PC-Compounds ::= {
{
id {
id cid 70569981
},
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
},
element {
f,
f,
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29
},
aid2 {
12,
21,
27,
13,
51,
17,
53,
23,
28,
57,
30,
10,
13,
15,
20,
11,
14,
31,
12,
19,
32,
17,
18,
16,
23,
16,
33,
34,
17,
35,
36,
24,
37,
38,
22,
25,
26,
21,
39,
40,
41,
42,
43,
22,
44,
27,
28,
45,
46,
47,
48,
49,
50,
29,
52,
30,
54,
55,
30,
56
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 15,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 14,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 19,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 9,
bottom 16,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 14,
bottom 24,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 15,
bottom 12,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 12,
top 22,
bottom 25,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 19,
bottom 22,
below 44,
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
},
conformers {
{
x {
{ 50182, 10, -4 },
{ 56489, 10, -4 },
{ 38114, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 100622, 10, -4 },
{ 98566, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 7483, 10, -3 },
{ 72664, 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 },
{ 50005, 10, -4 },
{ 42087, 10, -4 },
{ 3832, 10, -3 },
{ 84476, 10, -4 },
{ 38361, 10, -4 },
{ 4795, 10, -3 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 2343, 10, -3 },
{ 97928, 10, -4 }
},
y {
{ 2707, 10, -4 },
{ -35646, 10, -4 },
{ -35935, 10, -4 },
{ 1761, 10, -3 },
{ 10046, 10, -4 },
{ 9874, 10, -4 },
{ 29768, 10, -4 },
{ -25477, 10, -4 },
{ 5046, 10, -4 },
{ -4954, 10, -4 },
{ -9954, 10, -4 },
{ -4954, 10, -4 },
{ 8094, 10, -4 },
{ -8001, 10, -4 },
{ 10046, 10, -4 },
{ 46, 10, -4 },
{ 5046, 10, -4 },
{ -10022, 10, -4 },
{ -20369, 10, -4 },
{ 15046, 10, -4 },
{ -25646, 10, -4 },
{ -20438, 10, -4 },
{ 13957, 10, -4 },
{ 46, 10, -4 },
{ -599, 10, -4 },
{ -4381, 10, -4 },
{ -25936, 10, -4 },
{ 23904, 10, -4 },
{ -9661, 10, -4 },
{ -2051, 10, -3 },
{ -13406, 10, -4 },
{ -14147, 10, -4 },
{ -1367, 10, -3 },
{ -11093, 10, -4 },
{ 14796, 10, -4 },
{ 14796, 10, -4 },
{ -5477, 10, -4 },
{ 11246, 10, -4 },
{ -26173, 10, -4 },
{ -19214, 10, -4 },
{ 15046, 10, -4 },
{ 21246, 10, -4 },
{ 15046, 10, -4 },
{ -28757, 10, -4 },
{ -6154, 10, -4 },
{ 46, 10, -4 },
{ 6246, 10, -4 },
{ 1476, 10, -4 },
{ 5243, 10, -4 },
{ -2675, 10, -4 },
{ 2221, 10, -3 },
{ 1817, 10, -4 },
{ 16246, 10, -4 },
{ 29482, 10, -4 },
{ 22206, 10, -4 },
{ -6499, 10, -4 },
{ 35935, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wavy
},
aid1 {
9,
10,
11,
12,
13,
16,
17,
18,
21
},
aid2 {
20,
31,
32,
1,
4,
24,
5,
25,
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 { 886, 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 2
},
{
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 '00000371E07839800000000000000000000000000001800000003060
80000000000060C00000001B00000800000F54A080020200000002008802A05200020000002000
00080801400048001012000000004000058000080183C8CCF0CF8000000000000000C000060000
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,9R,10S,11S,13S,14S,16R,17R)-4,6,9-trifluoro-11,17-dihy
droxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocy
clopenta[a]phenanthren-3-one"
},
{
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,9R,10S,11S,13S,14S,16R,17R)-4,6,9-trifluoro-11,17-dihy
droxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahy
drocyclopenta[a]phenanthren-3-one"
},
{
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,9R,10S,11S,13S,14S,16R,17R)-4,6,9-trifluoro-11,17-dihydroxy-17-(2-hydroxyace
tyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren
-3-one"
},
{
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,9R,10S,11S,13S,14S,16R,17R)-4,6,9-trifluoro-11,17-dihy
droxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocy
clopenta[a]phenanthren-3-one"
},
{
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,9R,10S,11S,13S,14S,16R,17R)-4,6,9-tris(fluoranyl)-10,1
3,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,1
6-octahydrocyclopenta[a]phenanthren-3-one"
},
{
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,9R,10S,11S,13S,14S,16R,17R)-4,6,9-trifluoro-17-glycolo
yl-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta
[a]phenanthren-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H27F3O5/c1-10-6-11-12-7-13(23)17-18(24)14(27)4
-5-19(17,2)21(12,25)15(28)8-20(11,3)22(10,30)16(29)9-26/h4-5,10-13,15,26,28,30
H,6-9H2,1-3H3/t10-,11+,12+,13?,15+,19+,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 "NPZQDRPVQOSNGL-QPQULREZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "428.18105844"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27F3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.4"
},
{
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=C(C(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F
)F"
},
{
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]1C[C@H]2[C@@H]3CC(C4=C(C(=O)C=C[C@@]4([C@]3([C@H](C
[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F)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 { 948, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.18105844"
}
},
count {
heavy-atom 30,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}