PC-Compounds ::= {
{
id {
id cid 70538558
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
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20,
21,
22,
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73,
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81,
82,
83,
84,
85,
86
},
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,
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c,
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h,
h,
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h,
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h,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
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27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
36,
36,
37,
37,
38,
38,
38,
39,
40,
40
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aid2 {
11,
68,
17,
69,
27,
34,
32,
35,
34,
38,
35,
36,
81,
37,
84,
39,
85,
40,
86,
12,
14,
21,
13,
20,
41,
15,
18,
42,
17,
19,
26,
16,
24,
28,
22,
25,
43,
18,
44,
45,
46,
23,
30,
47,
22,
48,
49,
23,
50,
51,
52,
53,
54,
55,
29,
56,
57,
27,
58,
59,
60,
61,
62,
29,
31,
63,
64,
65,
66,
67,
32,
33,
70,
71,
72,
73,
74,
35,
75,
36,
76,
37,
77,
39,
78,
39,
40,
79,
80,
82,
83
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 12,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 20,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 18,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 19,
bottom 17,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 24,
bottom 16,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 25,
bottom 22,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 14,
bottom 18,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 14,
top 30,
bottom 23,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 29,
bottom 25,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 36,
bottom 5,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 7,
top 34,
bottom 37,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 8,
top 39,
bottom 36,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 5,
top 39,
bottom 40,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 9,
top 37,
bottom 38,
below 80,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
conformers {
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},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
19,
27,
34,
36,
37,
38,
39
},
aid2 {
1,
41,
42,
26,
28,
43,
2,
30,
3,
3,
7,
8,
40,
9
}
}
}
}
}
},
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 { 105, 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 6
},
{
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 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 "2021.05.07"
},
value binary '00000371F0783C000000000000000000000000000001820000003460
C1000000000060C00000001A00000800000F54B08003020800000600880220D208000000002000
000008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C000061000
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 "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3,10,
13-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydrop
yran-2-yl]oxy-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenant
hren-17-yl]-2H-furan-5-one"
},
{
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 "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3,10,
13-trimethyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]
oxy]-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-y
l]-2H-furan-5-one"
},
{
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 "3-[(3S,5R,8R,9S,10S,12<
I>R,13S,14S,17R)-12,14-dihydroxy-3,10,13-trimethyl-3-
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro
xymethyl)oxan-2-yl]oxy-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cycl
openta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
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 "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3,10,
13-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]o
xy-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]
-2H-furan-5-one"
},
{
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 "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2S,3R,4S,5S,6R)-6
-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,10,13-trimethyl-12,14-bis
(oxidanyl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthre
n-17-yl]-2H-furan-5-one"
},
{
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 "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3,10,
13-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2
-yl]oxy-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1
7-yl]-2H-furan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H46O10/c1-27(40-26-25(36)24(35)23(34)20(13-31)
39-26)8-9-28(2)16(12-27)4-5-18-19(28)11-21(32)29(3)17(6-7-30(18,29)37)15-10-22
(33)38-14-15/h10,16-21,23-26,31-32,34-37H,4-9,11-14H2,1-3H3/t16-,17-,18-,19+,2
0-,21-,23-,24+,25-,26+,27+,28+,29+,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DQYYUAFTHCCNOS-ULNHMHGPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -3, 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 "566.30909766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H46O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "566.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CCC2(C(C1)CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)C)OC6C
(C(C(C(O6)CO)O)O)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@@]1(CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@
@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)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 { 166, 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 "566.30909766"
}
},
count {
heavy-atom 40,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}