PC-Compounds ::= {
{
id {
id cid 46181126
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
20,
22,
22,
22,
23,
23,
23
},
aid2 {
7,
8,
9,
22,
16,
17,
14,
30,
15,
31,
18,
33,
19,
41,
17,
19,
20,
19,
21,
20,
21,
21,
34,
35,
15,
16,
24,
17,
25,
18,
26,
27,
28,
29,
32,
23,
36,
37,
38,
39,
40
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
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 15,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 17,
bottom 14,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 14,
bottom 18,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 10,
bottom 15,
below 27,
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
},
conformers {
{
x {
{ 80705, 10, -4 },
{ 16377, 10, -4 },
{ 35345, 10, -4 },
{ 42068, 10, -4 },
{ 3644, 10, -4 },
{ 7147, 10, -4 },
{ 72045, 10, -4 },
{ 75705, 10, -4 },
{ 85705, 10, -4 },
{ 24467, 10, -4 },
{ 15807, 10, -4 },
{ 33128, 10, -4 },
{ 24467, 10, -4 },
{ 29467, 10, -4 },
{ 32558, 10, -4 },
{ 19467, 10, -4 },
{ 24467, 10, -4 },
{ 1359, 10, -3 },
{ 15807, 10, -4 },
{ 33128, 10, -4 },
{ 24467, 10, -4 },
{ 89365, 10, -4 },
{ 98026, 10, -4 },
{ 35591, 10, -4 },
{ 36942, 10, -4 },
{ 13344, 10, -4 },
{ 18943, 10, -4 },
{ 19162, 10, -4 },
{ 1188, 10, -3 },
{ 32823, 10, -4 },
{ 46676, 10, -4 },
{ 38497, 10, -4 },
{ 0, 10, 0 },
{ 29837, 10, -4 },
{ 19098, 10, -4 },
{ 93351, 10, -4 },
{ 8538, 10, -3 },
{ 94926, 10, -4 },
{ 103395, 10, -4 },
{ 101126, 10, -4 },
{ 66676, 10, -4 }
},
y {
{ 35725, 10, -4 },
{ 48978, 10, -4 },
{ 66579, 10, -4 },
{ 45888, 10, -4 },
{ 65533, 10, -4 },
{ 331, 10, -2 },
{ 30725, 10, -4 },
{ 44385, 10, -4 },
{ 27064, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 58488, 10, -4 },
{ 48978, 10, -4 },
{ 58488, 10, -4 },
{ 431, 10, -2 },
{ 66579, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 40725, 10, -4 },
{ 35725, 10, -4 },
{ 57518, 10, -4 },
{ 53362, 10, -4 },
{ 57518, 10, -4 },
{ 40285, 10, -4 },
{ 69296, 10, -4 },
{ 72538, 10, -4 },
{ 72243, 10, -4 },
{ 50036, 10, -4 },
{ 312, 10, -2 },
{ 70549, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 45474, 10, -4 },
{ 45474, 10, -4 },
{ 30355, 10, -4 },
{ 32625, 10, -4 },
{ 41094, 10, -4 },
{ 33825, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
10,
10,
11,
11,
12,
12,
14,
15,
16,
17
},
aid2 {
19,
20,
19,
21,
20,
21,
3,
4,
18,
10
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.05.05"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 489, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
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 "2021.05.07"
},
value binary '00000371E073BC004000000000000000000000000001200000002000
00000000000000000000001E04100800000814E5C0068300034006822800000134704000010000
000100000800008310020088000E4000070602130000F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)te
trahydrofuran-2-yl]-1,3,5-triazin-2-one;ethanesulfonic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2
-oxolanyl]-1,3,5-triazin-2-one;ethanesulfonic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-amino-1-[(2R,3R,4S,5R)-3,4-d
ihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;ethanesulfonic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox
olan-2-yl]-1,3,5-triazin-2-one;ethanesulfonic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidan
yl)oxolan-2-yl]-1,3,5-triazin-2-one;ethanesulfonic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahyd
rofuran-2-yl]-s-triazin-2-one;esylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C8H12N4O5.C2H6O3S/c9-7-10-2-12(8(16)11-7)6-5(15)4
(14)3(1-13)17-6;1-2-6(3,4)5/h2-6,13-15H,1H2,(H2,9,11,16);2H2,1H3,(H,3,4,5)/t3-
,4-,5-,6-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AMESRJNKTINOCJ-MVNLRXSJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.08453472"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H18N4O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCS(=O)(=O)O.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCS(=O)(=O)O.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C
O)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 "2021.05.07"
},
value fval { 204, 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 "354.08453472"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}