PC-Compounds ::= {
{
id {
id cid 69807523
},
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
36,
37,
37,
38,
38
},
aid2 {
15,
21,
18,
26,
21,
25,
17,
55,
23,
63,
24,
64,
26,
33,
36,
16,
27,
49,
19,
52,
53,
22,
32,
61,
29,
74,
75,
35,
78,
79,
36,
81,
82,
16,
17,
39,
20,
40,
18,
41,
19,
42,
20,
43,
44,
45,
23,
46,
23,
24,
47,
48,
25,
28,
50,
51,
29,
54,
31,
56,
57,
58,
59,
60,
30,
62,
34,
65,
66,
67,
68,
69,
70,
71,
72,
34,
35,
73,
76,
77,
37,
38,
80,
83,
84
},
order {
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,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 16,
bottom 17,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 15,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 18,
bottom 15,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 17,
bottom 19,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 10,
top 20,
bottom 18,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 3,
bottom 23,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 11,
top 24,
bottom 23,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 21,
bottom 22,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 25,
bottom 22,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 7,
bottom 29,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 12,
top 26,
bottom 30,
below 62,
parity any,
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
},
conformers {
{
x {
{ 10024, 10, -3 },
{ 8292, 10, -3 },
{ 8292, 10, -3 },
{ 8292, 10, -3 },
{ 10024, 10, -3 },
{ 64259, 10, -4 },
{ 8292, 10, -3 },
{ 1403, 10, -3 },
{ 11756, 10, -3 },
{ 105241, 10, -4 },
{ 8292, 10, -3 },
{ 6292, 10, -3 },
{ 7792, 10, -3 },
{ 5369, 10, -4 },
{ 10024, 10, -3 },
{ 1089, 10, -2 },
{ 9158, 10, -3 },
{ 9158, 10, -3 },
{ 10024, 10, -3 },
{ 1089, 10, -2 },
{ 9158, 10, -3 },
{ 8292, 10, -3 },
{ 9158, 10, -3 },
{ 74259, 10, -4 },
{ 74259, 10, -4 },
{ 7792, 10, -3 },
{ 126221, 10, -4 },
{ 69259, 10, -4 },
{ 6792, 10, -3 },
{ 6292, 10, -3 },
{ 134881, 10, -4 },
{ 9158, 10, -3 },
{ 7792, 10, -3 },
{ 6792, 10, -3 },
{ 8292, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 105609, 10, -4 },
{ 11427, 10, -3 },
{ 9158, 10, -3 },
{ 9158, 10, -3 },
{ 95856, 10, -4 },
{ 111021, 10, -4 },
{ 115006, 10, -4 },
{ 9158, 10, -3 },
{ 7755, 10, -3 },
{ 9158, 10, -3 },
{ 11756, 10, -3 },
{ 68153, 10, -4 },
{ 72139, 10, -4 },
{ 11144, 10, -3 },
{ 102141, 10, -4 },
{ 7482, 10, -3 },
{ 7755, 10, -3 },
{ 122235, 10, -4 },
{ 130206, 10, -4 },
{ 74629, 10, -4 },
{ 66159, 10, -4 },
{ 6389, 10, -3 },
{ 7755, 10, -3 },
{ 6172, 10, -3 },
{ 105609, 10, -4 },
{ 61159, 10, -4 },
{ 5817, 10, -3 },
{ 5817, 10, -3 },
{ 137981, 10, -4 },
{ 14025, 10, -3 },
{ 131781, 10, -4 },
{ 9468, 10, -3 },
{ 96949, 10, -4 },
{ 8848, 10, -3 },
{ 64821, 10, -4 },
{ 5672, 10, -3 },
{ 6602, 10, -3 },
{ 87669, 10, -4 },
{ 87669, 10, -4 },
{ 8102, 10, -3 },
{ 7172, 10, -3 },
{ 2269, 10, -3 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 3672, 10, -3 }
},
y {
{ 78671, 10, -4 },
{ 48671, 10, -4 },
{ 78671, 10, -4 },
{ 68671, 10, -4 },
{ 98671, 10, -4 },
{ 93671, 10, -4 },
{ 3135, 10, -3 },
{ 4892, 10, -3 },
{ 68671, 10, -4 },
{ 40011, 10, -4 },
{ 108671, 10, -4 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 6392, 10, -3 },
{ 68671, 10, -4 },
{ 63671, 10, -4 },
{ 63671, 10, -4 },
{ 53671, 10, -4 },
{ 48671, 10, -4 },
{ 53671, 10, -4 },
{ 83671, 10, -4 },
{ 98671, 10, -4 },
{ 93671, 10, -4 },
{ 93671, 10, -4 },
{ 83671, 10, -4 },
{ 4001, 10, -3 },
{ 63671, 10, -4 },
{ 102331, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 68671, 10, -4 },
{ 113671, 10, -4 },
{ 2269, 10, -3 },
