PC-Compounds ::= {
{
id {
id cid 65174
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25
},
aid2 {
13,
19,
19,
23,
14,
39,
15,
40,
16,
41,
17,
42,
18,
43,
26,
51,
26,
20,
47,
48,
22,
25,
25,
49,
50,
14,
15,
27,
16,
28,
17,
29,
18,
30,
18,
31,
32,
20,
33,
21,
34,
22,
35,
36,
23,
37,
24,
38,
44,
45,
46,
26
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 16,
bottom 13,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 17,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 18,
bottom 14,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 18,
bottom 15,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 2,
bottom 20,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 21,
bottom 19,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 11,
top 21,
bottom 23,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 22,
bottom 24,
below 38,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 85991, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 49272, 10, -4 },
{ 94651, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 77331, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 71962, 10, -4 },
{ 77331, 10, -4 },
{ 45981, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ 94, 10, -2 },
{ 113, 10, -2 },
{ 206, 10, -2 },
{ 337, 10, -2 },
{ 337, 10, -2 },
{ 356, 10, -2 },
{ 37, 10, -2 },
{ -187, 10, -2 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -187, 10, -2 },
{ 37, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 387, 10, -2 },
{ 387, 10, -2 },
{ 456, 10, -2 },
{ 7869, 10, -4 },
{ 56, 10, -2 },
{ -2869, 10, -4 },
{ -237, 10, -2 },
{ -144, 10, -2 },
{ -387, 10, -2 },
{ -294, 10, -2 },
{ -456, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
14,
15,
16,
17,
19,
20,
22,
23
},
aid2 {
3,
4,
5,
6,
1,
10,
11,
24
}
}
}
}
}
},
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 { 532, 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 11
},
{
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 4
},
{
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 '00000371E0733C000000000000000000000000000000000000003440
00000000000000000000001E0010080000083CF18007030802400600280002B02C040000010000
0000008080000013100200C000234000051000070001F0600C0000000000000000000200001000
008000000000000000'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-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R)
-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]imino-acetic acid"
},
{
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-amino-2-[[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R
)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-3-oxanyl]imino]acetic acid"
},
{
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-amino-2-[(2R,3S,5S,6R)-5-ami
no-2-methyl-6-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydrox
ycyclohexyl]oxyoxan-3-yl]iminoacetic acid"
},
{
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-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R)
-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid"
},
{
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-azanyl-2-[(2R,3S,5S,6R)-5-azanyl-2-methyl-6-[(2S,3S,5S,6
R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-oxan-3-yl]imino-ethanoic acid"
},
{
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-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R)
-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]imino-acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-
3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,2
3,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PVTHJAPFENJVNC-UQTMRZPGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -67, 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 "379.15907938"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H25N3O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "379.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)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]1[C@H](C[C@@H]([C@H](O1)OC2[C@@H]([C@H](C([C@@H]([C
@@H]2O)O)O)O)O)N)N=C(C(=O)O)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 { 221, 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 "379.15907938"
}
},
count {
heavy-atom 26,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}