CCC2=C(C)CCCC2(C)C)C=CC(CC(O)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C28H43NO2/c1-21(2)19-29-20-24(18-27(30)31)14-15-25(29)12-8-7-10-22(3)13-16-26-23(4)11-9-17-28(26,5)6/h10,14-15,20-21H,7-9,11-13,16-19H2,1-6H3/p+1/b22-10+
> <INCHI_KEY>
UZQNCEZQZMJUOH-LSHDLFTRSA-O
> <FORMULA>
C28H44NO2
> <MOLECULAR_WEIGHT>
426.664
> <EXACT_MASS>
426.336656081
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
53.45179050726826
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-(carboxymethyl)-2-[(4E)-5-methyl-7-(2,6,6-trimethylcyclohex-1-en-1-yl)hept-4-en-1-yl]-1-(2-methylpropyl)pyridin-1-ium
> <JCHEM_LOGP>
2.6355807738615864
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.064495246151446
> <JCHEM_POLAR_SURFACE_AREA>
41.18
> <JCHEM_REFRACTIVITY>
132.88689999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
5-(carboxymethyl)-2-[(4E)-5-methyl-7-(2,6,6-trimethylcyclohex-1-en-1-yl)hept-4-en-1-yl]-1-(2-methylpropyl)pyridin-1-ium
> <JCHEM_VEBER_RULE>
0
$$$$