PC-Compounds ::= {
{
id {
id cid 70592570
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
p,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
26,
26,
27,
27,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
40
},
aid2 {
4,
9,
10,
12,
22,
24,
21,
49,
25,
28,
31,
66,
32,
67,
33,
68,
69,
70,
34,
37,
76,
38,
77,
39,
78,
41,
83,
41,
24,
27,
28,
28,
34,
59,
40,
81,
82,
22,
23,
42,
25,
43,
24,
44,
45,
46,
47,
48,
29,
31,
32,
33,
30,
50,
35,
51,
52,
34,
36,
53,
54,
55,
56,
57,
58,
60,
61,
62,
63,
64,
65,
38,
39,
71,
72,
73,
74,
75,
41,
79,
80
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 21,
above 3,
top 23,
bottom 22,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 21,
bottom 25,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 18,
bottom 23,
below 46,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 49391, 10, -4 },
{ 3078, 10, -3 },
{ 11812, 10, -4 },
{ 43513, 10, -4 },
{ 4001, 10, -3 },
{ 104125, 10, -4 },
{ 121445, 10, -4 },
{ 86804, 10, -4 },
{ 55269, 10, -4 },
{ 57481, 10, -4 },
{ 2269, 10, -3 },
{ 41301, 10, -4 },
{ 104125, 10, -4 },
{ 121445, 10, -4 },
{ 86804, 10, -4 },
{ 91134, 10, -4 },
{ 99794, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 117115, 10, -4 },
{ 1769, 10, -3 },
{ 2769, 10, -3 },
{ 146, 10, -2 },
{ 2269, 10, -3 },
{ 33568, 10, -4 },
{ 104125, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 109125, 10, -4 },
{ 1403, 10, -3 },
{ 99125, 10, -4 },
{ 112785, 10, -4 },
{ 95464, 10, -4 },
{ 2269, 10, -3 },
{ 104125, 10, -4 },
{ 5369, 10, -4 },
{ 104125, 10, -4 },
{ 112785, 10, -4 },
{ 95464, 10, -4 },
{ 108455, 10, -4 },
{ 99794, 10, -4 },
{ 20505, 10, -4 },
{ 33814, 10, -4 },
{ 115, 10, -2 },
{ 8936, 10, -4 },
{ 28214, 10, -4 },
{ 27995, 10, -4 },
{ 35277, 10, -4 },
{ 5646, 10, -4 },
{ 866, 10, -3 },
{ 113874, 10, -4 },
{ 113874, 10, -4 },
{ 94375, 10, -4 },
{ 94375, 10, -4 },
{ 11677, 10, -3 },
{ 1088, 10, -2 },
{ 91479, 10, -4 },
{ 9945, 10, -3 },
{ 3672, 10, -3 },
{ 98755, 10, -4 },
{ 101025, 10, -4 },
{ 109494, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 101025, 10, -4 },
{ 126814, 10, -4 },
{ 81435, 10, -4 },
{ 61435, 10, -4 },
{ 56833, 10, -4 },
{ 109494, 10, -4 },
{ 11677, 10, -3 },
{ 1088, 10, -2 },
{ 9945, 10, -3 },
{ 91479, 10, -4 },
{ 98755, 10, -4 },
{ 126814, 10, -4 },
{ 81435, 10, -4 },
{ 11244, 10, -3 },
{ 104469, 10, -4 },
{ 122484, 10, -4 },
{ 117115, 10, -4 },
{ 85765, 10, -4 }
},
y {
{ 32773, 10, -4 },
{ 57418, 10, -4 },
{ 39818, 10, -4 },
{ 40863, 10, -4 },
{ 73296, 10, -4 },
{ 8286, 10, -3 },
{ 65539, 10, -4 },
{ 65539, 10, -4 },
{ 24682, 10, -4 },
{ 3865, 10, -3 },
{ 103296, 10, -4 },
{ 26895, 10, -4 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 123229, 10, -4 },
{ 108229, 10, -4 },
{ 73296, 10, -4 },
{ 88296, 10, -4 },
{ 118229, 10, -4 },
{ 47908, 10, -4 },
{ 47908, 10, -4 },
{ 57418, 10, -4 },
{ 63296, 10, -4 },
{ 39818, 10, -4 },
{ 65539, 10, -4 },
{ 78296, 10, -4 },
{ 78296, 10, -4 },
{ 56879, 10, -4 },
{ 88296, 10, -4 },
{ 742, 10, -2 },
{ 70539, 10, -4 },
{ 60539, 10, -4 },
{ 93296, 10, -4 },
{ 48219, 10, -4 },
{ 93296, 10, -4 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 123229, 10, -4 },
{ 118229, 10, -4 },
{ 42383, 10, -4 },
{ 48878, 10, -4 },
{ 62788, 10, -4 },
{ 54896, 10, -4 },
{ 66111, 10, -4 },
{ 371, 10, -2 },
{ 33858, 10, -4 },
{ 40466, 10, -4 },
{ 75196, 10, -4 },
{ 52894, 10, -4 },
{ 60864, 10, -4 },
{ 78185, 10, -4 },
{ 70214, 10, -4 },
{ 75289, 10, -4 },
{ 75289, 10, -4 },
