PC-Compounds ::= {
{
id {
id cid 6438478
},
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
},
element {
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
38
},
aid2 {
11,
15,
13,
17,
14,
24,
20,
26,
24,
26,
32,
36,
31,
70,
37,
74,
11,
12,
14,
18,
13,
15,
17,
19,
20,
16,
39,
16,
40,
41,
42,
43,
44,
21,
45,
46,
47,
48,
22,
49,
50,
51,
52,
23,
53,
23,
54,
55,
25,
27,
56,
57,
58,
28,
29,
59,
30,
60,
34,
61,
31,
33,
32,
62,
35,
37,
36,
63,
64,
35,
65,
66,
67,
68,
38,
69,
71,
72,
73
},
order {
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 14,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 13,
bottom 10,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 19,
bottom 17,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 10,
bottom 16,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 12,
bottom 21,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 30,
bottom 32,
below 62,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 7,
top 35,
bottom 31,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 9,
top 38,
bottom 32,
below 69,
parity counterclockwise,
type tetrahedral
},
planar {
left 27,
ltop 24,
lbottom 59,
right 29,
rtop 61,
rbottom 34,
parity opposite,
type planar
},
planar {
left 28,
ltop 26,
lbottom 60,
right 30,
rtop 31,
rbottom 33,
parity any,
type planar
},
planar {
left 34,
ltop 29,
lbottom 65,
right 35,
rtop 66,
rbottom 32,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 875, 10, -3 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 875, 10, -3 },
{ 58333, 10, -4 },
{ 2625, 10, -3 },
{ 11667, 10, -4 },
{ 21, 10, -1 },
{ 35, 10, -1 },
{ 7, 10, -1 },
{ 15, 10, -1 },
{ 175, 10, -2 },
{ 65, 10, -1 },
{ 525, 10, -2 },
{ 2625, 10, -3 },
{ 49, 10, -1 },
{ 21, 10, -1 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 11667, 10, -4 },
{ 35, 10, -1 },
{ 55, 10, -1 },
{ 4375, 10, -3 },
{ 4375, 10, -3 },
{ 35, 10, -1 },
{ 11667, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 49, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 7, 10, -1 },
{ 49, 10, -1 },
{ 58333, 10, -4 },
{ 7, 10, -1 },
{ 175, 10, -2 },
{ 11667, 10, -4 },
{ 6125, 10, -3 },
{ 63, 10, -1 },
{ 30007, 10, -4 },
{ 40543, 10, -4 },
{ 34863, 10, -4 },
{ 39995, 10, -4 },
{ 45, 10, -1 },
{ -10312, 10, -4 },
{ 3469, 10, -4 },
{ 20312, 10, -4 },
{ 4995, 10, -3 },
{ 24191, 10, -4 },
{ -2879, 10, -4 },
{ 26703, 10, -4 },
{ 48118, 10, -4 },
{ 66893, 10, -4 },
{ 65785, 10, -4 },
{ 20445, 10, -4 },
{ 30006, 10, -4 },
{ 49555, 10, -4 },
{ 6125, 10, -3 },
{ 49344, 10, -4 },
{ 58333, 10, -4 },
{ 20323, 10, -4 },
{ -7924, 10, -4 },
{ 14276, 10, -4 },
{ 63, 10, -1 },
{ 63, 10, -1 },
{ -5, 10, -1 },
{ 22287, 10, -4 },
{ 58333, 10, -4 },
{ 21, 10, -1 },
{ -3106, 10, -4 },
{ 7358, 10, -4 },
{ 2644, 10, -3 },
{ 525, 10, -2 }
},
y {
{ -2435, 10, -2 },
{ -218, 10, -1 },
{ -1615, 10, -2 },
{ -1435, 10, -2 },
{ -158, 10, -1 },
{ -1415, 10, -2 },
{ -635, 10, -2 },
{ -815, 10, -2 },
{ 0, 10, 0 },
{ -2035, 10, -2 },
{ -2215, 10, -2 },
{ -1835, 10, -2 },
{ -218, 10, -1 },
{ -1815, 10, -2 },
{ -2415, 10, -2 },
{ -2, 10, 1 },
{ -2015, 10, -2 },
{ -2235, 10, -2 },
{ -198, 10, -1 },
{ -1635, 10, -2 },
{ -22, 10, 0 },
{ -2215, 10, -2 },
{ -238, 10, -1 },
{ -138, 10, -1 },
{ -2635, 10, -2 },
{ -1235, 10, -2 },
{ -1215, 10, -2 },
{ -98, 10, -1 },
{ -1, 10, 1 },
{ -78, 10, -1 },
{ -615, 10, -2 },
{ -415, 10, -2 },
{ -1035, 10, -2 },
{ -8, 10, 0 },
{ -58, 10, -1 },
{ -835, 10, -2 },
{ -235, 10, -2 },
{ -435, 10, -2 },
{ -24, 10, 0 },
{ -2035, 10, -2 },
{ -256423, 10, -4 },
{ -235799, 10, -4 },
