PC-Compounds ::= {
{
id {
id cid 71881
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
28,
28,
28
},
aid2 {
26,
26,
26,
12,
53,
23,
27,
8,
9,
15,
29,
12,
13,
20,
10,
16,
30,
11,
14,
31,
19,
21,
22,
17,
23,
14,
32,
33,
34,
35,
17,
36,
37,
18,
38,
39,
40,
41,
19,
26,
42,
25,
43,
44,
45,
24,
46,
47,
48,
49,
50,
28,
27,
51,
52,
27,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 15,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 13,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 16,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 14,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 21,
bottom 19,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 17,
bottom 8,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 19,
bottom 26,
below 42,
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
},
conformers {
{
x {
{ 46489, 10, -4 },
{ 56528, 10, -4 },
{ 66489, 10, -4 },
{ 80319, 10, -4 },
{ 90465, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 73931, 10, -4 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 91493, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 56489, 10, -4 },
{ 2868, 10, -3 },
{ 100622, 10, -4 },
{ 74587, 10, -4 },
{ 70664, 10, -4 },
{ 6198, 10, -3 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 61838, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 84476, 10, -4 },
{ 381, 10, -2 },
{ 9809, 10, -3 },
{ 106281, 10, -4 },
{ 103153, 10, -4 }
},
y {
{ -24814, 10, -4 },
{ -34775, 10, -4 },
{ -24737, 10, -4 },
{ 2848, 10, -3 },
{ 34775, 10, -4 },
{ -14606, 10, -4 },
{ 5917, 10, -4 },
{ 15917, 10, -4 },
{ 917, 10, -4 },
{ 5917, 10, -4 },
{ 849, 10, -4 },
{ 18964, 10, -4 },
{ 20917, 10, -4 },
{ 15917, 10, -4 },
{ 287, 10, -3 },
{ -9498, 10, -4 },
{ 10917, 10, -4 },
{ -14776, 10, -4 },
{ -9567, 10, -4 },
{ 25917, 10, -4 },
{ 649, 10, -3 },
{ 10848, 10, -4 },
{ 24828, 10, -4 },
{ 121, 10, -3 },
{ -15065, 10, -4 },
{ -24775, 10, -4 },
{ -964, 10, -3 },
{ 20745, 10, -4 },
{ -248, 10, -4 },
{ -2141, 10, -4 },
{ 9017, 10, -4 },
{ 25667, 10, -4 },
{ 25667, 10, -4 },
{ 21743, 10, -4 },
{ 14841, 10, -4 },
{ -2799, 10, -4 },
{ -222, 10, -4 },
{ -15302, 10, -4 },
{ -8343, 10, -4 },
{ 677, 10, -3 },
{ 15064, 10, -4 },
{ -17844, 10, -4 },
{ 25917, 10, -4 },
{ 32117, 10, -4 },
{ 25917, 10, -4 },
{ 11156, 10, -4 },
{ 1131, 10, -3 },
{ 10801, 10, -4 },
{ 17048, 10, -4 },
{ 10896, 10, -4 },
{ 7063, 10, -4 },
{ 196, 10, -4 },
{ 33081, 10, -4 },
{ -21264, 10, -4 },
{ 15086, 10, -4 },
{ 18214, 10, -4 },
{ 26405, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
7,
8,
9,
10,
11,
12,
18
},
aid2 {
15,
20,
16,
14,
22,
4,
26
}
}
}
}
}
},
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 { 757, 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 6
},
{
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 1
},
{
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 1
},
{
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 '00000371E07831800000000000000000000000000001800000003060
80000000000060C00000001B00000800000F448080100200000002008802A05200020000002000
0000080140004800001200010000400004800008010388C8F08F80000000000000008000040000
20000180000C000000'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 "(6S,10R,13S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(tr
ifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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 "(6S,10R,13S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(tr
ifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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 "(6S,10R,13S,17S)-17-acetyl-17-
hydroxy-10,13-dimethyl-6-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-
1H-cyclopenta[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 "(6S,10R,13S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(tr
ifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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 "(6S,10R,13S,17S)-17-ethanoyl-10,13-dimethyl-17-oxidanyl-6-
(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthr
en-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 "(6S,10R,13S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(tr
ifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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/C22H29F3O3/c1-12(26)21(28)9-6-16-14-11-18(22(23,2
4)25)17-10-13(27)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,28H,4-9,11H2,1-
3H3/t14?,15?,16?,18-,19+,20-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CDZJOBWKHSYNMO-BQVNIZPZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "398.20687927"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H29F3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C(F)(F)F)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)[C@@]1(CCC2[C@@]1(CCC3C2C[C@@H](C4=CC(=O)CC[C@]34C)C
(F)(F)F)C)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 { 544, 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 "398.20687927"
}
},
count {
heavy-atom 28,
atom-chiral 7,
atom-chiral-def 4,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}