PC-Compounds ::= {
{
id {
id cid 11376758
},
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 {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
39,
39,
39
},
aid2 {
9,
10,
11,
12,
18,
24,
21,
29,
20,
56,
24,
28,
26,
64,
27,
65,
29,
36,
83,
84,
19,
30,
50,
22,
53,
54,
25,
35,
62,
32,
75,
76,
38,
81,
82,
19,
20,
40,
23,
41,
21,
42,
22,
43,
23,
44,
45,
46,
26,
47,
26,
27,
48,
49,
28,
31,
51,
52,
32,
55,
34,
57,
58,
59,
60,
61,
33,
63,
37,
66,
67,
68,
69,
70,
71,
72,
73,
37,
38,
74,
39,
77,
78,
79,
80
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 2,
top 19,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 13,
top 23,
bottom 18,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 21,
bottom 18,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 20,
bottom 22,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 14,
top 21,
bottom 23,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 26,
bottom 5,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 27,
bottom 26,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 24,
bottom 25,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 28,
bottom 25,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 8,
bottom 32,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 16,
top 29,
bottom 33,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 17,
top 36,
bottom 39,
below 77,
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 {
{ 117561, 10, -4 },
{ 4352, 10, -3 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 4352, 10, -3 },
{ 754, 10, -3 },
{ 262, 10, -2 },
{ 126221, 10, -4 },
{ 1089, 10, -2 },
{ 112561, 10, -4 },
{ 122561, 10, -4 },
{ 60841, 10, -4 },
{ 48521, 10, -4 },
{ 262, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 4352, 10, -3 },
{ 52181, 10, -4 },
{ 3486, 10, -3 },
{ 3486, 10, -3 },
{ 4352, 10, -3 },
{ 52181, 10, -4 },
{ 3486, 10, -3 },
{ 262, 10, -2 },
{ 3486, 10, -3 },
{ 1754, 10, -3 },
{ 1754, 10, -3 },
{ 21201, 10, -4 },
{ 69501, 10, -4 },
{ 1254, 10, -3 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 78162, 10, -4 },
{ 3486, 10, -3 },
{ 212, 10, -2 },
{ 11201, 10, -4 },
{ 262, 10, -2 },
{ 362, 10, -2 },
{ 4889, 10, -3 },
{ 5755, 10, -3 },
{ 29491, 10, -4 },
{ 3486, 10, -3 },
{ 39137, 10, -4 },
{ 54301, 10, -4 },
{ 58287, 10, -4 },
{ 3486, 10, -3 },
{ 20831, 10, -4 },
{ 3486, 10, -3 },
{ 60841, 10, -4 },
{ 11434, 10, -4 },
{ 15419, 10, -4 },
{ 5472, 10, -3 },
{ 45421, 10, -4 },
{ 18101, 10, -4 },
{ 20831, 10, -4 },
{ 65516, 10, -4 },
{ 73486, 10, -4 },
{ 17909, 10, -4 },
{ 944, 10, -3 },
{ 717, 10, -3 },
{ 20831, 10, -4 },
{ 5, 10, -1 },
{ 4889, 10, -3 },
{ 444, 10, -3 },
{ 1451, 10, -4 },
{ 1451, 10, -4 },
{ 81262, 10, -4 },
{ 83531, 10, -4 },
{ 75062, 10, -4 },
{ 3796, 10, -3 },
{ 4023, 10, -3 },
{ 3176, 10, -3 },
{ 8101, 10, -4 },
{ 0, 10, 0 },
{ 93, 10, -2 },
{ 293, 10, -2 },
{ 362, 10, -2 },
{ 424, 10, -2 },
{ 362, 10, -2 },
{ 243, 10, -2 },
{ 15, 10, -1 },
{ 13159, 10, -3 },
{ 103531, 10, -4 }
},
y {
{ 5952, 10, -3 },
{ 78671, 10, -4 },
{ 48671, 10, -4 },
{ 68671, 10, -4 },
{ 78671, 10, -4 },
{ 98671, 10, -4 },
{ 93671, 10, -4 },
{ 3135, 10, -3 },
{ 6452, 10, -3 },
{ 5452, 10, -3 },
{ 6818, 10, -3 },
{ 5086, 10, -3 },
{ 68671, 10, -4 },
{ 40011, 10, -4 },
{ 108671, 10, -4 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 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 },
{ 1403, 10, -3 },
{ 71771, 10, -4 },
{ 60571, 10, -4 },
{ 60571, 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 },
{ 866, 10, -3 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 6142, 10, -3 },
{ 5762, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wavy
},
aid1 {
18,
19,
20,
21,
22,
24,
25,
26,
27,
29,
32,
38
},
aid2 {
2,
13,
4,
3,
14,
2,
15,
6,
7,
3,
16,
17
}
}
}
}
}
},
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 { 784, 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 16
},
{
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 8
},
{
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 '00000371F07BBC004000000000000000000000000000000000003440
80000000000000000000001E00100800000C7CF18007020802C006808000204200308008002020
0000088008000813100200C1002740000790009F0003F0700F0C00000000000000000080001408
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 "(2S,3R,4R,5R)-2-[(1S,2S,3R,4R,6S)-4-amino-3-[[(2S,3R)-3-am
ino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-c
yclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;sulfuric acid"
},
{
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 "(2S,3R,4R,5R)-2-[(1S,2S,3R,4R,6S)-4-amino-3-[[(2S,3R)-3-am
ino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycy
clohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R)-2-[(1S,2<
I>S,3R,4R,6S)-4-amino-3-[[(2S,3R)-3-ami
no-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hyd
roxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R)-2-[(1S,2S,3R,4R,6S)-4-amino-3-[[(2S,3R)-3-am
ino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycy
clohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R)-2-[(1S,2S,3R,4R,6S)-4-azanyl-3-[[(2S,3R)-3-a
zanyl-6-(1-azanylethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-oxidan
yl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R)-2-[(1S,2S,3R,4R,6S)-4-amino-3-[[(2S,3R)-3-am
ino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-c
yclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;sulfuric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H43N5O7.H2O4S/c1-5-27-13-8-12(25)17(33-20-11(2
4)6-7-14(32-20)10(2)23)15(28)18(13)34-21-16(29)19(26-4)22(3,30)9-31-21;1-5(2,3
)4/h7,10-13,15-21,26-30H,5-6,8-9,23-25H2,1-4H3;(H2,1,2,3,4)/t10?,11-,12-,13+,1
5+,16-,17-,18+,19-,20-,21+,22+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YNMHSKIXNZCLHK-CQEPWXQPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "587.28362844"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H45N5O11S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "587.7"
},
{
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)C(C)N)
N)N.OS(=O)(=O)O"
},
{
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)O[C@@H]3[C@@H](CC=C(O3)C(C)N)N)N.OS(=O)(=O)O"
},
{
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 { 283, 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 "587.28362844"
}
},
count {
heavy-atom 39,
atom-chiral 12,
atom-chiral-def 11,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}