{ -193922, 10, -4 },
{ -212479, 10, -4 },
{ -2235, 10, -2 },
{ -221969, 10, -4 },
{ -238812, 10, -4 },
{ -225031, 10, -4 },
{ -194351, 10, -4 },
{ -208953, 10, -4 },
{ -158478, 10, -4 },
{ -160227, 10, -4 },
{ -211955, 10, -4 },
{ -231266, 10, -4 },
{ -210523, 10, -4 },
{ -258505, 10, -4 },
{ -278055, 10, -4 },
{ -268495, 10, -4 },
{ -14, 10, 0 },
{ -103572, 10, -4 },
{ -118, 10, -1 },
{ -56874, 10, -4 },
{ -107251, 10, -4 },
{ -11706, 10, -3 },
{ -1035, 10, -2 },
{ -835, 10, -2 },
{ -73867, 10, -4 },
{ -8526, 10, -3 },
{ -38, 10, -1 },
{ -1015, 10, -2 },
{ -39191, 10, -4 },
{ -58273, 10, -4 },
{ -47809, 10, -4 },
{ -215, 10, -2 }
},
style {
annotation {
crossed,
wavy
},
aid1 {
28,
31
},
aid2 {
30,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 115, 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 9
},
{
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 1
},
{
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 '00000371F0783C000000000000000000000012000001800000002448
80000000000000800000001A00000800000E54A08002020800000600880220D208000000002000
0008080000004809140200210002500005C0000BB183C0E0FC0F80000000000000000000000000
00000084000C200000'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 "(6R,11R,13R,14S,15S,16R,19E,21E,23R)-27-hydroxy-23-[(1S)-1
-hydroxyethyl]-9,15-dimethyl-spiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16
.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione"
},
{
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 "(6R,11R,13R,14S,15S,16R,19E,21E,23R)-27-hydroxy-23-[(1S)-1
-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.
06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione"
},
{
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 "(6R,11R,13R,14S,15S,16<
I>R,19E,21E,23R)-27-hydroxy-23-[(1S)-1-hydroxy
ethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-ox
irane]-3,18-dione"
},
{
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 "(6R,11R,13R,14S,15S,16R,19E,21E,23R)-27-hydroxy-23-[(1S)-1
-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.
06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione"
},
{
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 "(6R,11R,13R,14S,15S,16R,19E,21E,23R)-9,15-dimethyl-27-oxid
anyl-23-[(1S)-1-oxidanylethyl]spiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,1
6.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione"
},
{
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 "(6R,11R,13R,14S,15S,16R,19E,21E,23R)-27-hydroxy-23-[(1S)-1
-hydroxyethyl]-9,15-dimethyl-spiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16
.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-
28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20
,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13
?/t18-,20+,21+,22+,25?,26+,27+,28+,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MUACSCLQRGEGOE-RXLTUBJDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "528.23593272"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H36O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4O)(C=CC=CC(=O)OC5C3(C6(CO6
)C(C5)O2)C)C(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C[C@@H]2[C@@]3(CC1)COC(=O)C=C4CCO[C@](C4O)(/C=C/C=C/C(
=O)O[C@H]5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@H](C)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 { 124, 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 "528.23593272"
}
},
count {
heavy-atom 38,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 2,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}