PC-Compounds ::= {
{
id {
id cid 49835692
},
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,
95,
96,
97
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
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,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
37,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44
},
aid2 {
17,
23,
19,
28,
20,
61,
23,
27,
25,
67,
26,
70,
28,
34,
31,
33,
95,
18,
31,
55,
21,
58,
59,
24,
35,
66,
29,
77,
78,
38,
39,
89,
43,
44,
94,
42,
96,
97,
18,
20,
45,
22,
46,
20,
21,
47,
48,
22,
49,
50,
51,
25,
52,
25,
26,
53,
54,
27,
30,
56,
57,
29,
60,
32,
62,
63,
64,
65,
33,
36,
68,
69,
42,
71,
36,
38,
72,
73,
74,
75,
39,
40,
41,
76,
79,
80,
81,
82,
43,
83,
84,
44,
85,
86,
87,
88,
90,
91,
92,
93
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 17,
above 1,
top 18,
bottom 20,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 17,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 20,
bottom 21,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 19,
bottom 17,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 11,
top 22,
bottom 19,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 4,
bottom 25,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 12,
top 26,
bottom 25,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 5,
top 23,
bottom 24,
below 54,
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 29,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 13,
top 28,
bottom 32,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 9,
top 42,
bottom 31,
below 71,
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,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 113312, 10, -4 },
{ 94652, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 72332, 10, -4 },
{ 94651, 10, -4 },
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{ 25369, 10, -4 },
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{ 77331, 10, -4 },
{ 68671, 10, -4 },
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{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 99652, 10, -4 },
{ 109651, 10, -4 },
{ 108312, 10, -4 },
{ 5135, 10, -3 },
{ 114651, 10, -4 },
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{ 99652, 10, -4 },
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{ 99652, 10, -4 },
{ 94652, 10, -4 },
{ 94652, 10, -4 },
{ 94652, 10, -4 },
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{ 100729, 10, -4 },
{ 119402, 10, -4 },
{ 119402, 10, -4 },
{ 112752, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
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{ 9156, 10, -4 },
{ 29156, 10, -4 },
{ 39156, 10, -4 },
{ 59156, 10, -4 },
{ 54156, 10, -4 },
{ -8165, 10, -4 },
{ 14156, 10, -4 },
{ 39156, 10, -4 },
{ 29156, 10, -4 },
{ 495, 10, -4 },
{ 69156, 10, -4 },
{ 9156, 10, -4 },
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{ 29156, 10, -4 },
{ 24156, 10, -4 },
{ 14156, 10, -4 },
{ 24156, 10, -4 },
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{ 14156, 10, -4 },
{ 44156, 10, -4 },
{ 59156, 10, -4 },
{ 54156, 10, -4 },
{ 54156, 10, -4 },
{ 44156, 10, -4 },
{ 496, 10, -4 },
{ 495, 10, -4 },
{ 62816, 10, -4 },
{ 24156, 10, -4 },
{ -8165, 10, -4 },
{ 29156, 10, -4 },
{ -16825, 10, -4 },
{ 74156, 10, -4 },
{ -16824, 10, -4 },
{ -51466, 10, -4 },
{ -25485, 10, -4 },
{ -42806, 10, -4 },
{ -60126, 10, -4 },
{ -51466, 10, -4 },
{ 24156, 10, -4 },
{ -68786, 10, -4 },
{ -60126, 10, -4 },
{ 32256, 10, -4 },
{ 21056, 10, -4 },
{ 7956, 10, -4 },
{ 30356, 10, -4 },
{ 4772, 10, -4 },
{ 15232, 10, -4 },
{ 833, 10, -3 },
{ 47256, 10, -4 },
{ 62256, 10, -4 },
{ 60356, 10, -4 },
{ 35356, 10, -4 },
{ 3833, 10, -3 },
{ 45232, 10, -4 },
{ 495, 10, -4 },
{ -4874, 10, -4 },
{ 5865, 10, -4 },
{ 26056, 10, -4 },
{ 495, 10, -4 },
{ 59716, 10, -4 },
{ 68185, 10, -4 },
{ 65916, 10, -4 },
{ 72256, 10, -4 },
{ 56056, 10, -4 },
{ -1215, 10, -3 },
{ -4179, 10, -4 },
{ 59525, 10, -4 },
{ 32256, 10, -4 },
{ 79525, 10, -4 },
{ 77256, 10, -4 },
{ 68786, 10, -4 },
{ -22194, 10, -4 },
{ -46097, 10, -4 },
{ 9156, 10, -4 },
{ 14525, 10, -4 },
{ -215, 10, -2 },
{ -29471, 10, -4 },
{ -3882, 10, -3 },
{ -46791, 10, -4 },
{ -56141, 10, -4 },
{ -64112, 10, -4 },
{ -49345, 10, -4 },
{ -4536, 10, -3 },
{ 19406, 10, -4 },
{ 19406, 10, -4 },
{ -34145, 10, -4 },
{ -70907, 10, -4 },
{ -74892, 10, -4 },
{ -64111, 10, -4 },
{ -56141, 10, -4 },
{ -74156, 10, -4 },
{ 42256, 10, -4 },
{ 26056, 10, -4 },
{ 35356, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
17,
18,
19,
20,
21,
23,
24,
25,
26,
28,
29,
33
},
aid2 {
1,
10,
2,
3,
11,
1,
12,
5,
6,
2,
13,
9
}
}
}
}
}
},
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 { 96, 10, 1 }
},
{
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 15
},
{
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 11
},
{
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 12
},
{
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 '00000371F07BBC000000000000000000000000000000000000003C48
81000000000000000000001E00100800000D7CF18007020802C006008800215210028008002020
0000088148000813100A00C1002740000796009F0003F0700F0E00000000000000000080001408
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)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-ami
no-6-[(4-piperidylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R
,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydropyran-2-yl]oxy-3-hydro
xy-cyclohexyl]-2-hydroxy-propanamide"
},
{
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)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-ami
no-6-[(4-piperidinylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[[(2R
,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)-2-oxanyl]oxy]-3-hydroxycyclo
hexyl]-2-hydroxypropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(piperidi
n-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,
3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl
]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-ami
no-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R
,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycycloh
exyl]-2-hydroxypropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-azanyl-N-[(1R,2S,3S,4R,5S)-5-azanyl-4-[[(2S,3R)-3-a
zanyl-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[
(2R,3R,4R,5R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidan
yl-cyclohexyl]-2-oxidanyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-ami
no-6-[(4-piperidylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R
,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydropyran-2-yl]oxy-3-hydro
xy-cyclohexyl]-2-hydroxy-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C28H53N7O9/c1-28(40)13-41-27(21(38)24(28)32-2)44-
23-18(35-25(39)19(36)10-29)9-17(31)22(20(23)37)43-26-16(30)4-3-15(42-26)12-34-
11-14-5-7-33-8-6-14/h3,14,16-24,26-27,32-34,36-38,40H,4-13,29-31H2,1-2H3,(H,35
,39)/t16-,17+,18-,19+,20+,21-,22-,23+,24-,26-,27-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IWZLHDJFRKOWSG-SSCABTRRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "631.39047629"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H53N7O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "631.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNCC4CCNCC4)N)
N)NC(=O)C(CN)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([
C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CNCC4CCNCC4)N)N)NC(=O)[C@H](CN)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 { 261, 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 "631.39047629"
}
},
count {
heavy-atom 44,
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
}
}
}