PC-Compounds ::= {
{
id {
id cid 70581707
},
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
},
element {
f,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26
},
aid2 {
18,
10,
49,
14,
51,
20,
27,
7,
10,
12,
17,
8,
11,
28,
9,
16,
29,
14,
15,
30,
13,
20,
13,
31,
32,
14,
33,
34,
21,
35,
36,
19,
22,
23,
18,
37,
38,
39,
40,
41,
19,
42,
24,
25,
43,
44,
45,
46,
47,
48,
26,
50,
27,
52,
53,
54,
55,
27,
56
},
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 12,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 11,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 15,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 6,
bottom 13,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 21,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 19,
bottom 22,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 16,
bottom 19,
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
},
conformers {
{
x {
{ 56489, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 100622, 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 },
{ 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 },
{ 38361, 10, -4 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 96632, 10, -4 },
{ 89828, 10, -4 },
{ 84298, 10, -4 },
{ 2343, 10, -3 }
},
y {
{ -29775, 10, -4 },
{ 2348, 10, -3 },
{ 15917, 10, -4 },
{ 15745, 10, -4 },
{ -19606, 10, -4 },
{ 10917, 10, -4 },
{ 917, 10, -4 },
{ -4083, 10, -4 },
{ 917, 10, -4 },
{ 13964, 10, -4 },
{ -213, 10, -3 },
{ 15917, 10, -4 },
{ 5917, 10, -4 },
{ 10917, 10, -4 },
{ -4151, 10, -4 },
{ -14498, 10, -4 },
{ 20917, 10, -4 },
{ -19775, 10, -4 },
{ -14567, 10, -4 },
{ 19828, 10, -4 },
{ 5917, 10, -4 },
{ 5848, 10, -4 },
{ 149, 10, -3 },
{ -20064, 10, -4 },
{ 29775, 10, -4 },
{ -379, 10, -3 },
{ -1464, 10, -3 },
{ -7535, 10, -4 },
{ -8276, 10, -4 },
{ 5167, 10, -4 },
{ -7799, 10, -4 },
{ -5222, 10, -4 },
{ 20667, 10, -4 },
{ 20667, 10, -4 },
{ 394, 10, -4 },
{ 17117, 10, -4 },
{ -20302, 10, -4 },
{ -13343, 10, -4 },
{ 20917, 10, -4 },
{ 27117, 10, -4 },
{ 20917, 10, -4 },
{ -22886, 10, -4 },
{ -283, 10, -4 },
{ 5917, 10, -4 },
{ 12117, 10, -4 },
{ 5801, 10, -4 },
{ 12048, 10, -4 },
{ 5896, 10, -4 },
{ 28081, 10, -4 },
{ 7688, 10, -4 },
{ 22117, 10, -4 },
{ -26264, 10, -4 },
{ 30413, 10, -4 },
{ 35942, 10, -4 },
{ 29138, 10, -4 },
{ -628, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
6,
7,
8,
9,
10,
13,
14,
15,
18
},
aid2 {
17,
28,
29,
30,
2,
21,
3,
22,
1
}
}
}
}
}
},
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 { 772, 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 5
},
{
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 2
},
{
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 '00000371E07839000000000000000000000000000001800000003060
80000000000060C00000001B00000800000F54A080020200000002008802A05200020000002000
00080801400048001012000100004000048000080183C8CCF0CF8000000000000000C000060000
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 "(6S,8S,9R,10R,11S,13S,14S,16S,17R)-17-acetyl-6-fluoro-11,1
7-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-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,8S,9R,10R,11S,13S,14S,16S,17R)-17-acetyl-6-fluoro-11,1
7-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-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,8S,9R,10R,11S,13
S,14S,16S,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,
13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanth
ren-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,8S,9R,10R,11S,13S,14S,16S,17R)-17-acetyl-6-fluoro-11,1
7-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-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,8S,9R,10R,11S,13S,14S,16S,17R)-17-ethanoyl-6-fluoranyl
-10,13,16-trimethyl-11,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cycl
openta[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 "(6S,8S,9R,10R,11S,13S,14S,16S,17R)-17-acetyl-6-fluoro-11,1
7-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-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/C22H29FO4/c1-11-7-15-14-9-17(23)16-8-13(25)5-6-20
(16,3)19(14)18(26)10-21(15,4)22(11,27)12(2)24/h5-6,8,11,14-15,17-19,26-27H,7,9
-10H2,1-4H3/t11-,14-,15-,17-,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 "BDPYZCGQVGZNOS-PMEHAWOTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "376.20498756"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H29FO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.5"
},
{
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=CC4(C3C(CC2(C1(C(=O)C)O)C)O)C)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]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@@H]3[C@
H](C[C@@]2([C@]1(C(=O)C)O)C)O)C)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 { 746, 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 "376.20498756"
}
},
count {
heavy-atom 27,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}