PC-Compounds ::= {
{
id {
id cid 70504958
},
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
},
element {
p,
f,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
9,
10,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
32
},
aid2 {
5,
9,
10,
11,
24,
16,
55,
20,
56,
29,
26,
31,
61,
33,
62,
63,
13,
16,
18,
23,
14,
17,
34,
15,
22,
35,
20,
21,
36,
19,
26,
19,
37,
38,
20,
39,
40,
27,
41,
42,
25,
28,
29,
24,
43,
44,
45,
46,
47,
25,
48,
30,
31,
49,
50,
51,
52,
53,
54,
32,
33,
57,
58,
59,
33,
60
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 18,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 17,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 15,
bottom 22,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 21,
bottom 20,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 12,
bottom 19,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 16,
top 17,
bottom 27,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 18,
bottom 15,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 15,
top 25,
bottom 28,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 22,
bottom 25,
below 48,
parity any,
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
},
conformers {
{
x {
{ 29872, 10, -4 },
{ 56489, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 38435, 10, -4 },
{ 100622, 10, -4 },
{ 98566, 10, -4 },
{ 2, 10, 0 },
{ 2131, 10, -3 },
{ 35038, 10, -4 },
{ 24706, 10, -4 },
{ 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 },
{ 47587, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 90465, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 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 },
{ 51087, 10, -4 },
{ 99229, 10, -4 },
{ 105429, 10, -4 },
{ 99229, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 84476, 10, -4 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 2343, 10, -3 },
{ 97928, 10, -4 },
{ 2143, 10, -3 },
{ 32042, 10, -4 }
},
y {
{ 10638, 10, -4 },
{ -35791, 10, -4 },
{ 17465, 10, -4 },
{ 9902, 10, -4 },
{ 5472, 10, -4 },
{ 973, 10, -3 },
{ 29624, 10, -4 },
{ -25622, 10, -4 },
{ 15804, 10, -4 },
{ 192, 10, -2 },
{ 2076, 10, -4 },
{ 4902, 10, -4 },
{ -5098, 10, -4 },
{ -10098, 10, -4 },
{ -5098, 10, -4 },
{ 7949, 10, -4 },
{ -8146, 10, -4 },
{ 9902, 10, -4 },
{ -98, 10, -4 },
{ 4902, 10, -4 },
{ -10167, 10, -4 },
{ -20513, 10, -4 },
{ 14902, 10, -4 },
{ -25791, 10, -4 },
{ -20583, 10, -4 },
{ 13813, 10, -4 },
{ -98, 10, -4 },
{ -167, 10, -4 },
{ -4526, 10, -4 },
{ -2608, 10, -3 },
{ 2376, 10, -3 },
{ -9805, 10, -4 },
{ -20655, 10, -4 },
{ -13551, 10, -4 },
{ -14291, 10, -4 },
{ -848, 10, -4 },
{ -13815, 10, -4 },
{ -11238, 10, -4 },
{ 14651, 10, -4 },
{ 14651, 10, -4 },
{ -5621, 10, -4 },
{ 11102, 10, -4 },
{ -26317, 10, -4 },
{ -19358, 10, -4 },
{ 14902, 10, -4 },
{ 21102, 10, -4 },
{ 14902, 10, -4 },
{ -28901, 10, -4 },
{ -6298, 10, -4 },
{ -98, 10, -4 },
{ 6102, 10, -4 },
{ -215, 10, -4 },
{ 6033, 10, -4 },
{ -119, 10, -4 },
{ 22065, 10, -4 },
{ 16102, 10, -4 },
{ -3228, 10, -3 },
{ 29337, 10, -4 },
{ 22061, 10, -4 },
{ -6644, 10, -4 },
{ 35791, 10, -4 },
{ 22003, 10, -4 },
{ 24628, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-up,
wavy
},
aid1 {
12,
13,
14,
15,
16,
19,
20,
21,
24
},
aid2 {
23,
34,
35,
36,
3,
27,
4,
28,
2
}
}
}
}
}
},
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 { 1, 10, 3 }
},
{
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 10
},
{
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 5
},
{
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 '00000371E0783D020000000000000000000000000001800000003060
80000000000060C00000001B00000820000F54A080020200000003108842A05200820000002020
0000080140004800101200010000400005C000080103C8CCF0CF8000000000000000C000060000
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 "[(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(
2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cy
clopenta[a]phenanthren-1-yl] 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 "[(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(
2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-
6H-cyclopenta[a]phenanthren-1-yl] 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 "[(8S,9S,10R,11S,13S,14<
I>S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-tri
methyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren
-1-yl] 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 "[(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(
2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cy
clopenta[a]phenanthren-1-yl] 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 "[(8S,9S,10R,11S,13S,14S,17R)-6-fluoranyl-10,13,16-trimethy
l-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-3-oxidanylidene-7,8,9,11,12,14,1
5,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 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 "[(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-17-glycoloyl-11,17-d
ihydroxy-3-keto-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopent
a[a]phenanthren-1-yl] 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/C22H30FO9P/c1-10-4-13-12-7-15(23)14-5-11(25)6-18(
32-33(29,30)31)21(14,3)19(12)16(26)8-20(13,2)22(10,28)17(27)9-24/h5-6,10,12-13
,15-16,19,24,26,28H,4,7-9H2,1-3H3,(H2,29,30,31)/t10?,12-,13-,15?,16-,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 "LWSFLOIXGGRZCI-IYOWBDMTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "488.16114769"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H30FO9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "488.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C3CC(C4=CC(=O)C=C(C4(C3C(CC2(C1(C(=O)CO)O)C)O)C)OP(=
O)(O)O)F"
},
{
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]3CC(C4=CC(=O)C=C([C@@]4([C@H]3[C@H](C[C@@]
2([C@]1(C(=O)CO)O)C)O)C)OP(=O)(O)O)F"
},
{
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 { 162, 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 "488.16114769"
}
},
count {
heavy-atom 33,
atom-chiral 9,
atom-chiral-def 7,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}