PC-Compounds ::= {
{
id {
id cid 5999
},
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
},
element {
o,
o,
o,
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,
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,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
39,
39,
39
},
aid2 {
21,
23,
23,
27,
20,
30,
30,
34,
22,
59,
25,
60,
26,
62,
28,
63,
32,
66,
33,
67,
36,
37,
71,
24,
38,
29,
40,
31,
39,
61,
38,
72,
73,
38,
74,
75,
40,
76,
77,
40,
78,
79,
22,
23,
41,
24,
25,
42,
27,
36,
43,
26,
44,
28,
45,
29,
46,
35,
47,
29,
48,
49,
31,
50,
32,
51,
33,
52,
34,
53,
37,
54,
55,
56,
57,
58,
64,
65,
68,
69,
70
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 20,
above 3,
top 22,
bottom 23,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 25,
bottom 24,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 27,
bottom 20,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 2,
bottom 20,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 13,
top 26,
bottom 21,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 21,
bottom 28,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 24,
bottom 29,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 22,
bottom 35,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 29,
bottom 25,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 14,
top 28,
bottom 26,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 4,
bottom 31,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 15,
top 30,
bottom 32,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 9,
top 33,
bottom 31,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 10,
top 32,
bottom 34,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 4,
top 33,
bottom 37,
below 54,
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,
79
},
conformers {
{
x {
{ 77611, 10, -4 },
{ 6501, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 46042, 10, -4 },
{ 96632, 10, -4 },
{ 91787, 10, -4 },
{ 111495, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 34978, 10, -4 },
{ 25369, 10, -4 },
{ 73453, 10, -4 },
{ 107337, 10, -4 },
{ 6001, 10, -3 },
{ 61863, 10, -4 },
{ 76068, 10, -4 },
{ 120209, 10, -4 },
{ 12381, 10, -3 },
{ 6001, 10, -3 },
{ 85043, 10, -4 },
{ 5192, 10, -3 },
{ 681, 10, -2 },
{ 82963, 10, -4 },
{ 94553, 10, -4 },
{ 90395, 10, -4 },
{ 5501, 10, -3 },
{ 101985, 10, -4 },
{ 99906, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 49132, 10, -4 },
{ 4241, 10, -3 },
{ 25369, 10, -4 },
{ 71374, 10, -4 },
{ 6001, 10, -3 },
{ 117118, 10, -4 },
{ 65535, 10, -4 },
{ 86332, 10, -4 },
{ 6907, 10, -3 },
{ 78356, 10, -4 },
{ 10045, 10, -3 },
{ 84921, 10, -4 },
{ 57825, 10, -4 },
{ 106592, 10, -4 },
{ 98616, 10, -4 },
{ 5135, 10, -3 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 54148, 10, -4 },
{ 45488, 10, -4 },
{ 44117, 10, -4 },
{ 41121, 10, -4 },
{ 48564, 10, -4 },
{ 102529, 10, -4 },
{ 6538, 10, -3 },
{ 97535, 10, -4 },
{ 112784, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 5381, 10, -3 },
{ 6001, 10, -3 },
{ 6621, 10, -3 },
{ 2, 10, 0 },
{ 60574, 10, -4 },
{ 57256, 10, -4 },
{ 72783, 10, -4 },
{ 82265, 10, -4 },
{ 126273, 10, -4 },
{ 11606, 10, -3 },
{ 129874, 10, -4 },
{ 121894, 10, -4 }
},
y {
{ 1228, 10, -4 },
{ 13829, 10, -4 },
{ -1156, 10, -3 },
{ -1156, 10, -3 },
{ -3772, 10, -4 },
{ -4952, 10, -4 },
{ 34295, 10, -4 },
{ 843, 10, -3 },
{ -4156, 10, -3 },
{ -3156, 10, -3 },
{ 717, 10, -4 },
{ -156, 10, -3 },
{ 20791, 10, -4 },
{ 27993, 10, -4 },
{ -3156, 10, -3 },
{ 33662, 10, -4 },
{ 39402, 10, -4 },
{ 39583, 10, -4 },
{ 22641, 10, -4 },
{ -156, 10, -3 },
{ 7919, 10, -4 },
{ 4318, 10, -4 },
{ 4318, 10, -4 },
{ 17701, 10, -4 },
{ 4829, 10, -4 },
{ 24392, 10, -4 },
{ 13829, 10, -4 },
{ 1152, 10, -3 },
{ 21302, 10, -4 },
{ -1656, 10, -3 },
{ -2656, 10, -3 },
{ -3156, 10, -3 },
{ -2656, 10, -3 },
{ -1656, 10, -3 },
{ 21919, 10, -4 },
{ 7408, 10, -4 },
{ -1156, 10, -3 },
{ 30572, 10, -4 },
{ -4156, 10, -3 },
{ 30072, 10, -4 },
{ -4374, 10, -4 },
{ 1855, 10, -4 },
