PC-Compounds ::= {
{
id {
id cid 502272
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
21,
24,
24,
24
},
aid2 {
12,
18,
14,
21,
16,
34,
19,
41,
20,
22,
42,
22,
13,
20,
30,
15,
23,
23,
43,
44,
23,
45,
46,
13,
14,
25,
15,
26,
16,
27,
17,
28,
19,
29,
18,
31,
22,
32,
33,
24,
35,
36,
37,
38,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 14,
bottom 13,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 12,
bottom 15,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 16,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 17,
bottom 13,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 14,
bottom 19,
below 29,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 76032, 10, -4 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 5135, 10, -3 },
{ 80622, 10, -4 },
{ 6538, 10, -3 },
{ 45981, 10, -4 },
{ 98637, 10, -4 },
{ 90666, 10, -4 },
{ 9136, 10, -3 },
{ 89091, 10, -4 },
{ 9136, 10, -3 },
{ 82891, 10, -4 },
{ 5755, 10, -3 },
{ 5135, 10, -3 },
{ 4515, 10, -3 },
{ 108681, 10, -4 },
{ 5135, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 2866, 10, -3 },
{ 39399, 10, -4 }
},
y {
{ -69, 10, -2 },
{ 181, 10, -2 },
{ -69, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ 181, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 31, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ 81, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -219, 10, -2 },
{ 31, 10, -2 },
{ 331, 10, -2 },
{ -115, 10, -3 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 93, 10, -2 },
{ -0, 10, 0 },
{ 212, 10, -2 },
{ -1, 10, 0 },
{ 1285, 10, -3 },
{ 1285, 10, -3 },
{ -1, 10, 0 },
{ 17731, 10, -4 },
{ 262, 10, -2 },
{ 28469, 10, -4 },
{ 331, 10, -2 },
{ 393, 10, -2 },
{ 331, 10, -2 },
{ 62, 10, -2 },
{ -331, 10, -2 },
{ 5, 10, -1 },
{ 143, 10, -2 },
{ -1, 10, 0 },
{ -1, 10, 0 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
12,
13,
14,
15,
16
},
aid2 {
25,
8,
2,
9,
3
}
}
}
}
}
},
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 8
},
{
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 6
},
{
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 7
},
{
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 '00000371E073B8000000000000000000000000000000000000002000
00000000000000000000001E0010080000083CE18006030802C00600A80021D23C028008012020
000008804800480354020080041750000796009B1183F0D0230000000000000000000000000000
000000000000000000'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,4S)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-methoxy-
propyl]-4-guanidino-3,4-dihydro-2H-pyran-6-carboxylic 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 "(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,
2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic 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 "(2R,3R,4S)-3-acetamido-4-(diaminometh
ylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihy
dro-2H-pyran-6-carboxylic 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 "(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,
2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic 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 "(2R,3R,4S)-3-acetamido-4-[bis(azanyl)methylideneamino]-2-[
(1R,2R)-1-methoxy-2,3-bis(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carboxylic
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 "(2R,3R,4S)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-methoxy-
propyl]-4-guanidino-3,4-dihydro-2H-pyran-6-carboxylic 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/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)2
2)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4
,14,15,17)/t6-,7+,9+,10+,11+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QNRRHYPPQFELSF-CNYIRLTGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -32, 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 "346.14884905"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H22N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC1C(C=C(OC1C(C(CO)O)OC)C(=O)O)N=C(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 "CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OC)C(=O)
O)N=C(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 { 19, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.14884905"
}
},
count {
heavy-atom 24,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}