{ 5579, 10, -3 },
{ 5579, 10, -3 },
{ 91396, 10, -4 },
{ 51319, 10, -4 },
{ 4285, 10, -3 },
{ 45119, 10, -4 },
{ 98666, 10, -4 },
{ 96396, 10, -4 },
{ 87927, 10, -4 },
{ 88229, 10, -4 },
{ 68639, 10, -4 },
{ 62439, 10, -4 },
{ 25331, 10, -4 },
{ 44817, 10, -4 },
{ 1, 10, 0 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 0, 10, 0 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ 127979, 10, -4 },
{ 127979, 10, -4 },
{ 121329, 10, -4 },
{ 112029, 10, -4 },
{ 120129, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
21,
22,
24,
27,
30
},
aid2 {
27,
28,
28,
34,
3,
25,
18,
30,
34
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 658, 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 17
},
{
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 12
},
{
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 11
},
{
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 '00000371F07B3E020000000000000000000000000001200000002000
00000000000000000000001E00100820000E14E18006030803C00710884201D658808000000000
000000818800408310020081000E40000F07220300C0B030020900000000000000000000000000
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-aminoacetic
acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;glycerol;[(2R,3S,5R)-3-hydroxy
-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen
phosphate"
},
{
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-aminoacetic
acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-met
hyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl dihydrogen
phosphate;propane-1,2,3-triol"
},
{
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-aminoacetic
acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen
phosphate;propane-1,2,3-triol"
},
{
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-aminoacetic
acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-met
hyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen
phosphate;propane-1,2,3-triol"
},
{
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-azanylethanoic
acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,5R)-5-[5-methyl-2,4-bi
s(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen
phosphate;propane-1,2,3-triol"
},
{
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-aminoacetic
acid;[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrof
uran-2-yl]methyl dihydrogen
phosphate;2-ethyl-2-methylol-propane-1,3-diol;glycerol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H15N2O8P.C6H14O3.C3H8O3.C2H5NO2/c1-5-3-12(10(1
5)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;1-2-6(3-7,4-8)5-9;4-1-3(6)2-5;3-1
-2(4)5/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);7-9H,2-5H2,1H3;3-6H,1-2H
2;1,3H2,(H,4,5)/t6-,7+,8+;;;/m0.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AWNMBFNWLYITDO-SPSULGLQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "623.23026926"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H42N3O16P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "623.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CO)(CO)CO.CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O.C(
C(CO)O)O.C(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CO)(CO)CO.CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP
(=O)(O)O)O.C(C(CO)O)O.C(C(=O)O)N"
},
{
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 { 33, 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 "623.23026926"
}
},
count {
heavy-atom 41,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}