PC-Compounds ::= {
{
id {
id cid 60210730
},
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,
63,
64
},
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,
h,
h
},
charge {
{
aid 2,
value 1
},
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
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,
56,
21,
58,
27,
32,
34,
63,
64,
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,
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 18,
bottom 15,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 23,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 21,
below 22,
parity clockwise,
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 16,
bottom 19,
below 42,
parity any,
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,
63,
64
},
conformers {
{
x {
{ 102973, 10, -4 },
{ 0, 10, 0 },
{ 68452, 10, -4 },
{ 55618, 10, -4 },
{ 85755, 10, -4 },
{ 53385, 10, -4 },
{ 106057, 10, -4 },
{ 104001, 10, -4 },
{ 25435, 10, -4 },
{ 101945, 10, -4 },
{ 11292, 10, -3 },
{ 93026, 10, -4 },
{ 79366, 10, -4 },
{ 79366, 10, -4 },
{ 70706, 10, -4 },
{ 62046, 10, -4 },
{ 88828, 10, -4 },
{ 88828, 10, -4 },
{ 70706, 10, -4 },
{ 94664, 10, -4 },
{ 62046, 10, -4 },
{ 52946, 10, -4 },
{ 70866, 10, -4 },
{ 79366, 10, -4 },
{ 61886, 10, -4 },
{ 52865, 10, -4 },
{ 96929, 10, -4 },
{ 104664, 10, -4 },
{ 49598, 10, -4 },
{ 43677, 10, -4 },
{ 43511, 10, -4 },
{ 95901, 10, -4 },
{ 34198, 10, -4 },
{ 34115, 10, -4 },
{ 80266, 10, -4 },
{ 781, 10, -2 },
{ 86318, 10, -4 },
{ 94202, 10, -4 },
{ 74691, 10, -4 },
{ 66721, 10, -4 },
{ 97482, 10, -4 },
{ 62046, 10, -4 },
{ 73047, 10, -4 },
{ 76958, 10, -4 },
{ 85566, 10, -4 },
{ 79366, 10, -4 },
{ 73166, 10, -4 },
{ 57913, 10, -4 },
{ 65896, 10, -4 },
{ 104664, 10, -4 },
{ 110864, 10, -4 },
{ 104664, 10, -4 },
{ 5544, 10, -3 },
{ 47522, 10, -4 },
{ 43756, 10, -4 },
{ 89911, 10, -4 },
{ 43797, 10, -4 },
{ 53385, 10, -4 },
{ 43535, 10, -4 },
{ 93192, 10, -4 },
{ 89938, 10, -4 },
{ 28865, 10, -4 },
{ 106967, 10, -4 },
{ 116555, 10, -4 }
},
y {
{ 71851, 10, -4 },
{ 52891, 10, -4 },
{ 105782, 10, -4 },
{ 34842, 10, -4 },
{ 49745, 10, -4 },
{ 42182, 10, -4 },
{ 4201, 10, -3 },
{ 61904, 10, -4 },
{ 6658, 10, -4 },
{ 81798, 10, -4 },
{ 72879, 10, -4 },
{ 70823, 10, -4 },
{ 37182, 10, -4 },
{ 27182, 10, -4 },
{ 22182, 10, -4 },
{ 27182, 10, -4 },
{ 40229, 10, -4 },
{ 24134, 10, -4 },
{ 42182, 10, -4 },
{ 32182, 10, -4 },
{ 37182, 10, -4 },
{ 22113, 10, -4 },
{ 11767, 10, -4 },
{ 47182, 10, -4 },
{ 6489, 10, -4 },
{ 11697, 10, -4 },
{ 46093, 10, -4 },
{ 32182, 10, -4 },
{ 31536, 10, -4 },
{ 27754, 10, -4 },
{ 62, 10, -2 },
{ 5604, 10, -3 },
{ 22475, 10, -4 },
{ 11625, 10, -4 },
{ 18729, 10, -4 },
{ 17988, 10, -4 },
{ 18465, 10, -4 },
{ 21042, 10, -4 },
{ 46931, 10, -4 },
{ 46931, 10, -4 },
{ 26659, 10, -4 },
{ 43382, 10, -4 },
{ 5963, 10, -4 },
{ 12922, 10, -4 },
{ 47182, 10, -4 },
{ 53382, 10, -4 },
{ 47182, 10, -4 },
{ 1729, 10, -4 },
{ 176, 10, -3 },
{ 25982, 10, -4 },
{ 32182, 10, -4 },
{ 38382, 10, -4 },
{ 33612, 10, -4 },
{ 37378, 10, -4 },
{ 29461, 10, -4 },
{ 54345, 10, -4 },
{ 33953, 10, -4 },
{ 48382, 10, -4 },
{ 0, 10, 0 },
{ 61617, 10, -4 },
{ 54341, 10, -4 },
{ 25636, 10, -4 },
{ 85433, 10, -4 },
{ 67857, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wavy,
wavy,
wedge-up
},
aid1 {
13,
14,
15,
16,
17,
20,
21,
22
},
aid2 {
24,
35,
36,
4,
5,
28,
6,
29
}
}
}
}
}
},
charge 2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 4
},
{
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
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-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydr
oxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenan
thren-17-yl]-2-oxo-ethyl] dihydrogen 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-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydr
oxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenan
thren-17-yl]-2-oxoethyl] dihydrogen 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-[(8S,9R,10S,13S,14
S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,1
1,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen
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-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydr
oxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenan
thren-17-yl]-2-oxoethyl] dihydrogen 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-[(8S,9R,10S,13S,14S,17R)-9-fluoranyl-10,13,16-
trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocy
clopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] dihydrogen 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-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydr
oxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phena
nthren-17-yl]-2-keto-ethyl] dihydrogen 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/t12?,15-,16-,17?,19-,2
0-,21-,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 "PLCQGRYPOISRTQ-UEDIJPONSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "518.14577163"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H30FNa2O8P+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "518.4"
},
{
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 "CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3(C(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 { 141, 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 "518.14577163"
}
},
count {
heavy-atom 34,
atom-chiral 8,
atom-chiral-def 6,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}