{ 22689, 10, -4 },
{ 1403, 10, -3 },
{ 5892, 10, -3 },
{ 6392, 10, -3 },
{ 5892, 10, -3 },
{ 71771, 10, -4 },
{ 60571, 10, -4 },
{ 69871, 10, -4 },
{ 47471, 10, -4 },
{ 44286, 10, -4 },
{ 47844, 10, -4 },
{ 54747, 10, -4 },
{ 77471, 10, -4 },
{ 101771, 10, -4 },
{ 99871, 10, -4 },
{ 74871, 10, -4 },
{ 84747, 10, -4 },
{ 77844, 10, -4 },
{ 4001, 10, -3 },
{ 34641, 10, -4 },
{ 45379, 10, -4 },
{ 65571, 10, -4 },
{ 58921, 10, -4 },
{ 58921, 10, -4 },
{ 105431, 10, -4 },
{ 1077, 10, -2 },
{ 99231, 10, -4 },
{ 111771, 10, -4 },
{ 4001, 10, -3 },
{ 95571, 10, -4 },
{ 88301, 10, -4 },
{ 35335, 10, -4 },
{ 27364, 10, -4 },
{ 63301, 10, -4 },
{ 71771, 10, -4 },
{ 7404, 10, -3 },
{ 108301, 10, -4 },
{ 116771, 10, -4 },
{ 11904, 10, -3 },
{ 1732, 10, -3 },
{ 48671, 10, -4 },
{ 54041, 10, -4 },
{ 10044, 10, -4 },
{ 18015, 10, -4 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 7012, 10, -3 },
{ 6082, 10, -3 },
{ 7012, 10, -3 },
{ 5272, 10, -3 },
{ 6202, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wavy,
wavy
},
aid1 {
15,
16,
17,
18,
19,
21,
22,
23,
24,
26,
29
},
aid2 {
1,
9,
4,
2,
10,
1,
11,
5,
6,
2,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 731, 10, 0 }
},
{
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 13
},
{
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 9
},
{
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 9
},
{
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 '00000371F07BBC000000000000000000000000000000000000003440
80000000000000000000001E00100800000C7CF18007020802C006008800215210008008002020
0008088008004813100200C1002740000790009F0083F0700F0C00000000000000000080001408
00A000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexox
y]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;prop-2-enamide"
},
{
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 "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]
oxy-5-methyl-4-(methylamino)oxane-3,5-diol;2-propenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2<
I>S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4
-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-me
thyl-4-(methylamino)oxane-3,5-diol;prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]
oxy-5-methyl-4-(methylamino)oxane-3,5-diol;prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[6-(aminomethyl)-3-az
anyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-azanyl-6-(ethylamino)-2-oxidanyl-cyclohe
xyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "acrylamide;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3
-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy
-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H41N5O7.C3H5NO/c1-4-26-13-7-12(24)16(32-19-11(
23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;1-2-3(4)5
/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;2H,1H2,(H2,4,5)/t11?,12-,13+,14-,15+,16+,
17-,18+,19?,20+,21-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XYJJLFIWKISCIW-YOCZUHLISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "546.33771245"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H46N6O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "546.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N
.C=CC(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H](
[C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.C=CC(=O)N"
},
{
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 { 243, 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 "546.33771245"
}
},
count {
heavy-atom 38,
atom-chiral 11,
atom-chiral-def 9,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}