PC-Compounds ::= {
{
id {
id cid 68746917
},
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 10,
value -1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
6,
7,
8,
9,
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,
56,
21,
58,
27,
32,
34,
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,
57,
34,
59,
60,
61,
34,
62
},
order {
single,
single,
single,
double,
single,
single,
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,
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 clockwise,
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 },
{ 10461, 10, -3 },
{ 113348, 10, -4 },
{ 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 },
{ 84476, 10, -4 },
{ 38361, 10, -4 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 2343, 10, -3 }
},
y {
{ 2492, 10, -3 },
{ 40731, 10, -4 },
{ 17848, 10, -4 },
{ -12089, 10, -4 },
{ 2814, 10, -4 },
{ -4749, 10, -4 },
{ -4921, 10, -4 },
{ 14973, 10, -4 },
{ -40272, 10, -4 },
{ 34867, 10, -4 },
{ 25948, 10, -4 },
{ 23892, 10, -4 },
{ -9749, 10, -4 },
{ -19749, 10, -4 },
{ -24749, 10, -4 },
{ -19749, 10, -4 },
{ -6702, 10, -4 },
{ -22796, 10, -4 },
{ -4749, 10, -4 },
{ -14749, 10, -4 },
{ -9749, 10, -4 },
{ -24818, 10, -4 },
{ -35164, 10, -4 },
{ 251, 10, -4 },
{ -40442, 10, -4 },
{ -35234, 10, -4 },
{ -838, 10, -4 },
{ -14749, 10, -4 },
{ -15394, 10, -4 },
{ -19177, 10, -4 },
{ -40731, 10, -4 },
{ 9109, 10, -4 },
{ -24456, 10, -4 },
{ -35306, 10, -4 },
{ -25914, 10, -4 },
{ -27808, 10, -4 },
{ -28466, 10, -4 },
{ -25889, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ -20272, 10, -4 },
{ -3549, 10, -4 },
{ -40968, 10, -4 },
{ -34009, 10, -4 },
{ 251, 10, -4 },
{ 6451, 10, -4 },
{ 251, 10, -4 },
{ -45201, 10, -4 },
{ -45171, 10, -4 },
{ -20949, 10, -4 },
{ -14749, 10, -4 },
{ -8549, 10, -4 },
{ -13319, 10, -4 },
{ -9552, 10, -4 },
{ -1747, 10, -3 },
{ 7414, 10, -4 },
{ -12978, 10, -4 },
{ 1451, 10, -4 },
{ -46931, 10, -4 },
{ 14686, 10, -4 },
{ 741, 10, -3 },
{ -21294, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wavy,
wedge-down,
wedge-down,
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 "2012.11.26"
},
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 { 962, 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 3
},
{
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
80000000000060C00000001B00000820000F54A080020200000003108842A05200820000002000
00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000
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;[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydrox
y-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanth
ren-17-yl]-2-oxo-ethyl] phosphate"
},
{
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;[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydrox
y-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanth
ren-17-yl]-2-oxoethyl] phosphate"
},
{
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;[2-[(10S,11S,13S,16R,
17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,1
5,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate"
},
{
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;[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydrox
y-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanth
ren-17-yl]-2-oxoethyl] phosphate"
},
{
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;[2-[(10S,11S,13S,16R,17R)-9-fluoranyl-10,13,16-tr
imethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocycl
openta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] phosphate"
},
{
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;[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydrox
y-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenant
hren-17-yl]-2-keto-ethyl] phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H30FO8P.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,
15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15?,16?,17+,1
9+,20+,21?,22+;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PLCQGRYPOISRTQ-VSXRDKLRSA-L"
},
{
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 "C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C
(=O)COP(=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 5,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}