PC-Compounds ::= {
{
id {
id cid 70676193
},
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,
74,
75,
76
},
element {
s,
s,
na,
na,
o,
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,
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,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value 1
},
{
aid 4,
value 1
},
{
aid 9,
value -1
},
{
aid 12,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
5,
6,
7,
7,
8,
15,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36,
38,
38,
38
},
aid2 {
5,
9,
10,
11,
6,
12,
13,
14,
33,
34,
37,
38,
37,
16,
17,
24,
39,
20,
22,
29,
18,
25,
40,
19,
23,
41,
21,
28,
32,
26,
31,
42,
27,
30,
43,
23,
44,
45,
46,
47,
26,
48,
49,
27,
50,
51,
52,
53,
54,
55,
33,
56,
57,
58,
59,
60,
34,
61,
62,
35,
36,
63,
64,
65,
66,
34,
67,
68,
37,
69,
70,
71,
72,
73,
74,
75,
76
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 16,
top 24,
bottom 17,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 20,
bottom 22,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 18,
bottom 25,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 19,
bottom 23,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 28,
bottom 21,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 16,
top 31,
bottom 26,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 27,
bottom 30,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 20,
top 35,
bottom 36,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 28,
bottom 34,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 6,
top 30,
bottom 33,
below 68,
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,
74,
75,
76
},
conformers {
{
x {
{ 37319, 10, -4 },
{ 45837, 10, -4 },
{ 37119, 10, -4 },
{ 2, 10, 0 },
{ 46037, 10, -4 },
{ 45876, 10, -4 },
{ 135052, 10, -4 },
{ 118589, 10, -4 },
{ 28602, 10, -4 },
{ 3242, 10, -3 },
{ 42219, 10, -4 },
{ 45799, 10, -4 },
{ 35837, 10, -4 },
{ 55837, 10, -4 },
{ 99806, 10, -4 },
{ 99806, 10, -4 },
{ 91146, 10, -4 },
{ 82486, 10, -4 },
{ 73386, 10, -4 },
{ 109269, 10, -4 },
{ 73306, 10, -4 },
{ 91146, 10, -4 },
{ 82486, 10, -4 },
{ 109269, 10, -4 },
{ 91307, 10, -4 },
{ 115105, 10, -4 },
{ 82326, 10, -4 },
{ 64118, 10, -4 },
{ 99806, 10, -4 },
{ 63951, 10, -4 },
{ 112375, 10, -4 },
{ 73463, 10, -4 },
{ 54639, 10, -4 },
{ 54555, 10, -4 },
{ 12216, 10, -3 },
{ 105697, 10, -4 },
{ 125267, 10, -4 },
{ 138159, 10, -4 },
{ 100706, 10, -4 },
{ 9854, 10, -3 },
{ 89847, 10, -4 },
{ 117666, 10, -4 },
{ 73338, 10, -4 },
{ 95132, 10, -4 },
{ 87161, 10, -4 },
{ 80365, 10, -4 },
{ 7638, 10, -3 },
{ 106758, 10, -4 },
{ 114642, 10, -4 },
{ 93487, 10, -4 },
{ 97398, 10, -4 },
{ 119713, 10, -4 },
{ 119713, 10, -4 },
{ 78353, 10, -4 },
{ 86336, 10, -4 },
{ 682, 10, -2 },
{ 60218, 10, -4 },
{ 106006, 10, -4 },
{ 99806, 10, -4 },
{ 93606, 10, -4 },
{ 59978, 10, -4 },
{ 67961, 10, -4 },
{ 114301, 10, -4 },
{ 79663, 10, -4 },
{ 73511, 10, -4 },
{ 67263, 10, -4 },
{ 54722, 10, -4 },
{ 49204, 10, -4 },
{ 122366, 10, -4 },
{ 128298, 10, -4 },
{ 110311, 10, -4 },
{ 101556, 10, -4 },
{ 101082, 10, -4 },
{ 144052, 10, -4 },
{ 140085, 10, -4 },
{ 132265, 10, -4 }
},
y {
{ -4606, 10, -4 },
{ -30622, 10, -4 },
{ -45588, 10, -4 },
{ -4405, 10, -4 },
{ 294, 10, -4 },
{ -20622, 10, -4 },
{ 36083, 10, -4 },
{ 41464, 10, -4 },
{ -9505, 10, -4 },
{ 4112, 10, -4 },
{ -13323, 10, -4 },
{ -40622, 10, -4 },
{ -30584, 10, -4 },
{ -30661, 10, -4 },
{ -99, 10, -4 },
{ 9901, 10, -4 },
{ -5099, 10, -4 },
{ -99, 10, -4 },
{ -5167, 10, -4 },
{ 12948, 10, -4 },
{ -15583, 10, -4 },
{ 14901, 10, -4 },
{ 9901, 10, -4 },
{ -3146, 10, -4 },
