PC-Compounds ::= {
{
id {
id cid 22795084
},
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 {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
18,
19,
19,
20,
21,
21,
21,
23,
23,
23
},
aid2 {
14,
15,
12,
18,
13,
30,
16,
20,
17,
18,
20,
9,
15,
17,
19,
17,
22,
22,
38,
39,
13,
14,
24,
15,
25,
16,
26,
27,
28,
29,
21,
22,
31,
23,
32,
33,
34,
35,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
double,
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 12,
above 2,
top 13,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 15,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 16,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 8,
bottom 13,
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
},
conformers {
{
x {
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 24888, 10, -4 },
{ 45343, 10, -4 },
{ 64842, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 33548, 10, -4 },
{ 35398, 10, -4 },
{ 50868, 10, -4 },
{ 68909, 10, -4 },
{ 2952, 10, -3 },
{ 42208, 10, -4 },
{ 78854, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 2, 10, 0 },
{ 56238, 10, -4 },
{ 24504, 10, -4 },
{ 25876, 10, -4 },
{ 34536, 10, -4 },
{ 79502, 10, -4 },
{ 8502, 10, -3 },
{ 78206, 10, -4 },
{ 47578, 10, -4 },
{ 36839, 10, -4 }
},
y {
{ -7076, 10, -4 },
{ -24676, 10, -4 },
{ -3986, 10, -4 },
{ -23631, 10, -4 },
{ 8802, 10, -4 },
{ -34857, 10, -4 },
{ -40857, 10, -4 },
{ 8802, 10, -4 },
{ 13802, 10, -4 },
{ 23802, 10, -4 },
{ 38802, 10, -4 },
{ -16586, 10, -4 },
{ -7076, 10, -4 },
{ -16586, 10, -4 },
{ -1198, 10, -4 },
{ -24676, 10, -4 },
{ 13802, 10, -4 },
{ -33812, 10, -4 },
{ 23802, 10, -4 },
{ -31721, 10, -4 },
{ -41902, 10, -4 },
{ 28802, 10, -4 },
{ -30676, 10, -4 },
{ -15616, 10, -4 },
{ -1146, 10, -3 },
{ -15616, 10, -4 },
{ 1617, 10, -4 },
{ -27394, 10, -4 },
{ -30636, 10, -4 },
{ -8134, 10, -4 },
{ 26902, 10, -4 },
{ -38258, 10, -4 },
{ -46918, 10, -4 },
{ -45546, 10, -4 },
{ -36842, 10, -4 },
{ -30028, 10, -4 },
{ -2451, 10, -3 },
{ 41902, 10, -4 },
{ 41902, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic
},
aid1 {
8,
8,
9,
10,
10,
12,
13,
14,
15,
19
},
aid2 {
9,
17,
19,
17,
22,
2,
3,
16,
8,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 576, 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 2
},
{
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 6
},
{
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 '00000371E073B8000000000000000000000000000001200000002000
00000000000000000000001E00180800000814E18006030802400600280012B13C001000010000
001600001800008310020080000E4000071E02130000F0300A0000000000000000000000000000
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 "[(2R,3S,4S,5R)-3-acetoxy-5-(5-amino-3-oxo-1,2,4-triazin-2-
yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl acetate"
},
{
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 "acetic acid
[(2R,3S,4S,5R)-3-acetyloxy-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-hydroxy-2-o
xolanyl]methyl ester"
},
{
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 "[(2R,3S,4S,5R)-3-acetyloxy-5-(
5-amino-3-oxo-1,2,4-triazin-2-yl)-4-hydroxyoxolan-2-yl]methyl acetate"
},
{
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 "[(2R,3S,4S,5R)-3-acetyloxy-5-(5-amino-3-oxo-1,2,4-triazin-
2-yl)-4-hydroxyoxolan-2-yl]methyl acetate"
},
{
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 "[(2R,3S,4S,5R)-3-acetyloxy-5-(5-azanyl-3-oxidanylidene-1,2
,4-triazin-2-yl)-4-oxidanyl-oxolan-2-yl]methyl ethanoate"
},
{
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 "acetic acid
[(2R,3S,4S,5R)-3-acetoxy-5-(5-amino-3-keto-1,2,4-triazin-2-yl)-4-hydroxy-tetr
ahydrofuran-2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H16N4O7/c1-5(17)21-4-7-10(22-6(2)18)9(19)11(23
-7)16-12(20)15-8(13)3-14-16/h3,7,9-11,19H,4H2,1-2H3,(H2,13,15,20)/t7-,9+,10-,1
1-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YDDKSDBEOIRVOM-APHKKCJPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -11, 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 "328.10189886"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H16N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC1C(C(C(O1)N2C(=O)N=C(C=N2)N)O)OC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C(=O)N=C(C=N2)N)O)
OC(=O)C"
},
{
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 { 153, 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 "328.10189886"
}
},
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 1,
tautomers -1
}
}
}