PC-Compounds ::= {
{
id {
id cid 52354867
},
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
},
element {
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,
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
},
charge {
{
aid 8,
value 1
},
{
aid 9,
value 1
},
{
aid 10,
value 1
},
{
aid 12,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33
},
aid2 {
14,
20,
17,
25,
18,
55,
20,
24,
21,
64,
22,
65,
25,
31,
13,
23,
41,
42,
15,
46,
47,
48,
19,
29,
53,
54,
27,
72,
73,
33,
76,
77,
78,
14,
16,
34,
18,
35,
16,
17,
36,
37,
38,
18,
39,
40,
21,
22,
43,
21,
44,
45,
24,
26,
28,
49,
50,
51,
52,
27,
56,
57,
58,
59,
30,
60,
61,
62,
63,
66,
67,
68,
32,
69,
70,
32,
33,
71,
74,
75
},
order {
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,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 8,
top 14,
bottom 16,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 18,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 16,
bottom 17,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 18,
bottom 15,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 17,
bottom 14,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 10,
top 22,
bottom 21,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 4,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 20,
bottom 19,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 24,
bottom 19,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 7,
bottom 27,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 11,
top 25,
bottom 30,
below 60,
parity clockwise,
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
},
conformers {
{
x {
{ 5232, 10, -3 },
{ 69641, 10, -4 },
{ 69641, 10, -4 },
{ 69641, 10, -4 },
{ 5232, 10, -3 },
{ 88301, 10, -4 },
{ 69641, 10, -4 },
{ 35, 10, -1 },
{ 47321, 10, -4 },
{ 69641, 10, -4 },
{ 89641, 10, -4 },
{ 74642, 10, -4 },
{ 4366, 10, -3 },
{ 5232, 10, -3 },
{ 5232, 10, -3 },
{ 4366, 10, -3 },
{ 60981, 10, -4 },
{ 60981, 10, -4 },
{ 69641, 10, -4 },
{ 60981, 10, -4 },
{ 60981, 10, -4 },
{ 78301, 10, -4 },
{ 3, 10, 0 },
{ 78301, 10, -4 },
{ 74642, 10, -4 },
{ 83301, 10, -4 },
{ 84641, 10, -4 },
{ 2, 10, 0 },
{ 69641, 10, -4 },
{ 89641, 10, -4 },
{ 74642, 10, -4 },
{ 84642, 10, -4 },
{ 69641, 10, -4 },
{ 4366, 10, -3 },
{ 46951, 10, -4 },
{ 56705, 10, -4 },
{ 37554, 10, -4 },
{ 4154, 10, -3 },
{ 60981, 10, -4 },
{ 60981, 10, -4 },
{ 29631, 10, -4 },
{ 381, 10, -2 },
{ 7501, 10, -3 },
{ 60981, 10, -4 },
{ 60981, 10, -4 },
{ 41951, 10, -4 },
{ 44221, 10, -4 },
{ 5269, 10, -3 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ 80422, 10, -4 },
{ 84407, 10, -4 },
{ 63441, 10, -4 },
{ 75841, 10, -4 },
{ 7501, 10, -3 },
{ 77742, 10, -4 },
{ 88671, 10, -4 },
{ 86401, 10, -4 },
{ 77932, 10, -4 },
{ 90841, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 46951, 10, -4 },
{ 91401, 10, -4 },
{ 75841, 10, -4 },
{ 69641, 10, -4 },
{ 63441, 10, -4 },
{ 94391, 10, -4 },
{ 9439, 10, -3 },
{ 87742, 10, -4 },
{ 95841, 10, -4 },
{ 86541, 10, -4 },
{ 64892, 10, -4 },
{ 64892, 10, -4 },
{ 77742, 10, -4 },
{ 69272, 10, -4 },
{ 80011, 10, -4 }
},
y {
{ 19335, 10, -4 },
{ -10665, 10, -4 },
{ 9335, 10, -4 },
{ 19335, 10, -4 },
{ 39335, 10, -4 },
{ 34335, 10, -4 },
{ -27985, 10, -4 },
{ 9335, 10, -4 },
{ -19326, 10, -4 },
{ 49335, 10, -4 },
{ -10665, 10, -4 },
{ -53966, 10, -4 },
{ 4335, 10, -4 },
{ 9335, 10, -4 },
{ -10665, 10, -4 },
{ -5665, 10, -4 },
{ -5665, 10, -4 },
{ 4335, 10, -4 },
{ 39335, 10, -4 },
{ 24335, 10, -4 },
{ 34335, 10, -4 },
{ 34335, 10, -4 },
{ 675, 10, -4 },
{ 24335, 10, -4 },
{ -19324, 10, -4 },
{ 42996, 10, -4 },
{ -19325, 10, -4 },
{ 675, 10, -4 },
{ 59335, 10, -4 },
{ -27985, 10, -4 },
{ -36645, 10, -4 },
{ -36645, 10, -4 },
{ -45306, 10, -4 },
{ 10535, 10, -4 },
{ 12435, 10, -4 },
{ -15049, 10, -4 },
{ -4588, 10, -4 },
{ -11491, 10, -4 },
{ -11865, 10, -4 },
{ 10535, 10, -4 },
{ 12435, 10, -4 },
{ 14705, 10, -4 },
