PC-Compounds ::= {
{
id {
id cid 69807997
},
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,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
37,
37,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43
},
aid2 {
17,
23,
20,
28,
19,
60,
23,
27,
25,
68,
26,
69,
28,
35,
38,
39,
18,
29,
54,
21,
57,
58,
24,
34,
66,
31,
79,
80,
37,
83,
84,
38,
87,
88,
39,
89,
90,
18,
19,
44,
22,
45,
20,
46,
21,
47,
22,
48,
49,
50,
25,
51,
25,
26,
52,
53,
27,
30,
55,
56,
31,
59,
33,
61,
62,
63,
64,
65,
32,
67,
36,
70,
71,
72,
73,
74,
75,
76,
77,
36,
37,
78,
81,
82,
40,
41,
42,
85,
43,
86,
91,
92,
93,
94
},
order {
single,
single,
single,
single,
single,
single,
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,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 1,
top 18,
bottom 19,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 17,
bottom 22,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 20,
bottom 17,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 19,
bottom 21,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 11,
top 22,
bottom 20,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 4,
bottom 25,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 12,
top 26,
bottom 25,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 5,
top 23,
bottom 24,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 27,
bottom 24,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 7,
bottom 31,
below 59,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 13,
top 28,
bottom 32,
below 67,
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,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
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 },
{ 94155, 10, -4 },
{ 11756, 10, -3 },
{ 105241, 10, -4 },
{ 8292, 10, -3 },
{ 6292, 10, -3 },
{ 7792, 10, -3 },
{ 5369, 10, -4 },
{ 85494, 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 },
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{ 9158, 10, -3 },
{ 7792, 10, -3 },
{ 6792, 10, -3 },
{ 8292, 10, -3 },
{ 1403, 10, -3 },
{ 94155, 10, -4 },
{ 2269, 10, -3 },
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{ 3135, 10, -3 },
{ 111475, 10, -4 },
{ 105609, 10, -4 },
{ 11427, 10, -3 },
{ 9158, 10, -3 },
{ 9158, 10, -3 },
{ 95856, 10, -4 },
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{ 9158, 10, -3 },
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{ 7755, 10, -3 },
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{ 7755, 10, -3 },
{ 6172, 10, -3 },
{ 105609, 10, -4 },
{ 61159, 10, -4 },
{ 5817, 10, -3 },
{ 5817, 10, -3 },
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{ 14025, 10, -3 },
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{ 9468, 10, -3 },
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{ 5672, 10, -3 },
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{ 2269, 10, -3 },
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{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 80125, 10, -4 },
{ 85494, 10, -4 },
{ 3135, 10, -3 },
{ 3672, 10, -3 },
{ 111475, 10, -4 },
{ 116845, 10, -4 }
},
y {
{ 78671, 10, -4 },
{ 48671, 10, -4 },
{ 68671, 10, -4 },
{ 78671, 10, -4 },
{ 98671, 10, -4 },
{ 93671, 10, -4 },
{ 3135, 10, -3 },
{ 6952, 10, -3 },
{ 13904, 10, -3 },
{ 68671, 10, -4 },
{ 40011, 10, -4 },
{ 108671, 10, -4 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 8452, 10, -3 },
{ 15404, 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 },
{ 7952, 10, -3 },
{ 14904, 10, -3 },
{ 8452, 10, -3 },
{ 15404, 10, -3 },
{ 7952, 10, -3 },
{ 14904, 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 },
{ 9072, 10, -3 },
{ 16024, 10, -3 },
{ 8142, 10, -3 },
{ 9072, 10, -3 },
{ 15094, 10, -3 },
{ 16024, 10, -3 },
{ 7332, 10, -3 },
{ 8262, 10, -3 },
{ 14284, 10, -3 },
{ 15214, 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 {
17,
18,
19,
20,
21,
23,
24,
25,
26,
28,
31
},
aid2 {
1,
10,
3,
2,
11,
1,
12,
5,
6,
2,
13
}
}
}
}
}
},
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 { 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 14
},
{
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 10
},
{
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 10
},
{
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/C21H41N5O7.2C3H5NO/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;2*1-2-3(
4)5/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;2*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 "OEUARBKAMJNYMS-CGJDEBFWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "617.37482623"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H51N7O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "617.7"
},
{
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.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.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 { 286, 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 "617.37482623"
}
},
count {
heavy-atom 43,
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 3,
tautomers -1
}
}
}