{ -1806, 10, -4 },
{ 13552, 10, -4 },
{ 2913, 10, -4 },
{ 27303, 10, -4 },
{ 19353, 10, -4 },
{ 15669, 10, -4 },
{ 27366, 10, -4 },
{ -1036, 10, -3 },
{ -2346, 10, -3 },
{ -3466, 10, -3 },
{ -3276, 10, -3 },
{ -1036, 10, -3 },
{ 25563, 10, -4 },
{ 26935, 10, -4 },
{ 18275, 10, -4 },
{ 13473, 10, -4 },
{ -9436, 10, -4 },
{ -6868, 10, -4 },
{ -2846, 10, -3 },
{ 36617, 10, -4 },
{ 2366, 10, -4 },
{ -10483, 10, -4 },
{ -17386, 10, -4 },
{ -4466, 10, -3 },
{ -2846, 10, -3 },
{ -4156, 10, -3 },
{ -4776, 10, -3 },
{ -4156, 10, -3 },
{ 154, 10, -3 },
{ 39727, 10, -4 },
{ 29514, 10, -4 },
{ 4466, 10, -3 },
{ 39618, 10, -4 },
{ 40872, 10, -4 },
{ 4419, 10, -3 },
{ 2393, 10, -3 },
{ 16744, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34
},
aid2 {
3,
1,
5,
1,
13,
6,
7,
35,
8,
14,
3,
15,
9,
10,
37
}
}
}
}
}
},
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 { 94, 10, 1 }
},
{
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 15
},
{
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 12
},
{
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 9
},
{
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 '00000371F07BBC000000000000000000000000000001200000003440
00000000000000000000001E00100800000C7CF18007030802C0060028000810A4020000010000
0000008148000013101600C000274000073000170001F2700F0A00000000000000000280001408
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 "2-[(1S,2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R
)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-fo
rmyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-
cyclohexyl]guanidine"
},
{
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 "2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[[(2S
,3S,4S,5R)-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino
)-2-oxanyl]oxy]-4-formyl-4-hydroxy-5-methyl-2-oxolanyl]oxy]-2,5,6-trihydroxycy
clohexyl]guanidine"
},
{
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 "2-[(1R,2R,3S,4R,5R,6
S)-3-(diaminomethylideneamino)-4-[(2S,3S,4S,5R
)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydr
oxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl
]oxy-2,5,6-trihydroxycyclohexyl]guanidine"
},
{
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 "2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,
3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)o
xan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycycloh
exyl]guanidine"
},
{
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 "2-[(1R,2R,3S,4R,5R,6S)-3-[bis(azanyl)methylideneamino]-4-[
(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(ox
idanyl)oxan-2-yl]oxy-4-methanoyl-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tri
s(oxidanyl)cyclohexyl]guanidine"
},
{
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 "2-[(1S,2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R
)-4,5-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-formyl-4
-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cycloh
exyl]guanidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34
)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(1
5)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,1
0-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UCSJYZPVAKXKNQ-APUVXCOVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -8, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "581.26566970"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H39N7O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "581.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(
O3)CO)O)O)NC)(C=O)O"
},
{
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]1[C@]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C
@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N
C)(C=O)O"
},
{
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 { 336, 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 "581.26566970"
}
},
count {
heavy-atom 40,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}