PC-Compounds ::= {
{
id {
id cid 60172959
},
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
},
element {
s,
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,
2,
2,
3,
3,
4,
4,
5,
5,
6,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
20,
20,
20,
21,
21,
21
},
aid2 {
7,
20,
21,
14,
15,
12,
28,
13,
29,
16,
31,
19,
9,
15,
17,
18,
17,
18,
19,
32,
33,
13,
14,
22,
15,
23,
16,
24,
25,
26,
27,
30,
19,
34,
35,
36,
37,
38,
39
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 13,
bottom 14,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 15,
bottom 12,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 8,
bottom 13,
below 25,
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
},
conformers {
{
x {
{ 80705, 10, -4 },
{ 30298, 10, -4 },
{ 1133, 10, -3 },
{ 4608, 10, -4 },
{ 43031, 10, -4 },
{ 43031, 10, -4 },
{ 89365, 10, -4 },
{ 22208, 10, -4 },
{ 30298, 10, -4 },
{ 17208, 10, -4 },
{ 29019, 10, -4 },
{ 17208, 10, -4 },
{ 14118, 10, -4 },
{ 27208, 10, -4 },
{ 22208, 10, -4 },
{ 33086, 10, -4 },
{ 14118, 10, -4 },
{ 27208, 10, -4 },
{ 33086, 10, -4 },
{ 72045, 10, -4 },
{ 80705, 10, -4 },
{ 11085, 10, -4 },
{ 13148, 10, -4 },
{ 33332, 10, -4 },
{ 27732, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 13852, 10, -4 },
{ 0, 10, 0 },
{ 8222, 10, -4 },
{ 46676, 10, -4 },
{ 32663, 10, -4 },
{ 22853, 10, -4 },
{ 75145, 10, -4 },
{ 66676, 10, -4 },
{ 68945, 10, -4 },
{ 74505, 10, -4 },
{ 80705, 10, -4 },
{ 86905, 10, -4 }
},
y {
{ 4145, 10, -3 },
{ 23561, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 7005, 10, -4 },
{ 61872, 10, -4 },
{ 4645, 10, -3 },
{ 39438, 10, -4 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 72052, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 596, 10, -3 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 62917, 10, -4 },
{ 4645, 10, -3 },
{ 3145, 10, -3 },
{ 1502, 10, -3 },
{ 29684, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 434, 10, -2 },
{ 1989, 10, -4 },
{ 77068, 10, -4 },
{ 727, 10, -2 },
{ 51819, 10, -4 },
{ 4955, 10, -3 },
{ 4108, 10, -3 },
{ 3145, 10, -3 },
{ 2525, 10, -3 },
{ 3145, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
8,
8,
9,
10,
10,
12,
13,
14,
15
},
aid2 {
9,
17,
18,
17,
18,
3,
4,
16,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 333, 10, 0 }
},
{
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 9
},
{
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 4
},
{
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 3
},
{
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 '00000371E073B8004000000000000000000000000001624000000000
00000000000000018000001E04180800000814E1830687100648160A2A000331344010800B1280
A01540008800008358020088201E40000F0802130000F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro
furan-2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolany
l]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy
-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmeth
ane"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-y
l]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan
-2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-
2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H12N4O5.C2H6OS/c9-6(16)7-10-2-12(11-7)8-5(15)4(
14)3(1-13)17-8;1-4(2)3/h2-5,8,13-15H,1H2,(H2,9,16);1-2H3/t3-,4-,5-,8-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PYZPARCHHWCUFX-UHSSARMYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.09470548"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C10H18N4O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CS(=O)C.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CS(=O)C.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O
)N"
},
{
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 { 18, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.09470548"
}
},
count {
heavy-atom 21,
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
}
}
}