PC-Compounds ::= {
{
id {
id cid 57036806
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
16,
16
},
aid2 {
15,
12,
13,
11,
24,
10,
25,
14,
26,
17,
8,
13,
15,
16,
15,
17,
27,
11,
12,
19,
13,
18,
14,
20,
21,
22,
23,
17,
28
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 11,
bottom 12,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 13,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 14,
bottom 10,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 7,
below 21,
parity counterclockwise,
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
},
conformers {
{
x {
{ 24888, 10, -4 },
{ 50298, 10, -4 },
{ 24608, 10, -4 },
{ 3133, 10, -3 },
{ 63031, 10, -4 },
{ 42208, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 33548, 10, -4 },
{ 50868, 10, -4 },
{ 42208, 10, -4 },
{ 29734, 10, -4 },
{ 31085, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 2, 10, 0 },
{ 33852, 10, -4 },
{ 66676, 10, -4 },
{ 28179, 10, -4 },
{ 56238, 10, -4 }
},
y {
{ 4571, 10, -4 },
{ -11307, 10, -4 },
{ -8216, 10, -4 },
{ -28907, 10, -4 },
{ -27862, 10, -4 },
{ 34571, 10, -4 },
{ 4571, 10, -4 },
{ 9571, 10, -4 },
{ 19571, 10, -4 },
{ -20817, 10, -4 },
{ -11307, 10, -4 },
{ -20817, 10, -4 },
{ -5429, 10, -4 },
{ -28907, 10, -4 },
{ 9571, 10, -4 },
{ 19571, 10, -4 },
{ 24571, 10, -4 },
{ -15691, 10, -4 },
{ -19847, 10, -4 },
{ -19847, 10, -4 },
{ -2614, 10, -4 },
{ -31625, 10, -4 },
{ -34867, 10, -4 },
{ -12365, 10, -4 },
{ -34571, 10, -4 },
{ -32878, 10, -4 },
{ 22671, 10, -4 },
{ 22671, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-up,
wedge-up,
aromatic
},
aid1 {
7,
7,
8,
9,
9,
10,
11,
12,
13,
16
},
aid2 {
8,
15,
16,
15,
17,
4,
3,
14,
7,
17
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 376, 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 7
},
{
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 4
},
{
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 2
},
{
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 '00000371C07338004000000000000000000000000001200000002000
00000000000000000000001E04180800000814E18006010002C006002C00113110001000000000
091400000800008310020080000E40001F1902130000F030020000000000000000000000000000
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 "2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-
2-yl]-3-thioxo-1,2,4-triazin-5-one"
},
{
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 "2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3-s
ulfanylidene-1,2,4-triazin-5-one"
},
{
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 "2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)ox
olan-2-yl]-3-sulfanylidene-1,2,4-triazin-5-one"
},
{
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 "2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-s
ulfanylidene-1,2,4-triazin-5-one"
},
{
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 "2-[(2S,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]
-3-sulfanylidene-1,2,4-triazin-5-one"
},
{
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 "2-[(2S,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-
3-thioxo-1,2,4-triazin-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C8H11N3O5S/c12-2-3-5(14)6(15)7(16-3)11-8(17)10-4(
13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,17)/t3-,5?,6?,7-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TVCBDTCUOVDLNZ-PZBLXEGBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -15, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "261.04194163"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H11N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "261.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NN(C(=S)NC1=O)C2C(C(C(O2)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NN(C(=S)NC1=O)[C@@H]2C(C([C@@H](O2)CO)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 "2021.05.07"
},
value fval { 147, 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 "261.04194163"
}
},
count {
heavy-atom 17,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}