PC-Compounds ::= {
{
id {
id cid 10476437
},
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,
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,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
27,
27,
27,
28,
29,
29,
29
},
aid2 {
10,
11,
28,
14,
53,
23,
26,
28,
8,
11,
12,
18,
9,
15,
30,
10,
17,
31,
13,
14,
16,
23,
14,
32,
33,
19,
21,
22,
34,
16,
35,
36,
37,
38,
20,
39,
40,
41,
42,
43,
20,
25,
44,
45,
24,
46,
47,
48,
49,
50,
27,
26,
51,
52,
26,
54,
55,
56,
57,
29,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
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 11,
bottom 12,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 15,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 17,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 13,
bottom 9,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 7,
bottom 16,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 21,
bottom 19,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 10,
below 34,
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
},
conformers {
{
x {
{ 50182, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 97423, 10, -4 },
{ 2, 10, 0 },
{ 91931, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 4751, 10, -3 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 4743, 10, -3 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 44163, 10, -4 },
{ 9334, 10, -3 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 99204, 10, -4 },
{ 82415, 10, -4 },
{ 74996, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5661, 10, -3 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 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 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 50005, 10, -4 },
{ 42087, 10, -4 },
{ 3832, 10, -3 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 94182, 10, -4 },
{ 102839, 10, -4 },
{ 104226, 10, -4 },
{ 79152, 10, -4 },
{ 70395, 10, -4 },
{ 70839, 10, -4 }
},
y {
{ -1371, 10, -4 },
{ 13532, 10, -4 },
{ 5968, 10, -4 },
{ 14172, 10, -4 },
{ -29555, 10, -4 },
{ 26383, 10, -4 },
{ 968, 10, -4 },
{ -9032, 10, -4 },
{ -14032, 10, -4 },
{ -9032, 10, -4 },
{ 4016, 10, -4 },
{ 5968, 10, -4 },
{ -141, 10, -2 },
{ 968, 10, -4 },
{ -12079, 10, -4 },
{ -4032, 10, -4 },
{ -24447, 10, -4 },
{ 10968, 10, -4 },
{ -24516, 10, -4 },
{ -29724, 10, -4 },
{ -8459, 10, -4 },
{ -4677, 10, -4 },
{ 5044, 10, -4 },
{ -13739, 10, -4 },
{ -30014, 10, -4 },
{ -24588, 10, -4 },
{ -3057, 10, -4 },
{ 23309, 10, -4 },
{ 30014, 10, -4 },
{ -17484, 10, -4 },
{ -18225, 10, -4 },
{ 10718, 10, -4 },
{ 10718, 10, -4 },
{ 7168, 10, -4 },
{ -17748, 10, -4 },
{ -15171, 10, -4 },
{ -8179, 10, -4 },
{ 116, 10, -4 },
{ -30251, 10, -4 },
{ -23292, 10, -4 },
{ 10968, 10, -4 },
{ 17168, 10, -4 },
{ 10968, 10, -4 },
{ -34484, 10, -4 },
{ -34453, 10, -4 },
{ -3793, 10, -4 },
{ -3639, 10, -4 },
{ -2602, 10, -4 },
{ 1165, 10, -4 },
{ -6753, 10, -4 },
{ -7886, 10, -4 },
{ -14753, 10, -4 },
{ 12168, 10, -4 },
{ -36213, 10, -4 },
{ -6692, 10, -4 },
{ -8079, 10, -4 },
{ 579, 10, -4 },
{ 34614, 10, -4 },
{ 3417, 10, -3 },
{ 25413, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10,
11,
13,
14
},
aid2 {
18,
30,
31,
1,
2,
22,
3
}
}
}
}
}
},
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 { 82, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 3
},
{
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
00000801400048001012000104024000048000080103C8CCF0CF8000000000000000C000060000
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 "[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy
-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthr
en-17-yl] 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
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-o
xo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-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 "[(8S,9R,10S,11S,13S,14<
I>S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7
,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-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 "[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy
-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthr
en-17-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 "[(8S,9R,10S,11S,13S,14S,17R)-17-ethanoyl-9-fluoranyl-10,13
-dimethyl-11-oxidanyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclop
enta[a]phenanthren-17-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
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-3-keto-10,13-dimet
hyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 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/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-1
5-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-
4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JKQQZJHNUVDHKP-FQJIPJFPSA-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 "406.21555225"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H31FO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "406.5"
},
{
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)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)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 "CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O
)CC[C@@]43C)F)O)C)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 { 807, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "406.21555225"
}
},
count {
heavy-atom 29,
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
}
}
}