PC-Compounds ::= {
{
id {
id cid 69677226
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
19,
19,
19,
19,
21,
21,
21,
22,
22,
22
},
aid2 {
13,
14,
11,
29,
12,
30,
15,
32,
18,
20,
8,
14,
16,
17,
16,
17,
18,
20,
33,
12,
13,
23,
14,
24,
15,
25,
26,
27,
28,
31,
18,
20,
21,
34,
35,
22,
36,
37,
38,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 13,
bottom 12,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 15,
bottom 11,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 7,
below 26,
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,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 63031, 10, -4 },
{ 64842, 10, -4 },
{ 42208, 10, -4 },
{ 50298, 10, -4 },
{ 37208, 10, -4 },
{ 49019, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 53086, 10, -4 },
{ 50829, 10, -4 },
{ 54897, 10, -4 },
{ 56707, 10, -4 },
{ 5264, 10, -3 },
{ 40023, 10, -4 },
{ 33148, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 28222, 10, -4 },
{ 66676, 10, -4 },
{ 42853, 10, -4 },
{ 46522, 10, -4 },
{ 45689, 10, -4 },
{ 61014, 10, -4 },
{ 61847, 10, -4 },
{ 58304, 10, -4 },
{ 50118, 10, -4 },
{ 46976, 10, -4 }
},
y {
{ -29839, 10, -4 },
{ -4744, 10, -3 },
{ -26749, 10, -4 },
{ -46395, 10, -4 },
{ 8472, 10, -4 },
{ 25698, 10, -4 },
{ -13961, 10, -4 },
{ -8084, 10, -4 },
{ 1427, 10, -4 },
{ 18653, 10, -4 },
{ -3935, 10, -3 },
{ -29839, 10, -4 },
{ -3935, 10, -3 },
{ -23961, 10, -4 },
{ -4744, 10, -3 },
{ -8084, 10, -4 },
{ 1427, 10, -4 },
{ 9517, 10, -4 },
{ 35878, 10, -4 },
{ 26743, 10, -4 },
{ 43968, 10, -4 },
{ 53104, 10, -4 },
{ -44874, 10, -4 },
{ -23716, 10, -4 },
{ -3838, 10, -3 },
{ -21147, 10, -4 },
{ -50158, 10, -4 },
{ -534, 10, -2 },
{ -53104, 10, -4 },
{ -30898, 10, -4 },
{ -9999, 10, -4 },
{ -51411, 10, -4 },
{ 19301, 10, -4 },
{ 40338, 10, -4 },
{ 32411, 10, -4 },
{ 39509, 10, -4 },
{ 47436, 10, -4 },
{ 55626, 10, -4 },
{ 58768, 10, -4 },
{ 50582, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
7,
7,
8,
9,
9,
11,
12,
13,
14
},
aid2 {
8,
16,
17,
16,
17,
2,
3,
15,
7
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 422, 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 8
},
{
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 5
},
{
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 '00000371E073B8000000000000000000000000000001624000000000
00000000000000018000001E00180800000814E18306071006C816002A000331340010800B1280
A01540018800008358120088201E40000F1C22930000F030020000000000000000000000000000
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 "N-butanoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl
)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolany
l]-N-(1-oxobutyl)-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butanoyl-1-[(2S,3S,4R,5S<
/I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butanoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl
)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butanoyl-1-[(2S,3S,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxid
anyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butyryl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylol-tetrah
ydrofuran-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H18N4O6/c1-2-3-7(18)14-11(21)10-13-5-16(15-10)
12-9(20)8(19)6(4-17)22-12/h5-6,8-9,12,17,19-20H,2-4H2,1H3,(H,14,18,21)/t6-,8-,
9-,12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ASRRAPGOYOTWPF-GTBBIVDNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -8, 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 "314.12263431"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H18N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "314.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC(=O)NC(=O)C1=NN(C=N1)C2C(C(C(O2)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC(=O)NC(=O)C1=NN(C=N1)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)O
)O"
},
{
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 { 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 "314.12263431"
}
},
count {
heavy-atom 22,
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 1,
tautomers -1
}
}
}