PC-Compounds ::= {
{
id {
id cid 70355276
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35
},
aid2 {
18,
58,
26,
29,
31,
30,
31,
35,
32,
69,
33,
70,
34,
71,
36,
72,
36,
12,
15,
16,
22,
13,
17,
37,
14,
21,
38,
18,
19,
39,
20,
26,
40,
18,
41,
42,
20,
43,
44,
45,
24,
25,
46,
47,
48,
23,
49,
50,
51,
52,
53,
24,
54,
55,
28,
27,
56,
57,
29,
30,
59,
60,
30,
61,
62,
63,
32,
64,
33,
65,
34,
66,
35,
67,
36,
68
},
order {
single,
single,
double,
single,
single,
double,
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,
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 11,
above 12,
top 15,
bottom 16,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 17,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 21,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 19,
bottom 18,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 26,
bottom 20,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 14,
bottom 16,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 14,
top 25,
bottom 24,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 3,
top 5,
bottom 32,
below 64,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 6,
top 31,
bottom 33,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 7,
top 34,
bottom 32,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 8,
top 33,
bottom 35,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 5,
top 34,
bottom 36,
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
},
conformers {
{
x {
{ 106257, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 121789, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80009, 10, -4 },
{ 76902, 10, -4 },
{ 83581, 10, -4 },
{ 93366, 10, -4 },
{ 71962, 10, -4 },
{ 89794, 10, -4 },
{ 66962, 10, -4 },
{ 96472, 10, -4 },
{ 100441, 10, -4 },
{ 63914, 10, -4 },
{ 80192, 10, -4 },
{ 83116, 10, -4 },
{ 87089, 10, -4 },
{ 97281, 10, -4 },
{ 111003, 10, -4 },
{ 71962, 10, -4 },
{ 118373, 10, -4 },
{ 104465, 10, -4 },
{ 63301, 10, -4 },
{ 115082, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 73422, 10, -4 },
{ 89208, 10, -4 },
{ 101669, 10, -4 },
{ 77485, 10, -4 },
{ 87481, 10, -4 },
{ 95058, 10, -4 },
{ 67586, 10, -4 },
{ 60893, 10, -4 },
{ 100613, 10, -4 },
{ 102925, 10, -4 },
{ 58245, 10, -4 },
{ 60822, 10, -4 },
{ 76317, 10, -4 },
{ 74761, 10, -4 },
{ 77222, 10, -4 },
{ 85042, 10, -4 },
{ 89009, 10, -4 },
{ 89387, 10, -4 },
{ 81809, 10, -4 },
{ 108573, 10, -4 },
{ 116207, 10, -4 },
{ 108184, 10, -4 },
{ 122135, 10, -4 },
{ 123872, 10, -4 },
{ 102516, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 3732, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 12403, 10, -4 },
{ -11752, 10, -4 },
{ -21752, 10, -4 },
{ 54852, 10, -4 },
{ -21752, 10, -4 },
{ -41752, 10, -4 },
{ -51752, 10, -4 },
{ -41752, 10, -4 },
{ -11752, 10, -4 },
{ -26752, 10, -4 },
{ 9084, 10, -4 },
{ 1859, 10, -3 },
{ 26033, 10, -4 },
{ 2397, 10, -3 },
{ 3248, 10, -4 },
{ 7022, 10, -4 },
{ 18547, 10, -4 },
{ 14465, 10, -4 },
{ 31615, 10, -4 },
{ 9084, 10, -4 },
{ 35882, 10, -4 },
{ -421, 10, -4 },
{ 43689, 10, -4 },
{ 41541, 10, -4 },
{ 29133, 10, -4 },
{ -6752, 10, -4 },
{ 37096, 10, -4 },
{ 49672, 10, -4 },
{ -11752, 10, -4 },
{ 47434, 10, -4 },
{ -26752, 10, -4 },
{ -36752, 10, -4 },
{ -41752, 10, -4 },
{ -36752, 10, -4 },
{ -26752, 10, -4 },
{ -21752, 10, -4 },
{ 26344, 10, -4 },
{ 32403, 10, -4 },
{ 22154, 10, -4 },
{ 431, 10, -4 },
{ 127, 10, -3 },
{ 3746, 10, -4 },
{ 24715, 10, -4 },
{ 19816, 10, -4 },
{ 1908, 10, -3 },
{ 23486, 10, -4 },
{ 11595, 10, -4 },
{ 3711, 10, -4 },
{ 40722, 10, -4 },
{ 32892, 10, -4 },
{ -2347, 10, -4 },
{ -6314, 10, -4 },
{ 1505, 10, -4 },
{ 49447, 10, -4 },
{ 46938, 10, -4 },
{ 23429, 10, -4 },
{ 25762, 10, -4 },
{ 651, 10, -3 },
{ 32168, 10, -4 },
{ 3996, 10, -3 },
{ 55558, 10, -4 },
{ -5926, 10, -4 },
{ -12828, 10, -4 },
{ -20552, 10, -4 },
{ -42952, 10, -4 },
{ -44852, 10, -4 },
{ -33652, 10, -4 },
{ -20552, 10, -4 },
{ -38652, 10, -4 },
{ -54852, 10, -4 },
{ -47952, 10, -4 },
{ -8652, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
11,
12,
13,
14,
15,
18,
19,
31,
32,
33,
34,
35
},
aid2 {
22,
37,
38,
39,
26,
1,
46,
3,
6,
7,
8,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 947, 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 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 5
},
{
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 5
},
{
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 '00000371F0783C000000000000000000000000000001800000003460
81000000000060C00000001A00000800000F14B080030208000006008802A0D208020000002000
0000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000
300001000008000000'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 "(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14
S,17S)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1
H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]tetrahydropyran-2-carboxylic
acid"
},
{
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 "(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14
S,17S)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1
H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxanecarboxylic acid"
},
{
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 "(2S,3S,4S,5R)-3,4,5-trihydroxy
-6-[2-[(8S,9S,10R,11R,13S,14S,17S
)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1<
I>H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14
S,17S)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1
H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R)-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-13-methyl-
11-oxidanyl-3-oxidanylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cycl
openta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-3,4,5-tris(oxidanyl)oxane-
2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14
S,17S)-11-hydroxy-3-keto-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-
1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]tetrahydropyran-2-carboxylic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H36O10/c1-26-9-17(28)19-13-5-3-12(27)8-11(13)2
-4-14(19)15(26)6-7-16(26)18(29)10-35-25-22(32)20(30)21(31)23(36-25)24(33)34/h8
,13-17,19-23,25,28,30-32H,2-7,9-10H2,1H3,(H,33,34)/t13-,14-,15-,16+,17+,19+,20
-,21-,22+,23-,25?,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HGQBJJOLCLRWOT-RQLGLFRBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "508.23084734"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H36O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CC(C3C(C1CCC2C(=O)COC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=CC(
=O)CCC35)O"
},
{
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@]12C[C@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC4[C@@H](
[C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35)O"
},
{
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 { 171, 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 "508.23084734"
}
},
count {
heavy-atom 36,
atom-chiral 12,
atom-chiral-def 11,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}