PC-Compounds ::= {
{
id {
id cid 66257
},
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,
61,
62
},
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,
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,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
29,
30,
31,
31,
31
},
aid2 {
11,
12,
52,
15,
53,
22,
26,
30,
28,
30,
9,
12,
13,
19,
10,
14,
32,
11,
18,
33,
15,
16,
17,
22,
15,
34,
35,
17,
36,
37,
38,
21,
23,
24,
39,
40,
20,
41,
42,
43,
44,
45,
21,
46,
47,
25,
26,
48,
49,
50,
27,
51,
28,
54,
29,
55,
28,
56,
57,
58,
59,
31,
60,
61,
62
},
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,
single,
single,
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,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 12,
bottom 13,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 18,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 8,
bottom 17,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 13,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 21,
bottom 23,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 5,
top 29,
bottom 22,
below 55,
parity counterclockwise,
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,
61,
62
},
conformers {
{
x {
{ 50182, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 90465, 10, -4 },
{ 108722, 10, -4 },
{ 2, 10, 0 },
{ 118879, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 91493, 10, -4 },
{ 44163, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 100622, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 10165, 10, -3 },
{ 117851, 10, -4 },
{ 125951, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5661, 10, -3 },
{ 93838, 10, -4 },
{ 93838, 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 },
{ 381, 10, -2 },
{ 106281, 10, -4 },
{ 2343, 10, -3 },
{ 95483, 10, -4 },
{ 102287, 10, -4 },
{ 107817, 10, -4 },
{ 129586, 10, -4 },
{ 130973, 10, -4 },
{ 122315, 10, -4 }
},
y {
{ 3722, 10, -4 },
{ 18625, 10, -4 },
{ 11062, 10, -4 },
{ 2492, 10, -3 },
{ 16754, 10, -4 },
{ -24462, 10, -4 },
{ 2723, 10, -4 },
{ 6062, 10, -4 },
{ -3938, 10, -4 },
{ -8938, 10, -4 },
{ -3938, 10, -4 },
{ 9109, 10, -4 },
{ 11062, 10, -4 },
{ -6986, 10, -4 },
{ 6062, 10, -4 },
{ -9007, 10, -4 },
{ 1062, 10, -4 },
{ -19353, 10, -4 },
{ 16062, 10, -4 },
{ -24631, 10, -4 },
{ -19423, 10, -4 },
{ 14973, 10, -4 },
{ 416, 10, -4 },
{ -3366, 10, -4 },
{ -2492, 10, -3 },
{ 1089, 10, -3 },
{ -8645, 10, -4 },
{ -19495, 10, -4 },
{ 943, 10, -4 },
{ 1267, 10, -3 },
{ 18534, 10, -4 },
{ -1239, 10, -3 },
{ -13131, 10, -4 },
{ 15811, 10, -4 },
{ 15811, 10, -4 },
{ -12655, 10, -4 },
{ -10078, 10, -4 },
{ 12262, 10, -4 },
{ -3086, 10, -4 },
{ 5209, 10, -4 },
{ -25157, 10, -4 },
{ -18198, 10, -4 },
{ 16062, 10, -4 },
{ 22262, 10, -4 },
{ 16062, 10, -4 },
{ -2939, 10, -3 },
{ -2936, 10, -3 },
{ 2492, 10, -4 },
{ 6259, 10, -4 },
{ -1659, 10, -4 },
{ 2833, 10, -4 },
{ 23225, 10, -4 },
{ 17262, 10, -4 },
{ -3112, 10, -3 },
{ 8358, 10, -4 },
{ -5483, 10, -4 },
{ 305, 10, -4 },
{ -5224, 10, -4 },
{ 158, 10, -3 },
{ 13512, 10, -4 },
{ 2217, 10, -3 },
{ 23556, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
8,
9,
10,
11,
12,
15,
16,
26
},
aid2 {
19,
32,
33,
1,
2,
3,
23,
5
}
}
}
}
}
},
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 { 91, 10, 1 }
},
{
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
00080801400048001012000104024000058000080183C8CCF0CF8000000000000000C000060000
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 "[(1S)-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydr
oxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthre
n-17-yl]-1-methyl-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
[(2S)-1-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-
3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropa
n-2-yl] 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 "[(2S)-1-[(8S,9R,10S,11S
,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-o
xo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2
-yl] 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 "[(2S)-1-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydr
oxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthre
n-17-yl]-1-oxopropan-2-yl] 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 "[(2S)-1-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoranyl-10,13-dim
ethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclop
enta[a]phenanthren-17-yl]-1-oxidanylidene-propan-2-yl] 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
[(1S)-2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-3-keto-10,13-di
methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-1-
methyl-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/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18
-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,
30H,5-6,8,10,12H2,1-4H3/t13-,17-,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 "HHPZZKDXAFJLOH-QZIXMDIESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 19, 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 "434.21046687"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H31FO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "434.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)O)OC(=O
)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC
4=CC(=O)C=C[C@@]43C)F)O)C)O)OC(=O)C"
},
{
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 "434.21046687"
}
},
count {
heavy-atom 31,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 6
}
}
}