PC-Compounds ::= {
{
id {
id cid 441382
},
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,
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42,
43,
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45,
46,
47,
48,
49,
50,
51,
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56,
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80,
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84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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c,
c,
c,
c,
c,
h,
h,
h,
h,
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
}
},
bonds {
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1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
45,
46,
46,
47
},
aid2 {
15,
16,
22,
25,
15,
63,
19,
67,
26,
28,
21,
71,
28,
33,
27,
76,
27,
29,
80,
31,
82,
38,
41,
38,
30,
77,
78,
18,
20,
17,
24,
48,
19,
27,
49,
19,
50,
51,
52,
21,
53,
54,
23,
55,
23,
25,
56,
57,
58,
26,
59,
60,
32,
61,
34,
62,
29,
64,
30,
65,
31,
66,
33,
68,
36,
69,
35,
70,
37,
72,
73,
74,
75,
38,
79,
39,
81,
40,
83,
43,
84,
42,
44,
85,
45,
86,
87,
46,
91,
88,
89,
90,
47,
92,
47,
93,
94
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
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single,
single,
single,
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single,
single,
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single,
single,
single,
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double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 3,
bottom 18,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 24,
bottom 17,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 19,
bottom 27,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 18,
bottom 17,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 23,
bottom 20,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 25,
bottom 23,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 22,
bottom 32,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 5,
top 34,
bottom 24,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 5,
top 7,
bottom 29,
below 64,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 10,
top 30,
bottom 28,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 14,
top 31,
bottom 29,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 11,
top 30,
bottom 33,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 7,
top 31,
bottom 35,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 12,
top 42,
bottom 44,
below 85,
parity clockwise,
type tetrahedral
},
planar {
left 32,
ltop 25,
lbottom 69,
right 36,
rtop 38,
rbottom 79,
parity any,
type planar
},
planar {
left 34,
ltop 26,
lbottom 72,
right 37,
rtop 39,
rbottom 81,
parity any,
type planar
},
planar {
left 39,
ltop 37,
lbottom 83,
right 40,
rtop 43,
rbottom 84,
parity any,
type planar
},
planar {
left 43,
ltop 40,
lbottom 91,
right 46,
rtop 47,
rbottom 93,
parity any,
type planar
},
planar {
left 45,
ltop 42,
lbottom 92,
right 47,
rtop 46,
rbottom 94,
parity any,
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,
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55,
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61,
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70,
71,
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75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
{ 82331, 10, -4 },
{ 85994, 10, -4 },
{ 102331, 10, -4 },
{ 97331, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 82331, 10, -4 },
{ 67331, 10, -4 },
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{ 5135, 10, -3 },
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{ 4269, 10, -3 },
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{ 92331, 10, -4 },
{ 92331, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
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{ 5135, 10, -3 },
{ 5135, 10, -3 },
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{ 2, 10, 0 },
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{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 39399, 10, -4 }
},
y {
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{ -1961, 10, -3 },
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{ 1905, 10, -3 },
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{ 3905, 10, -3 },
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{ 3405, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
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{ -1961, 10, -3 },
{ -14935, 10, -4 },
{ -6965, 10, -4 },
{ -2498, 10, -3 },
{ 11503, 10, -4 },
{ 7086, 10, -4 },
{ 15425, 10, -4 },
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{ 25127, 10, -4 },
{ 18224, 10, -4 },
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{ -1201, 10, -4 },
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{ -1405, 10, -3 },
{ 308, 10, -3 },
{ -1975, 10, -3 },
{ -4215, 10, -3 },
{ -4405, 10, -3 },
{ -2827, 10, -3 },
{ -4215, 10, -3 },
{ 5215, 10, -3 },
{ -1975, 10, -3 },
{ 2095, 10, -3 },
{ 25, 10, -3 },
{ -15581, 10, -4 },
{ -1785, 10, -3 },
{ -26319, 10, -4 },
{ -423, 10, -2 },
{ -5405, 10, -3 },
{ -5405, 10, -3 },
{ 6025, 10, -3 },
{ -4715, 10, -3 },
{ -1715, 10, -3 },
{ -3785, 10, -3 },
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{ 48681, 10, -4 },
{ 595, 10, -3 },
{ 3715, 10, -3 },
{ 2215, 10, -3 },
{ 2095, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-up,
wedge-down,
crossed,
wedge-up,
crossed,
crossed,
wedge-up,
crossed,
crossed
},
aid1 {
15,
16,
17,
19,
21,
22,
25,
26,
28,
29,
30,
31,
32,
33,
34,
39,
41,
43,
45
},
aid2 {
3,
48,
27,
4,
6,
2,
2,
5,
5,
10,
14,
11,
36,
35,
37,
40,
44,
46,
47
}
}
}
}
}
},
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 { 122, 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 14
},
{
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 7
},
{
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 3
},
{
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 '00000371F07E3C000000000000000000000012000000000000002448
00000000000000000000001E00100800000D3CF18007020800400600880020D208000000002000
000808810000481B141600A10022500007F0000FA183C8ECECCE00000000000000000000000000
000000000000000000'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 "(1R,3S,5R,7R,12R,22R,24S,25R,26S)-22-[(3S,4S,5S,6R)-4-amin
o-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,3,26-trihydroxy-12-methyl-
10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-c
arboxylic 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 "(1R,3S,5R,7R,12R,22R,24S,25R,26S)-22-[[(3S,4S,5S,6R)-4-ami
no-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,1
1,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic
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 "(1R,3S,5R,7R,12R,22R
,24S,25R,26S)-22-[(3S,4S,5S,6
R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl
-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-p
entaene-25-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 "(1R,3S,5R,7R,12R,22R,24S,25R,26S)-22-[(3S,4S,5S,6R)-4-amin
o-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,
28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-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 "(1R,3S,5R,7R,12R,22R,24S,25R,26S)-22-[(3S,4S,5S,6R)-4-azan
yl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-12-methyl-1,3,26-tris(oxidanyl)-10-
oxidanylidene-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentae
ne-25-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 "(1R,3S,5R,7R,12R,22R,24S,25R,26S)-22-[(3S,4S,5S,6R)-4-amin
o-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,3,26-trihydroxy-10-keto-12
-methyl-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-
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/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(
39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-2
4-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-1
7,34H2,1-2H3,(H,40,41)/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33
-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NCXMLFZGDNKEPB-HRGPPOFJSA-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 "665.30474055"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H47NO13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "665.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)
O)C(=O)O)OC4C(C(C(C(O4)C)O)N)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@@H]1CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(
C[C@H](C[C@@H]3[C@H](O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4[C@H]([C@H]([C@@H]([C@H](O4
)C)O)N)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 { 231, 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 "665.30474055"
}
},
count {
heavy-atom 47,
atom-chiral 14,
atom-chiral-def 13,
atom-chiral-undef 1,
bond-chiral 5,
bond-chiral-def 0,
bond-chiral-undef 5,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}