PC-Compounds ::= {
{
id {
id cid 70633853
},
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
},
element {
p,
f,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
5,
6,
7,
8,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
5,
7,
8,
9,
24,
19,
53,
23,
28,
31,
58,
59,
11,
12,
15,
32,
13,
16,
33,
14,
15,
34,
14,
18,
20,
23,
35,
36,
37,
17,
21,
38,
19,
22,
39,
19,
40,
41,
42,
43,
44,
45,
24,
46,
47,
25,
26,
27,
28,
25,
48,
29,
49,
50,
51,
30,
52,
54,
55,
31,
56,
31,
57
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 15,
bottom 12,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 16,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 15,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 14,
bottom 18,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 13,
bottom 23,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 17,
bottom 21,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 19,
bottom 22,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 17,
bottom 18,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 17,
top 25,
bottom 26,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 21,
bottom 25,
below 48,
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
},
conformers {
{
x {
{ 113697, 10, -4 },
{ 29438, 10, -4 },
{ 64739, 10, -4 },
{ 93661, 10, -4 },
{ 107018, 10, -4 },
{ 2, 10, 0 },
{ 120375, 10, -4 },
{ 12114, 10, -3 },
{ 106254, 10, -4 },
{ 66831, 10, -4 },
{ 64739, 10, -4 },
{ 76718, 10, -4 },
{ 73399, 10, -4 },
{ 8077, 10, -3 },
{ 70882, 10, -4 },
{ 56079, 10, -4 },
{ 56079, 10, -4 },
{ 73399, 10, -4 },
{ 64739, 10, -4 },
{ 8206, 10, -3 },
{ 4714, 10, -3 },
{ 4714, 10, -3 },
{ 90555, 10, -4 },
{ 38079, 10, -4 },
{ 38079, 10, -4 },
{ 55838, 10, -4 },
{ 4739, 10, -3 },
{ 97233, 10, -4 },
{ 28641, 10, -4 },
{ 38079, 10, -4 },
{ 28641, 10, -4 },
{ 60938, 10, -4 },
{ 59728, 10, -4 },
{ 8408, 10, -3 },
{ 84665, 10, -4 },
{ 65744, 10, -4 },
{ 75193, 10, -4 },
{ 56127, 10, -4 },
{ 61448, 10, -4 },
{ 79505, 10, -4 },
{ 7552, 10, -3 },
{ 70108, 10, -4 },
{ 8516, 10, -3 },
{ 87429, 10, -4 },
{ 7896, 10, -3 },
{ 43203, 10, -4 },
{ 51185, 10, -4 },
{ 32704, 10, -4 },
{ 58896, 10, -4 },
{ 61231, 10, -4 },
{ 5278, 10, -3 },
{ 52819, 10, -4 },
{ 70108, 10, -4 },
{ 9197, 10, -3 },
{ 99546, 10, -4 },
{ 23284, 10, -4 },
{ 3815, 10, -3 },
{ 126442, 10, -4 },
{ 119861, 10, -4 }
},
y {
{ -20876, 10, -4 },
{ -8685, 10, -4 },
{ 21556, 10, -4 },
{ 1453, 10, -4 },
{ -13433, 10, -4 },
{ 28, 10, -1 },
{ -28319, 10, -4 },
{ -14198, 10, -4 },
{ -27555, 10, -4 },
{ -18162, 10, -4 },
{ -8444, 10, -4 },
{ -19192, 10, -4 },
{ -3444, 10, -4 },
{ -10114, 10, -4 },
{ -27245, 10, -4 },
{ -3444, 10, -4 },
{ 6556, 10, -4 },
{ 6556, 10, -4 },
{ 11556, 10, -4 },
{ 1556, 10, -4 },
{ -879, 10, -3 },
{ 11903, 10, -4 },
{ -8052, 10, -4 },
{ -3652, 10, -4 },
{ 6764, 10, -4 },
{ 16836, 10, -4 },
{ 2275, 10, -3 },
{ -15495, 10, -4 },
{ 12117, 10, -4 },
{ 28319, 10, -4 },
{ 22967, 10, -4 },
{ -20087, 10, -4 },
{ -12094, 10, -4 },
{ -23441, 10, -4 },
{ -14938, 10, -4 },
{ -30716, 10, -4 },
{ -31701, 10, -4 },
{ -9643, 10, -4 },
{ 3456, 10, -4 },
{ 548, 10, -3 },
{ 12382, 10, -4 },
{ 14656, 10, -4 },
{ -3813, 10, -4 },
{ 4656, 10, -4 },
{ 6926, 10, -4 },
{ -1358, 10, -3 },
{ -13488, 10, -4 },
{ -562, 10, -4 },
{ 11443, 10, -4 },
{ 19894, 10, -4 },
{ 22229, 10, -4 },
{ 25746, 10, -4 },
{ 24656, 10, -4 },
{ -18772, 10, -4 },
{ -21248, 10, -4 },
{ 8996, 10, -4 },
{ 34519, 10, -4 },
{ -27041, 10, -4 },
{ -8131, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
wedge-up,
wavy,
wavy,
wavy,
wedge-up,
wedge-down
},
aid1 {
11,
12,
13,
14,
16,
17,
19,
22,
24
},
aid2 {
10,
34,
20,
23,
21,
19,
3,
26,
2
}
}
}
}
}
},
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 { 956, 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 8
},
{
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 3
},
{
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 '00000371E07839020000000000000000000018000001800000003060
C1000000000060C00000001B00000820000F14A080020200000003108842A05200820000002000
0008080140004800101200010000400004800008018388CCF0CF8000000000000000C000060000
300001000008000000'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 "[2-[(3S,5R,6S,7S,11R,17S)-17-fluoro-9-hydroxy-7,11-dimethy
l-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-oxo-ethy
l] 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 "[2-[(3S,5R,6S,7S,11R,17S)-17-fluoro-9-hydroxy-7,11-dimethy
l-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-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 "[2-[(3S,5R,6S,7S,11R,17
S)-17-fluoro-9-hydroxy-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,
7.03,5.011,16]octadeca-12,15-dienyl]-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 "[2-[(3S,5R,6S,7S,11R,17S)-17-fluoro-9-hydroxy-7,11-dimethy
l-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-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 "[2-[(3S,5R,6S,7S,11R,17S)-17-fluoranyl-7,11-dimethyl-9-oxi
danyl-14-oxidanylidene-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dien
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 "[2-[(3S,5R,6S,7S,11R,17S)-17-fluoro-9-hydroxy-14-keto-7,11
-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-keto-et
hyl] 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/C22H28FO7P/c1-21-4-3-10(24)5-14(21)15(23)7-13-18-
11-6-12(11)19(17(26)9-30-31(27,28)29)22(18,2)8-16(25)20(13)21/h3-5,11-13,15-16
,18-20,25H,6-9H2,1-2H3,(H2,27,28,29)/t11-,12+,13?,15-,16?,18?,19+,20?,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 "JDDNCQRDOKOBER-PNRIJHCXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 8, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.15566839"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H28FO7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CC(C3C(C1C4CC4C2C(=O)COP(=O)(O)O)CC(C5=CC(=O)C=CC35C)F
)O"
},
{
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@]12CC(C3C(C1[C@H]4C[C@H]4[C@@H]2C(=O)COP(=O)(O)O)C[C@@
H](C5=CC(=O)C=C[C@]35C)F)O"
},
{
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 { 121, 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 "454.15566839"
}
},
count {
heavy-atom 31,
atom-chiral 10,
atom-chiral-def 6,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}