PC-Compounds ::= {
{
id {
id cid 445713
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
5,
7,
8,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
3,
4,
5,
6,
4,
7,
8,
9,
22,
50,
51,
52,
11,
14,
25,
26,
16,
27,
28,
13,
15,
29,
30,
14,
17,
31,
18,
32,
33,
19,
20,
34,
35,
36,
21,
37,
22,
38,
39,
40,
41,
23,
24,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 12,
lbottom 17,
right 14,
rtop 31,
rbottom 10,
parity opposite,
type planar
},
planar {
left 16,
ltop 11,
lbottom 20,
right 19,
rtop 38,
rbottom 22,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 132583, 10, -4 },
{ 149904, 10, -4 },
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 127583, 10, -4 },
{ 137583, 10, -4 },
{ 158564, 10, -4 },
{ 154904, 10, -4 },
{ 144904, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 115263, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 71962, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 104142, 10, -4 },
{ 97942, 10, -4 },
{ 91742, 10, -4 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 130683, 10, -4 },
{ 163933, 10, -4 },
{ 151804, 10, -4 }
},
y {
{ -1415, 10, -4 },
{ -1415, 10, -4 },
{ -6415, 10, -4 },
{ 3585, 10, -4 },
{ 7245, 10, -4 },
{ -10075, 10, -4 },
{ -6415, 10, -4 },
{ 7245, 10, -4 },
{ -10075, 10, -4 },
{ -1415, 10, -4 },
{ -6415, 10, -4 },
{ -6415, 10, -4 },
{ -1415, 10, -4 },
{ -6415, 10, -4 },
{ -1415, 10, -4 },
{ -1415, 10, -4 },
{ 8585, 10, -4 },
{ -6415, 10, -4 },
{ -6415, 10, -4 },
{ 8585, 10, -4 },
{ -1415, 10, -4 },
{ -1415, 10, -4 },
{ -6415, 10, -4 },
{ 8585, 10, -4 },
{ 3335, 10, -4 },
{ 3335, 10, -4 },
{ -11164, 10, -4 },
{ -11164, 10, -4 },
{ -11164, 10, -4 },
{ -11164, 10, -4 },
{ -12615, 10, -4 },
{ 3335, 10, -4 },
{ 3335, 10, -4 },
{ 8585, 10, -4 },
{ 14785, 10, -4 },
{ 8585, 10, -4 },
{ -12615, 10, -4 },
{ -12615, 10, -4 },
{ 8585, 10, -4 },
{ 14785, 10, -4 },
{ 8585, 10, -4 },
{ 3335, 10, -4 },
{ 3335, 10, -4 },
{ -1045, 10, -4 },
{ -9515, 10, -4 },
{ -11784, 10, -4 },
{ 8585, 10, -4 },
{ 14785, 10, -4 },
{ 8585, 10, -4 },
{ 12615, 10, -4 },
{ -3315, 10, -4 },
{ 12615, 10, -4 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 568, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07038030000000000000000000000000000000000000000
00000000000000000000001A00000820000C00A080020200000001108042204200800000002000
000008000000080004020001000010000080000800020000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phosphono
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen
phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]
hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-2
1-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/
b14-9+,15-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VWFJDQUYCIWHTN-YFVJMOTDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "382.13102722"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H28O7P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "382.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 113, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "382.13102722"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}