PC-Compounds ::= {
{
id {
id cid 58857031
},
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
},
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
}
},
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,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33
},
aid2 {
13,
19,
16,
24,
19,
23,
15,
50,
21,
58,
22,
59,
24,
31,
14,
25,
44,
17,
47,
48,
20,
30,
56,
27,
69,
70,
33,
73,
74,
14,
15,
34,
18,
35,
16,
36,
17,
37,
18,
38,
39,
40,
21,
41,
21,
22,
42,
43,
23,
26,
45,
46,
27,
49,
29,
51,
52,
53,
54,
55,
28,
57,
32,
60,
61,
62,
63,
64,
65,
66,
67,
32,
33,
68,
71,
72
},
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,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 15,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 13,
bottom 18,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 16,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 15,
bottom 17,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 16,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 3,
bottom 21,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 22,
bottom 21,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 19,
bottom 20,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 23,
bottom 20,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 7,
bottom 27,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 11,
top 24,
bottom 28,
below 57,
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
},
conformers {
{
x {
{ 6352, 10, -3 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 6352, 10, -3 },
{ 2754, 10, -3 },
{ 462, 10, -2 },
{ 80841, 10, -4 },
{ 68521, 10, -4 },
{ 462, 10, -2 },
{ 262, 10, -2 },
{ 412, 10, -2 },
{ 6352, 10, -3 },
{ 72181, 10, -4 },
{ 5486, 10, -3 },
{ 5486, 10, -3 },
{ 6352, 10, -3 },
{ 72181, 10, -4 },
{ 5486, 10, -3 },
{ 462, 10, -2 },
{ 5486, 10, -3 },
{ 3754, 10, -3 },
{ 3754, 10, -3 },
{ 41201, 10, -4 },
{ 89501, 10, -4 },
{ 3254, 10, -3 },
{ 312, 10, -2 },
{ 262, 10, -2 },
{ 98162, 10, -4 },
{ 5486, 10, -3 },
{ 412, 10, -2 },
{ 31201, 10, -4 },
{ 462, 10, -2 },
{ 6889, 10, -3 },
{ 7755, 10, -3 },
{ 5486, 10, -3 },
{ 5486, 10, -3 },
{ 59137, 10, -4 },
{ 74301, 10, -4 },
{ 78287, 10, -4 },
{ 5486, 10, -3 },
{ 40831, 10, -4 },
{ 5486, 10, -3 },
{ 80841, 10, -4 },
{ 31434, 10, -4 },
{ 35419, 10, -4 },
{ 7472, 10, -3 },
{ 65421, 10, -4 },
{ 38101, 10, -4 },
{ 40831, 10, -4 },
{ 85516, 10, -4 },
{ 93486, 10, -4 },
{ 37909, 10, -4 },
{ 2944, 10, -3 },
{ 2717, 10, -3 },
{ 40831, 10, -4 },
{ 25, 10, -1 },
{ 6889, 10, -3 },
{ 2444, 10, -3 },
{ 21451, 10, -4 },
{ 21451, 10, -4 },
{ 101262, 10, -4 },
{ 103531, 10, -4 },
{ 95062, 10, -4 },
{ 5796, 10, -3 },
{ 6023, 10, -3 },
{ 5176, 10, -3 },
{ 28101, 10, -4 },
{ 2, 10, 0 },
{ 293, 10, -2 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ 443, 10, -2 },
{ 35, 10, -1 }
},
y {
{ 21835, 10, -4 },
{ -8165, 10, -4 },
{ 21835, 10, -4 },
{ 11835, 10, -4 },
{ 41835, 10, -4 },
{ 36835, 10, -4 },
{ -25485, 10, -4 },
{ 11835, 10, -4 },
{ -16824, 10, -4 },
{ 51835, 10, -4 },
{ -8164, 10, -4 },
{ -51466, 10, -4 },
{ 11835, 10, -4 },
{ 6835, 10, -4 },
{ 6835, 10, -4 },
{ -3165, 10, -4 },
{ -8165, 10, -4 },
{ -3165, 10, -4 },
{ 26835, 10, -4 },
{ 41835, 10, -4 },
{ 36835, 10, -4 },
{ 36835, 10, -4 },
{ 26835, 10, -4 },
{ -16825, 10, -4 },
{ 6835, 10, -4 },
{ 45496, 10, -4 },
{ -16825, 10, -4 },
{ -25486, 10, -4 },
{ 11835, 10, -4 },
{ 56835, 10, -4 },
{ -34145, 10, -4 },
{ -34146, 10, -4 },
{ -42806, 10, -4 },
{ 14935, 10, -4 },
{ 3735, 10, -4 },
{ 13035, 10, -4 },
{ -9365, 10, -4 },
{ -12549, 10, -4 },
{ -8991, 10, -4 },
{ -2088, 10, -4 },
{ 20635, 10, -4 },
{ 44935, 10, -4 },
{ 43035, 10, -4 },
{ 18035, 10, -4 },
{ 27912, 10, -4 },
{ 21009, 10, -4 },
{ -16825, 10, -4 },
{ -22194, 10, -4 },
{ -11456, 10, -4 },
{ 8735, 10, -4 },
{ 2086, 10, -4 },
{ 2086, 10, -4 },
{ 48596, 10, -4 },
{ 50865, 10, -4 },
{ 42396, 10, -4 },
{ 54935, 10, -4 },
{ -16825, 10, -4 },
{ 38735, 10, -4 },
{ 31466, 10, -4 },
{ -215, 10, -2 },
{ -29471, 10, -4 },
{ 6466, 10, -4 },
{ 14935, 10, -4 },
{ 17205, 10, -4 },
{ 51466, 10, -4 },
{ 59935, 10, -4 },
{ 62205, 10, -4 },
{ -39515, 10, -4 },
{ -8164, 10, -4 },
{ -2795, 10, -4 },
{ -46791, 10, -4 },
{ -3882, 10, -3 },
{ -56835, 10, -4 },
{ -51466, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-down,
wavy,
wedge-down,
wavy,
wavy
},
aid1 {
13,
14,
15,
16,
17,
19,
20,
21,
22,
24,
27
},
aid2 {
1,
8,
4,
2,
9,
1,
10,
5,
6,
2,
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 12
},
{
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 "(2R,4R,5R)-2-[(4R,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 "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R,5R)-2-[(4R,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-
3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl
-4-(methylamino)oxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R,5R)-2-[(4R,6R)-4
-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(et
hylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R,5R)-2-[(4R,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-
3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl
-4-(methylamino)oxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R,5R)-2-[(4R,6R)-3-[[6-(aminomethyl)-3-azanyl-3,4-dih
ydro-2H-pyran-2-yl]oxy]-4-azanyl-6-(ethylamino)-2-oxidanyl-cyclohexyl]oxy-5-me
thyl-4-(methylamino)oxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R,5R)-2-[(4R,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/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/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-OOJYKRCZSA-N"
},
{
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 "475.30059866"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H41N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.6"
},
{
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"
},
{
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(C(C1O[C@@H]2C([C@H]([C@@](CO2)(C)O)NC)O
)O)OC3C(CC=C(O3)CN)N)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 { 2, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.30059866"
}
},
count {
heavy-atom 33,
atom-chiral 11,
atom-chiral-def 5,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}