PC-Compounds ::= {
{
id {
id cid 23672582
},
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
element {
s,
na,
f,
o,
o,
o,
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,
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,
h
},
charge {
{
aid 2,
value 1
},
{
aid 10,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41
},
aid2 {
10,
11,
12,
39,
10,
16,
17,
63,
21,
65,
27,
32,
35,
34,
35,
14,
17,
19,
24,
15,
18,
42,
16,
23,
43,
21,
22,
20,
27,
20,
44,
45,
21,
46,
47,
28,
48,
49,
26,
29,
30,
25,
50,
51,
52,
53,
54,
26,
55,
56,
31,
32,
57,
58,
59,
60,
61,
62,
33,
64,
34,
66,
67,
68,
34,
69,
36,
37,
38,
39,
70,
40,
71,
41,
41,
72,
73
},
order {
single,
double,
double,
single,
ionic,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 17,
bottom 19,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 18,
bottom 15,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 23,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 15,
bottom 21,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 13,
bottom 20,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 18,
bottom 28,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 19,
bottom 16,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 16,
top 26,
bottom 29,
below 30,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 111682, 10, -4 },
{ 118754, 10, -4 },
{ 50182, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 100622, 10, -4 },
{ 98566, 10, -4 },
{ 2, 10, 0 },
{ 88409, 10, -4 },
{ 110654, 10, -4 },
{ 121629, 10, -4 },
{ 101735, 10, -4 },
{ 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 },
{ 44163, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 90465, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 97538, 10, -4 },
{ 105638, 10, -4 },
{ 10461, 10, -3 },
{ 114766, 10, -4 },
{ 11271, 10, -3 },
{ 122867, 10, -4 },
{ 121839, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 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 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 99229, 10, -4 },
{ 105429, 10, -4 },
{ 99229, 10, -4 },
{ 50005, 10, -4 },
{ 42087, 10, -4 },
{ 3832, 10, -3 },
{ 84476, 10, -4 },
{ 38361, 10, -4 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 2343, 10, -3 },
{ 9895, 10, -3 },
{ 115404, 10, -4 },
{ 128526, 10, -4 },
{ 126861, 10, -4 }
},
y {
{ 40731, 10, -4 },
{ 56542, 10, -4 },
{ -279, 10, -2 },
{ -12997, 10, -4 },
{ -2056, 10, -3 },
{ -20732, 10, -4 },
{ -838, 10, -4 },
{ -56083, 10, -4 },
{ 13192, 10, -4 },
{ 50678, 10, -4 },
{ 41759, 10, -4 },
{ 39703, 10, -4 },
{ -2556, 10, -3 },
{ -3556, 10, -3 },
{ -4056, 10, -3 },
{ -3556, 10, -3 },
{ -22513, 10, -4 },
{ -38607, 10, -4 },
{ -2056, 10, -3 },
{ -3056, 10, -3 },
{ -2556, 10, -3 },
{ -40628, 10, -4 },
{ -50975, 10, -4 },
{ -1556, 10, -3 },
{ -56253, 10, -4 },
{ -51044, 10, -4 },
{ -16649, 10, -4 },
{ -3056, 10, -3 },
{ -31205, 10, -4 },
{ -34988, 10, -4 },
{ -56542, 10, -4 },
{ -6702, 10, -4 },
{ -40267, 10, -4 },
{ -51117, 10, -4 },
{ 9109, 10, -4 },
{ 14973, 10, -4 },
{ 2492, 10, -3 },
{ 1089, 10, -3 },
{ 30784, 10, -4 },
{ 16754, 10, -4 },
{ 26701, 10, -4 },
{ -44012, 10, -4 },
{ -44753, 10, -4 },
{ -44276, 10, -4 },
{ -417, 10, -2 },
{ -1581, 10, -3 },
{ -1581, 10, -3 },
{ -36083, 10, -4 },
{ -1936, 10, -3 },
{ -56779, 10, -4 },
{ -4982, 10, -3 },
{ -1556, 10, -3 },
{ -936, 10, -3 },
{ -1556, 10, -3 },
{ -61012, 10, -4 },
{ -60982, 10, -4 },
{ -3676, 10, -3 },
{ -3056, 10, -3 },
{ -2436, 10, -3 },
{ -2913, 10, -3 },
{ -25363, 10, -4 },
{ -33281, 10, -4 },
{ -8396, 10, -4 },
{ -28789, 10, -4 },
{ -1436, 10, -3 },
{ -62742, 10, -4 },
{ -1125, 10, -4 },
{ -84, 10, -2 },
{ -37105, 10, -4 },
{ 27452, 10, -4 },
{ 4723, 10, -4 },
{ 14222, 10, -4 },
{ 30336, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
20,
21,
22,
36,
36,
37,
38,
39,
40
},
aid2 {
24,
42,
43,
3,
4,
28,
5,
29,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 129, 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 "2021.05.07"
},
value ival 10
},
{
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 6
},
{
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 '00000371F0783D204000000000000000000000000001800000003060
C1000000000060C10000001B04000800000F54A0D8023209800006028802A0D208724200402400
000888194008C808363280351C82710025C00108A987C8CCF0CF8000008000000000C000070000
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 "sodium;3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,1
7-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[
a]phenanthren-17-yl]-2-oxo-ethoxy]carbonylbenzenesulfonate"
},
{
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 "sodium;3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,
17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta
[a]phenanthren-17-yl]-2-oxoethoxy]-oxomethyl]benzenesulfonate"
},
{
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 "sodium;3-[2-[(8S,9R,10S,11S,13
S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-t
rimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2
-oxoethoxy]carbonylbenzenesulfonate"
},
{
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 "sodium;3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,1
7-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[
a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonate"
},
{
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 "sodium;3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-1
0,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-oct
ahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]carbonylbenzenesu
lfonate"
},
{
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 "sodium;3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,1
7-dihydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta
[a]phenanthren-17-yl]-2-keto-ethoxy]carbonylbesylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10
-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-1
7)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,3
8);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RPBJOYICBFNIMN-RDWMNNCQSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "598.16487621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H32FNaO9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "598.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC(=CC
=C5)S(=O)(=O)[O-])O)C)O)F)C.[Na+]"
},
{
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]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C
@@]2([C@]1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)[O-])O)C)O)F)C.[Na+]"
},
{
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 { 167, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "598.16487621"
}
},
count {
heavy-atom 41,
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 2,
tautomers -1
}
}
}