PC-Compounds ::= {
{
id {
id cid 71315585
},
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,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
36,
36,
36
},
aid2 {
10,
24,
13,
52,
21,
65,
25,
33,
23,
28,
32,
22,
63,
64,
27,
32,
66,
11,
13,
37,
12,
38,
39,
15,
16,
40,
14,
41,
17,
18,
42,
19,
43,
44,
45,
46,
47,
20,
48,
49,
50,
51,
22,
23,
21,
26,
25,
53,
28,
27,
54,
55,
56,
30,
57,
58,
59,
60,
29,
29,
61,
31,
62,
35,
67,
34,
68,
69,
70,
35,
36,
71,
72,
73,
74
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 13,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 15,
bottom 16,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 10,
bottom 14,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 18,
bottom 17,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 20,
bottom 25,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 21,
bottom 30,
below 57,
parity clockwise,
type tetrahedral
},
planar {
left 17,
ltop 14,
lbottom 48,
right 20,
rtop 26,
rbottom 21,
parity opposite,
type planar
},
planar {
left 30,
ltop 25,
lbottom 62,
right 31,
rtop 35,
rbottom 67,
parity same,
type planar
},
planar {
left 34,
ltop 32,
lbottom 36,
right 35,
rtop 71,
rbottom 31,
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 {
{ 63512, 10, -4 },
{ 62856, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 66101, 10, -4 },
{ 7576, 10, -3 },
{ 8442, 10, -3 },
{ 5903, 10, -3 },
{ 4903, 10, -3 },
{ 94651, 10, -4 },
{ 82526, 10, -4 },
{ 4403, 10, -3 },
{ 4403, 10, -3 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 53853, 10, -4 },
{ 4269, 10, -3 },
{ 26958, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 60112, 10, -4 },
{ 80144, 10, -4 },
{ 7266, 10, -3 },
{ 89033, 10, -4 },
{ 6511, 10, -3 },
{ 5213, 10, -3 },
{ 95875, 10, -4 },
{ 100821, 10, -4 },
{ 76438, 10, -4 },
{ 81352, 10, -4 },
{ 88614, 10, -4 },
{ 4713, 10, -3 },
{ 3866, 10, -3 },
{ 4093, 10, -3 },
{ 49399, 10, -4 },
{ 69003, 10, -4 },
{ 3403, 10, -3 },
{ 52249, 10, -4 },
{ 47864, 10, -4 },
{ 55458, 10, -4 },
{ 4269, 10, -3 },
{ 22574, 10, -4 },
{ 22574, 10, -4 },
{ 31343, 10, -4 },
{ 94651, 10, -4 },
{ 3732, 10, -3 },
{ 117341, 10, -4 },
{ 111972, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 4515, 10, -3 },
{ 5135, 10, -3 },
{ 5755, 10, -3 },
{ 6001, 10, -3 },
{ 74871, 10, -4 },
{ 68671, 10, -4 },
{ 62471, 10, -4 }
},
y {
{ -31401, 10, -4 },
{ -5432, 10, -4 },
{ 8989, 10, -4 },
{ 3989, 10, -4 },
{ -11011, 10, -4 },
{ 8989, 10, -4 },
{ 23989, 10, -4 },
{ -11011, 10, -4 },
{ 8989, 10, -4 },
{ -21742, 10, -4 },
{ -19154, 10, -4 },
{ -24154, 10, -4 },
{ -14671, 10, -4 },
{ -14671, 10, -4 },
{ -21011, 10, -4 },
{ -33973, 10, -4 },
{ -6011, 10, -4 },
{ -23331, 10, -4 },
{ -11011, 10, -4 },
{ -6011, 10, -4 },
{ 3989, 10, -4 },
{ -6011, 10, -4 },
{ -6011, 10, -4 },
{ -33989, 10, -4 },
{ 8989, 10, -4 },
{ -13082, 10, -4 },
{ 3989, 10, -4 },
{ 3989, 10, -4 },
{ 8989, 10, -4 },
{ 18989, 10, -4 },
{ 23989, 10, -4 },
{ 18989, 10, -4 },
{ -6011, 10, -4 },
{ 23989, 10, -4 },
{ 18989, 10, -4 },
{ 33989, 10, -4 },
{ -23347, 10, -4 },
{ -1477, 10, -3 },
{ -13784, 10, -4 },
{ -28296, 10, -4 },
{ -13461, 10, -4 },
{ -2004, 10, -3 },
{ -27089, 10, -4 },
{ -20396, 10, -4 },
{ -32798, 10, -4 },
{ -4006, 10, -3 },
{ -35147, 10, -4 },
{ -641, 10, -4 },
{ -20231, 10, -4 },
{ -287, 10, -2 },
{ -26431, 10, -4 },
{ -4623, 10, -4 },
{ 10189, 10, -4 },
{ -28001, 10, -4 },
{ -35594, 10, -4 },
{ -39978, 10, -4 },
{ 2789, 10, -4 },
{ -8698, 10, -4 },
{ -17466, 10, -4 },
{ -17466, 10, -4 },
{ 15189, 10, -4 },
{ 22089, 10, -4 },
{ -7911, 10, -4 },
{ -17211, 10, -4 },
{ 5889, 10, -4 },
{ 5889, 10, -4 },
{ 30189, 10, -4 },
{ -6011, 10, -4 },
{ -12211, 10, -4 },
{ -6011, 10, -4 },
{ 12789, 10, -4 },
{ 33989, 10, -4 },
{ 40189, 10, -4 },
{ 33989, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
10,
12,
13,
14,
21,
25
},
aid2 {
1,
16,
2,
18,
3,
4
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 102, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B38000000000000000000000000000000000000002000
00000000000000000000001E00100800000D1CA18002020002C006008802A55250008000002002
0008080180004809141200A12004500004C4008BB1C398C8E08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-amino-9,13-dihydroxy-
8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,
18-pentaene-3,20,22-trione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-amino-9,13-dihydroxy-
8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,
18-pentaene-3,20,22-trione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E,6Z,8R,9S,10E,12S
,13R,14R,16R)-19-amino-9,13-dihydroxy-8,14-dimethoxy-
4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,2
0,22-trione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-amino-9,13-dihydroxy-
8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,
18-pentaene-3,20,22-trione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-azanyl-8,14-dimethoxy
-4,10,12,16-tetramethyl-9,13-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),4,
6,10,18-pentaene-3,20,22-trione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-amino-9,13-dihydroxy-
8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,
18-pentaene-3,20,22-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C27H38N2O7/c1-14-10-18-23(28)20(30)13-19(26(18)33
)29-27(34)15(2)8-7-9-21(35-5)24(31)16(3)12-17(4)25(32)22(11-14)36-6/h7-9,12-14
,17,21-22,24-25,31-32H,10-11,28H2,1-6H3,(H,29,34)/b9-7-,15-8+,16-12+/t14-,17+,
21-,22-,24+,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FQHAJOLMHIBHDX-MLYHDKONSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "502.26790156"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H38N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "502.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)N)C)O
C)O)C)C)O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1C[C@H]([C@@H]([C@H](/C=C(/[C@@H]([C@@H](/C=C\C=C(\C
(=O)NC2=CC(=O)C(=C(C1)C2=O)N)/C)OC)O)\C)C)O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 148, 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 "502.26790156"
}
},
count {
heavy-atom 36,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}