{ -15514, 10, -4 },
{ 4901, 10, -4 },
{ -20791, 10, -4 },
{ 474, 10, -4 },
{ 19901, 10, -4 },
{ -2108, 10, -3 },
{ 22454, 10, -4 },
{ 4832, 10, -4 },
{ -4806, 10, -4 },
{ -15656, 10, -4 },
{ 24516, 10, -4 },
{ 29897, 10, -4 },
{ 34021, 10, -4 },
{ 45588, 10, -4 },
{ -8551, 10, -4 },
{ -9292, 10, -4 },
{ 4151, 10, -4 },
{ 14267, 10, -4 },
{ -24083, 10, -4 },
{ 19651, 10, -4 },
{ 19651, 10, -4 },
{ 15727, 10, -4 },
{ 8825, 10, -4 },
{ -8815, 10, -4 },
{ -6238, 10, -4 },
{ -21318, 10, -4 },
{ -14359, 10, -4 },
{ 754, 10, -4 },
{ 9048, 10, -4 },
{ -25551, 10, -4 },
{ -2552, 10, -3 },
{ 514, 10, -3 },
{ 5294, 10, -4 },
{ 19901, 10, -4 },
{ 26101, 10, -4 },
{ 19901, 10, -4 },
{ -2584, 10, -3 },
{ -25809, 10, -4 },
{ 28347, 10, -4 },
{ 4785, 10, -4 },
{ 11032, 10, -4 },
{ 488, 10, -3 },
{ 1394, 10, -4 },
{ -12524, 10, -4 },
{ 18319, 10, -4 },
{ 23642, 10, -4 },
{ 34037, 10, -4 },
{ 34511, 10, -4 },
{ 25756, 10, -4 },
{ 43662, 10, -4 },
{ 51482, 10, -4 },
{ 47515, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
15,
16,
17,
18,
19,
20,
21,
31,
33,
34
},
aid2 {
39,
29,
40,
41,
32,
42,
43,
36,
5,
6
}
}
}
}
}
},
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 { 102, 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 0
},
{
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 '00000371F0783C306000000000000000000000000001800000003060
C0000000000060C00000001A00000000000F14A080020208000004000800009008300000000000
0000000100000001001200000000000004000000000188C8F08F8000000000000000C000060000
208001000008000000'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 "disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-3-meth
oxy-1-methyl-3-oxo-propyl]-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12
,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-meth
oxy-4-oxobutan-2-yl]-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15
,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-methoxy-4-ox
obutan-2-yl]-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-t
etradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-meth
oxy-4-oxobutan-2-yl]-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15
,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-meth
oxy-4-oxidanylidene-butan-2-yl]-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,
11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-3-keto
-3-methoxy-1-methyl-propyl]-10,13-dimethyl-2-sulfato-2,3,4,5,6,7,8,9,11,12,14,
15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H40O10S2.2Na/c1-14(11-22(25)32-4)17-7-8-18-16-
6-5-15-12-20(33-35(26,27)28)21(34-36(29,30)31)13-24(15,3)19(16)9-10-23(17,18)2
;;/h14-21H,5-13H2,1-4H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/t14-,15+,16+,17-
,18+,19+,20+,21+,23-,24+;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MTAOXBNZWWIQCB-WNJXTYPUSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "596.17017832"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H38Na2O10S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "596.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CC(=O)OC)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)OS(=O)(=O)[O-])O
S(=O)(=O)[O-])C)C.[Na+].[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](CC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@
H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C.[Na+].[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 { 176, 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 "596.17017832"
}
},
count {
heavy-atom 38,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}