PC-Compounds ::= {
{
id {
id cid 70233952
},
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
element {
p,
na,
na,
f,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
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
},
charge {
{
aid 2,
value 1
},
{
aid 3,
value 1
},
{
aid 5,
value -1
},
{
aid 6,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
6,
7,
8,
9,
10,
11,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33
},
aid2 {
8,
10,
11,
12,
16,
17,
21,
27,
32,
34,
61,
62,
14,
17,
19,
24,
15,
18,
35,
16,
23,
36,
21,
22,
20,
27,
20,
37,
38,
21,
39,
40,
28,
41,
42,
26,
29,
30,
25,
43,
44,
45,
46,
47,
26,
48,
49,
31,
32,
50,
51,
52,
53,
54,
55,
33,
56,
34,
57,
58,
59,
34,
60
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 17,
bottom 19,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 15,
bottom 18,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 23,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 21,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 13,
bottom 20,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 18,
bottom 28,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 19,
bottom 16,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 16,
top 26,
bottom 29,
below 30,
parity clockwise,
type tetrahedral
}
},
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 97538, 10, -4 },
{ 729, 10, -2 },
{ 4795, 10, -3 },
{ 50182, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 100622, 10, -4 },
{ 98566, 10, -4 },
{ 2, 10, 0 },
{ 9651, 10, -3 },
{ 107485, 10, -4 },
{ 8759, 10, -3 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 89229, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 91493, 10, -4 },
{ 99229, 10, -4 },
{ 44163, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 90465, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 74587, 10, -4 },
{ 70664, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 92046, 10, -4 },
{ 5661, 10, -3 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 99229, 10, -4 },
{ 105429, 10, -4 },
{ 99229, 10, -4 },
{ 50005, 10, -4 },
{ 42087, 10, -4 },
{ 3832, 10, -3 },
{ 38361, 10, -4 },
{ 381, 10, -2 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 2343, 10, -3 },
{ 101532, 10, -4 },
{ 11112, 10, -3 }
},
y {
{ 26034, 10, -4 },
{ 10632, 10, -4 },
{ 6365, 10, -4 },
{ -10974, 10, -4 },
{ 3928, 10, -4 },
{ -3635, 10, -4 },
{ -3807, 10, -4 },
{ 16087, 10, -4 },
{ -39158, 10, -4 },
{ 35981, 10, -4 },
{ 27062, 10, -4 },
{ 25006, 10, -4 },
{ -8635, 10, -4 },
{ -18635, 10, -4 },
{ -23635, 10, -4 },
{ -18635, 10, -4 },
{ -5588, 10, -4 },
{ -21682, 10, -4 },
{ -3635, 10, -4 },
{ -13635, 10, -4 },
{ -8635, 10, -4 },
{ -23703, 10, -4 },
{ -3405, 10, -3 },
{ 1365, 10, -4 },
{ -39328, 10, -4 },
{ -34119, 10, -4 },
{ 276, 10, -4 },
{ -13635, 10, -4 },
{ -1428, 10, -3 },
{ -18063, 10, -4 },
{ -39617, 10, -4 },
{ 10223, 10, -4 },
{ -23342, 10, -4 },
{ -34192, 10, -4 },
{ -248, 10, -2 },
{ -26694, 10, -4 },
{ -27351, 10, -4 },
{ -24774, 10, -4 },
{ 1115, 10, -4 },
{ 1115, 10, -4 },
{ -19158, 10, -4 },
{ -2435, 10, -4 },
{ -39854, 10, -4 },
{ -32895, 10, -4 },
{ 1365, 10, -4 },
{ 7565, 10, -4 },
{ 1365, 10, -4 },
{ -44087, 10, -4 },
{ -44056, 10, -4 },
{ -19835, 10, -4 },
{ -13635, 10, -4 },
{ -7435, 10, -4 },
{ -12205, 10, -4 },
{ -8438, 10, -4 },
{ -16356, 10, -4 },
{ -11864, 10, -4 },
{ -45817, 10, -4 },
{ 158, 10, -2 },
{ 8525, 10, -4 },
{ -2018, 10, -3 },
{ 39617, 10, -4 },
{ 2204, 10, -3 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wavy,
wedge-down,
wavy,
wedge-up,
wedge-up
},
aid1 {
13,
14,
15,
16,
17,
20,
21,
22
},
aid2 {
24,
18,
23,
4,
5,
28,
6,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 973, 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 "2021.05.07"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 "2021.05.07"
},
value binary '00000371E0783D320000000000000000000000000001800000003060
80000000000060C00000001B00000820000F54A080020200000001108842A05200820000002000
00080801400048000012000100000000058000080183C8CCF0CF8000000000000000C000060000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "disodium;(10S,11S,13S,17R)-9-fluoro-10,13,16-trimethyl-3-o
xo-17-(2-phosphonooxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenan
threne-11,17-diolate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "disodium;(10S,11S,13S,17R)-9-fluoro-10,13,16-trimethyl-3-o
xo-17-(1-oxo-2-phosphonooxyethyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]p
henanthrene-11,17-diolate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "disodium;(10S,11S,13S,17R)-9-f
luoro-10,13,16-trimethyl-3-oxo-17-(2-phosphonooxyacetyl)-6,7,8,11,12,14,15,16-
octahydrocyclopenta[a]phenanthrene-11,17-diolate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "disodium;(10S,11S,13S,17R)-9-fluoro-10,13,16-trimethyl-3-o
xo-17-(2-phosphonooxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenan
threne-11,17-diolate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "disodium;(10S,11S,13S,17R)-9-fluoranyl-10,13,16-trimethyl-
3-oxidanylidene-17-(2-phosphonooxyethanoyl)-6,7,8,11,12,14,15,16-octahydrocycl
openta[a]phenanthrene-11,17-diolate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "disodium;(10S,11S,13S,17R)-9-fluoro-3-keto-10,13,16-trimet
hyl-17-(2-phosphonooxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phena
nthrene-11,17-diolate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H28FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-1
9(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,
15-17H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q-2;2*+1/t12?,15?,16?,17-,19-,20-,2
1?,22-;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NXHFXKSWCXEILL-DAGMEDQQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.13012157"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H28FNa2O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)[O-]
)C)[O-])F)C.[Na+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)C
OP(=O)(O)O)[O-])C)[O-])F)C.[Na+].[Na+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 147, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.13012157"
}
},
count {
heavy-atom 34,
atom-chiral 8,
atom-chiral-def 4,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}