{ 42435, 10, -4 },
{ 18135, 10, -4 },
{ 40535, 10, -4 },
{ -16225, 10, -4 },
{ -24695, 10, -4 },
{ -22425, 10, -4 },
{ -5431, 10, -4 },
{ -1446, 10, -4 },
{ 18509, 10, -4 },
{ 25412, 10, -4 },
{ 49335, 10, -4 },
{ 49335, 10, -4 },
{ 6235, 10, -4 },
{ -13955, 10, -4 },
{ 39896, 10, -4 },
{ 48365, 10, -4 },
{ 46095, 10, -4 },
{ -19325, 10, -4 },
{ 6875, 10, -4 },
{ 675, 10, -4 },
{ -5525, 10, -4 },
{ 36235, 10, -4 },
{ 28966, 10, -4 },
{ 59335, 10, -4 },
{ 65535, 10, -4 },
{ 59335, 10, -4 },
{ -3197, 10, -3 },
{ -24, 10, -1 },
{ -42014, 10, -4 },
{ -10665, 10, -4 },
{ -5295, 10, -4 },
{ -4132, 10, -3 },
{ -49291, 10, -4 },
{ -59335, 10, -4 },
{ -57066, 10, -4 },
{ -50866, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
13,
14,
15,
17,
18,
19,
20,
21,
22,
25,
27
},
aid2 {
8,
1,
9,
2,
3,
10,
1,
5,
6,
2,
11
}
}
}
}
}
},
charge 4,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 673, 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 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 8
},
{
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 '00000371F07BB8000000000000000000000000000000000000003440
80000000000000000000001E00100800000C7CF18007020802C006008000204200008008002020
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 "[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-amino-6-(azaniumylmethyl)-
3,4-dihydro-2H-pyran-2-yl]oxy]-5-azaniumyl-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-me
thyl-4-(methylammonio)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-ethyl-amm
onium"
},
{
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 "[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-amino-6-(ammoniomethyl)-3,
4-dihydro-2H-pyran-2-yl]oxy]-5-ammonio-2-[[(2R,3R,4R,5R)-3,5-dihydroxy-5-methy
l-4-(methylammonio)-2-oxanyl]oxy]-3-hydroxycyclohexyl]-ethylammonium"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R,2S,3S,4R,5S)-4-[[(
2S,3R)-3-amino-6-(azaniumylmethyl)-3,4-dihydro-2H-pyran-2
-yl]oxy]-5-azaniumyl-2-[(2R,3R,4R,5R)-3,5-dihydrox
y-5-methyl-4-(methylazaniumyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-ethylazanium"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-amino-6-(azaniumylmethyl)-
3,4-dihydro-2H-pyran-2-yl]oxy]-5-azaniumyl-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-me
thyl-4-(methylazaniumyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-ethylazanium"
},
{
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)-4-azaniumyl-3-[[(2S,3R)
-6-(azaniumylmethyl)-3-azanyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylazaniumyl
)-2-oxidanyl-cyclohexyl]oxy-5-methyl-3,5-bis(oxidanyl)oxan-4-yl]-methyl-azanium"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-amino-6-(ammoniomethyl)-3,
4-dihydro-2H-pyran-2-yl]oxy]-5-ammonio-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl
-4-(methylammonio)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-ethyl-ammonium"
},
{
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/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/h5,11-20,25-29H,
4,6-9,22-24H2,1-3H3/p+4/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CIDUJQMULVCIBT-MQDUPKMGSA-R"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -42, 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 "479.33189879"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H45N5O7+4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[NH2+]C1CC(C(C(C1OC2C(C(C(CO2)(C)O)[NH2+]C)O)O)OC3C(CC=C
(O3)C[NH3+])N)[NH3+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[NH2+][C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([
C@H]([C@@](CO2)(C)O)[NH2+]C)O)O)O[C@@H]3[C@@H](CC=C(O3)C[NH3+])N)[NH3+]"
},
{
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 { 212, 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 "479.33189879"
}
},
count {
heavy-atom 33,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}