Mrv2104 05272301492D
29 28 0 0 0 0 999 V2000
-3.2408 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 3.0789 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.6033 2.3645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.7783 3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 4.3164 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 5.1414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.7302 4.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0802 4.3164 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.0474 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
6 7 2 0 0 0 0
7 8 1 4 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 4 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
14 26 1 0 0 0 0
10 27 1 0 0 0 0
6 28 1 0 0 0 0
2 29 1 0 0 0 0
M CHG 3 19 -1 23 -1 25 -1
M END
> <DATABASE_ID>
NP0339731
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O)CCC=C(C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3
> <INCHI_KEY>
YJGANOFPASCZBK-UHFFFAOYNA-K
> <FORMULA>
C20H35O7P2
> <MOLECULAR_WEIGHT>
449.442
> <EXACT_MASS>
449.187448203
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
46.97685593620753
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(3,7,11,15-tetramethylhexadeca-2,10,14-trien-1-yl phosphonato)oxy]phosphonate
> <JCHEM_LOGP>
5.682026817000001
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2043406144385607
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186921617796
> <JCHEM_POLAR_SURFACE_AREA>
121.78
> <JCHEM_REFRACTIVITY>
116.31799999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3,7,11,15-tetramethylhexadeca-2,10,14-trien-1-yl phosphonato)oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$