PC-Compounds ::= {
{
id {
id cid 512877
},
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
},
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,
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,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32
},
aid2 {
13,
19,
14,
24,
19,
23,
15,
50,
21,
56,
22,
57,
24,
29,
16,
45,
46,
17,
47,
48,
20,
28,
54,
26,
64,
65,
31,
70,
71,
15,
16,
33,
15,
17,
34,
35,
18,
36,
18,
37,
38,
39,
21,
40,
21,
22,
41,
42,
23,
25,
43,
44,
26,
49,
51,
52,
53,
27,
55,
30,
58,
59,
60,
61,
62,
30,
31,
63,
32,
66,
67,
68,
69
},
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,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 16,
bottom 15,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 15,
bottom 17,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 13,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 13,
bottom 18,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 18,
bottom 14,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 3,
bottom 21,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 22,
bottom 21,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 19,
bottom 20,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 23,
bottom 20,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 7,
bottom 26,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 11,
top 24,
bottom 27,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 12,
top 32,
bottom 29,
below 66,
parity counterclockwise,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 2903, 10, -3 },
{ 92331, 10, -4 },
{ 77331, 10, -4 },
{ 95991, 10, -4 },
{ 25369, 10, -4 },
{ 67331, 10, -4 },
{ 112331, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 82331, 10, -4 },
{ 2403, 10, -3 },
{ 77331, 10, -4 },
{ 82331, 10, -4 },
{ 25369, 10, -4 },
{ 97331, 10, -4 },
{ 92331, 10, -4 },
{ 107331, 10, -4 },
{ 112331, 10, -4 },
{ 68671, 10, -4 },
{ 827, 10, -2 },
{ 63301, 10, -4 },
{ 827, 10, -2 },
{ 87596, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 827, 10, -2 },
{ 71962, 10, -4 },
{ 99091, 10, -4 },
{ 99091, 10, -4 },
{ 76131, 10, -4 },
{ 6001, 10, -3 },
{ 2403, 10, -3 },
{ 1783, 10, -3 },
{ 2403, 10, -3 },
{ 2, 10, 0 },
{ 74231, 10, -4 },
{ 48059, 10, -4 },
{ 3213, 10, -3 },
{ 83408, 10, -4 },
{ 76505, 10, -4 },
{ 19169, 10, -4 },
{ 25369, 10, -4 },
{ 31569, 10, -4 },
{ 95431, 10, -4 },
{ 64231, 10, -4 },
{ 64231, 10, -4 },
{ 113531, 10, -4 },
{ 106962, 10, -4 },
{ 115431, 10, -4 },
{ 1177, 10, -2 },
{ 118531, 10, -4 },
{ 109231, 10, -4 }
},
y {
{ -24125, 10, -4 },
{ 5875, 10, -4 },
{ -9125, 10, -4 },
{ -4125, 10, -4 },
{ -34125, 10, -4 },
{ -465, 10, -4 },
{ 14535, 10, -4 },
{ -34125, 10, -4 },
{ -9125, 10, -4 },
{ -24125, 10, -4 },
{ 23195, 10, -4 },
{ 31856, 10, -4 },
{ -19125, 10, -4 },
{ -4125, 10, -4 },
{ -9125, 10, -4 },
{ -24125, 10, -4 },
{ -9125, 10, -4 },
{ -19125, 10, -4 },
{ -19125, 10, -4 },
{ -19125, 10, -4 },
{ -24125, 10, -4 },
{ -9125, 10, -4 },
{ -4125, 10, -4 },
{ 14535, 10, -4 },
{ -9125, 10, -4 },
{ 23195, 10, -4 },
{ 31856, 10, -4 },
{ -34125, 10, -4 },
{ 23195, 10, -4 },
{ 31856, 10, -4 },
{ 23195, 10, -4 },
{ 14535, 10, -4 },
{ -25325, 10, -4 },
{ -1025, 10, -4 },
{ -12225, 10, -4 },
{ -27225, 10, -4 },
{ -3136, 10, -4 },
{ -24951, 10, -4 },
{ -18048, 10, -4 },
{ -25325, 10, -4 },
{ -16025, 10, -4 },
{ -27225, 10, -4 },
{ 624, 10, -4 },
{ 624, 10, -4 },
{ -37225, 10, -4 },
{ -37225, 10, -4 },
{ -14494, 10, -4 },
{ -3756, 10, -4 },
{ 14535, 10, -4 },
{ 2075, 10, -4 },
{ -2925, 10, -4 },
{ -9125, 10, -4 },
{ -15325, 10, -4 },
{ -21025, 10, -4 },
{ 28565, 10, -4 },
{ -37225, 10, -4 },
{ 4905, 10, -4 },
{ 37962, 10, -4 },
{ 33976, 10, -4 },
{ -34125, 10, -4 },
{ -40325, 10, -4 },
{ -34125, 10, -4 },
{ 37225, 10, -4 },
{ 28565, 10, -4 },
{ 17826, 10, -4 },
{ 23195, 10, -4 },
{ 11435, 10, -4 },
{ 9166, 10, -4 },
{ 17635, 10, -4 },
{ 31856, 10, -4 },
{ 37225, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
13,
14,
15,
16,
17,
19,
20,
21,
22,
24,
26,
31
},
aid2 {
1,
2,
4,
8,
9,
1,
10,
5,
6,
2,
11,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 672, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07BB8000000000000000000000000000000000000003440
80000000000000000000001E00100800000C7CF18007020802C006008000204200008008002020
0000088008000813100200C1002740000790001F0003F0700D0C00000000000000000080001408
00A000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-
3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohe
xoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-
3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohex
yl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2<
I>S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3
-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hy
droxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-
3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohex
yl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-bis(azanyl)-3-[[(2S,
3R)-3-azanyl-6-[(1S)-1-azanylethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxidanyl-
cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-
3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohe
xoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H39N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(
23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h5,8-11,13-19,25-28
H,4,6-7,21-24H2,1-3H3/t8-,9+,10-,11+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XUSXOPRDIDWMFO-CTMSJIKGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -47, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "461.28494860"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H39N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "461.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C1=CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](C1=CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C
@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 214, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "461.28494860"
}
},
count {
heavy-atom 32,
atom-chiral 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}