PC-Compounds ::= {
{
id {
id cid 68903598
},
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 12,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
27,
27
},
aid2 {
8,
9,
10,
21,
17,
18,
15,
38,
16,
39,
19,
50,
21,
53,
25,
54,
55,
28,
20,
22,
23,
24,
17,
25,
26,
25,
28,
51,
16,
17,
29,
18,
30,
31,
19,
32,
33,
34,
21,
35,
36,
37,
40,
41,
42,
43,
44,
45,
46,
47,
48,
27,
49,
28,
52
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 17,
bottom 16,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 18,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 13,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 16,
bottom 19,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 6,
bottom 20,
below 37,
parity any,
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 1403, 10, -3 },
{ 33981, 10, -4 },
{ 829, 10, -3 },
{ 15013, 10, -4 },
{ 46714, 10, -4 },
{ 2269, 10, -3 },
{ 43211, 10, -4 },
{ 5369, 10, -4 },
{ 903, 10, -3 },
{ 1903, 10, -3 },
{ 2589, 10, -3 },
{ 4001, 10, -3 },
{ 2589, 10, -3 },
{ 34551, 10, -4 },
{ 178, 10, -2 },
{ 2089, 10, -3 },
{ 2589, 10, -3 },
{ 3089, 10, -3 },
{ 36768, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 4501, 10, -3 },
{ 3501, 10, -3 },
{ 34551, 10, -4 },
{ 1723, 10, -3 },
{ 1723, 10, -3 },
{ 2589, 10, -3 },
{ 13416, 10, -4 },
{ 14767, 10, -4 },
{ 20366, 10, -4 },
{ 37014, 10, -4 },
{ 31196, 10, -4 },
{ 38477, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 28059, 10, -4 },
{ 3682, 10, -4 },
{ 17534, 10, -4 },
{ 51771, 10, -4 },
{ 5404, 10, -3 },
{ 45571, 10, -4 },
{ 39641, 10, -4 },
{ 4811, 10, -3 },
{ 5038, 10, -3 },
{ 4038, 10, -3 },
{ 3191, 10, -3 },
{ 29641, 10, -4 },
{ 11861, 10, -4 },
{ 50358, 10, -4 },
{ 3992, 10, -3 },
{ 11861, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 283, 10, -3 }
},
y {
{ 903, 10, -3 },
{ 7162, 10, -3 },
{ 7471, 10, -3 },
{ 54019, 10, -4 },
{ 55064, 10, -4 },
{ 2403, 10, -3 },
{ 87498, 10, -4 },
{ 403, 10, -3 },
{ 1769, 10, -3 },
{ 369, 10, -4 },
{ 117498, 10, -4 },
{ 1403, 10, -3 },
{ 87498, 10, -4 },
{ 102498, 10, -4 },
{ 7162, 10, -3 },
{ 62109, 10, -4 },
{ 77498, 10, -4 },
{ 62109, 10, -4 },
{ 54019, 10, -4 },
{ 903, 10, -3 },
{ 1403, 10, -3 },
{ 1903, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 92498, 10, -4 },
{ 92498, 10, -4 },
{ 102498, 10, -4 },
{ 107498, 10, -4 },
{ 67236, 10, -4 },
{ 63079, 10, -4 },
{ 80312, 10, -4 },
{ 63079, 10, -4 },
{ 51301, 10, -4 },
{ 48059, 10, -4 },
{ 428, 10, -3 },
{ 428, 10, -3 },
{ 1713, 10, -3 },
{ 70561, 10, -4 },
{ 48355, 10, -4 },
{ 1366, 10, -3 },
{ 2213, 10, -3 },
{ 24399, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 2579, 10, -3 },
{ 28059, 10, -4 },
{ 1959, 10, -3 },
{ 89398, 10, -4 },
{ 50048, 10, -4 },
{ 105598, 10, -4 },
{ 105598, 10, -4 },
{ 2713, 10, -3 },
{ 713, 10, -3 },
{ 1769, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
16,
17,
18,
21,
26,
27
},
aid2 {
25,
26,
25,
28,
3,
4,
13,
19,
6,
27,
28
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 54, 10, 1 }
},
{
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 10
},
{
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 7
},
{
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 5
},
{
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 '00000371E0733C020000000000000000000000000001200000002000
00000000000000000000001E08100820000814E98006030003C006108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro
furan-2-yl]pyrimidine-2,4-dione;(2-hydroxy-2-phosphono-ethyl)-trimethyl-ammoni
um"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolany
l]pyrimidine-2,4-dione;(2-hydroxy-2-phosphonoethyl)-trimethylammonium"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy
-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(2-hydroxy-2-phosphonoethyl
)-trimethylazanium"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-y
l]pyrimidine-2,4-dione;(2-hydroxy-2-phosphonoethyl)-trimethylazanium"
},
{
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 "1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan
-2-yl]pyrimidine-2,4-dione;trimethyl-(2-oxidanyl-2-phosphono-ethyl)azanium"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-
2-yl]pyrimidine-2,4-quinone;(2-hydroxy-2-phosphono-ethyl)-trimethyl-ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H12N2O6.C5H14NO4P/c12-3-4-6(14)7(15)8(17-4)11-2
-1-5(13)10-9(11)16;1-6(2,3)4-5(7)11(8,9)10/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,1
6);5,7H,4H2,1-3H3,(H-,8,9,10)/p+1/t4-,6-,7-,8-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AGCVEGRWDDKLMK-IAIGYFSYSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.14340606"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H27N3O10P+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[N+](C)(C)CC(O)P(=O)(O)O.C1=CN(C(=O)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 "C[N+](C)(C)CC(O)P(=O)(O)O.C1=CN(C(=O)NC1=O)[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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 197, 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 "428.14340606"
}
},
count {
heavy-atom 28,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}