PC-Compounds ::= {
{
id {
id cid 9980241
},
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
},
element {
f,
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,
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,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
31,
31,
31
},
aid2 {
11,
13,
50,
14,
51,
23,
28,
30,
29,
30,
9,
12,
13,
19,
10,
16,
32,
11,
17,
33,
14,
15,
14,
34,
35,
18,
23,
36,
21,
22,
24,
18,
37,
38,
20,
39,
40,
25,
41,
42,
43,
21,
44,
45,
26,
46,
47,
48,
28,
27,
49,
52,
53,
29,
54,
29,
55,
56,
57,
31,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 13,
bottom 12,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 16,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 17,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 14,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 8,
bottom 18,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 21,
bottom 22,
below 24,
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
},
conformers {
{
x {
{ 50182, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 100622, 10, -4 },
{ 98566, 10, -4 },
{ 2, 10, 0 },
{ 88409, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 44163, 10, -4 },
{ 91493, 10, -4 },
{ 38242, 10, -4 },
{ 99229, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 90465, 10, -4 },
{ 2868, 10, -3 },
{ 97538, 10, -4 },
{ 105638, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5661, 10, -3 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 50005, 10, -4 },
{ 42087, 10, -4 },
{ 3832, 10, -3 },
{ 38361, 10, -4 },
{ 84476, 10, -4 },
{ 4795, 10, -3 },
{ 102329, 10, -4 },
{ 102329, 10, -4 },
{ 381, 10, -2 },
{ 2343, 10, -3 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 109273, 10, -4 },
{ 11066, 10, -3 },
{ 102002, 10, -4 }
},
y {
{ -7115, 10, -4 },
{ 7788, 10, -4 },
{ 224, 10, -4 },
{ 52, 10, -4 },
{ 19946, 10, -4 },
{ -35299, 10, -4 },
{ 33977, 10, -4 },
{ -4776, 10, -4 },
{ -14776, 10, -4 },
{ -19776, 10, -4 },
{ -14776, 10, -4 },
{ 224, 10, -4 },
{ -1728, 10, -4 },
{ -4776, 10, -4 },
{ -19844, 10, -4 },
{ -17823, 10, -4 },
{ -30191, 10, -4 },
{ -9776, 10, -4 },
{ 5224, 10, -4 },
{ -35468, 10, -4 },
{ -3026, 10, -3 },
{ -10421, 10, -4 },
{ 4136, 10, -4 },
{ -14203, 10, -4 },
{ -9776, 10, -4 },
{ -35757, 10, -4 },
{ -19483, 10, -4 },
{ 14083, 10, -4 },
{ -30332, 10, -4 },
{ 29893, 10, -4 },
{ 35757, 10, -4 },
{ -23228, 10, -4 },
{ -23969, 10, -4 },
{ 4974, 10, -4 },
{ 4974, 10, -4 },
{ 1424, 10, -4 },
{ -23492, 10, -4 },
{ -20915, 10, -4 },
{ -35995, 10, -4 },
{ -29036, 10, -4 },
{ 5224, 10, -4 },
{ 11424, 10, -4 },
{ 5224, 10, -4 },
{ -40228, 10, -4 },
{ -40197, 10, -4 },
{ -8345, 10, -4 },
{ -4579, 10, -4 },
{ -12497, 10, -4 },
{ -8004, 10, -4 },
{ 12388, 10, -4 },
{ 6424, 10, -4 },
{ -15145, 10, -4 },
{ -4406, 10, -4 },
{ -41957, 10, -4 },
{ -16321, 10, -4 },
{ 1966, 10, -3 },
{ 12384, 10, -4 },
{ 30735, 10, -4 },
{ 39393, 10, -4 },
{ 4078, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
8,
9,
10,
11,
13,
14,
15
},
aid2 {
19,
32,
33,
1,
2,
3,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 952, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07839000000000000000000000000000001800000003060
80000000000060C00000001B00000800000F54A080020208000006008802A0D208020000002000
00080801400048001412000104024000058000081183C8CCF0CF8000000000000000C000060000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-1
0,13-dimethyl-16-methylene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phe
nanthren-17-yl]-2-oxo-ethyl] acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic acid
[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-me
thylene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-o
xoethyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-[(8S,9R,10S,11S,13S,
14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-methylidene-
3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-ox
oethyl] acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-1
0,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]p
henanthren-17-yl]-2-oxoethyl] acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoranyl-10,13-dimethyl
-16-methylidene-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,11,12,14,15-hexahydro-
6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic acid
[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-3-keto-10,13-dimethy
l-16-methylene-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-
keto-ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15
,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H
,1,5-6,9,11-12H2,2-4H3/t17-,18-,19-,21-,22-,23-,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DEFOZIFYUBUHHU-IYQKUMFPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.19481680"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H29FO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OCC(=O)C1(C(=C)CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)
C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OCC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]
2CCC4=CC(=O)C=C[C@@]43C)F)O)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 "2021.10.14"
},
value fval { 101, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.19481680"
}
},
count {
heavy-atom 31,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}