PC-Compounds ::= {
{
id {
id cid 71008624
},
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
},
element {
p,
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,
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,
4,
5,
6,
7,
8,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
23,
23,
24,
24,
26,
26,
26,
27,
27,
28,
28,
29,
29
},
aid2 {
5,
7,
8,
9,
19,
20,
17,
36,
18,
37,
21,
22,
49,
50,
25,
27,
51,
28,
52,
29,
53,
20,
22,
23,
22,
25,
39,
26,
47,
48,
18,
19,
30,
20,
31,
21,
32,
33,
34,
35,
24,
38,
25,
40,
27,
28,
29,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 3,
top 18,
bottom 19,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 20,
bottom 17,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 17,
bottom 21,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 14,
bottom 18,
below 33,
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
},
conformers {
{
x {
{ 105629, 10, -4 },
{ 87018, 10, -4 },
{ 6805, 10, -3 },
{ 61327, 10, -4 },
{ 99751, 10, -4 },
{ 96248, 10, -4 },
{ 111506, 10, -4 },
{ 113719, 10, -4 },
{ 97538, 10, -4 },
{ 78928, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 78928, 10, -4 },
{ 87588, 10, -4 },
{ 5369, 10, -4 },
{ 73928, 10, -4 },
{ 70838, 10, -4 },
{ 83928, 10, -4 },
{ 78928, 10, -4 },
{ 89806, 10, -4 },
{ 87588, 10, -4 },
{ 70268, 10, -4 },
{ 70268, 10, -4 },
{ 78928, 10, -4 },
{ 1403, 10, -3 },
{ 1903, 10, -3 },
{ 2269, 10, -3 },
{ 903, 10, -3 },
{ 67804, 10, -4 },
{ 66454, 10, -4 },
{ 90051, 10, -4 },
{ 73404, 10, -4 },
{ 84233, 10, -4 },
{ 91514, 10, -4 },
{ 70572, 10, -4 },
{ 5672, 10, -3 },
{ 64898, 10, -4 },
{ 92957, 10, -4 },
{ 64898, 10, -4 },
{ 23779, 10, -4 },
{ 23779, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 428, 10, -3 },
{ 428, 10, -3 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 117673, 10, -4 },
{ 113071, 10, -4 },
{ 1713, 10, -3 },
{ 3672, 10, -3 },
{ 1093, 10, -3 }
},
y {
{ 809, 10, -3 },
{ 32736, 10, -4 },
{ 15135, 10, -4 },
{ 35826, 10, -4 },
{ 1618, 10, -3 },
{ 48614, 10, -4 },
{ 0, 10, 0 },
{ 13968, 10, -4 },
{ 2212, 10, -4 },
{ 78614, 10, -4 },
{ 21986, 10, -4 },
{ 39307, 10, -4 },
{ 56627, 10, -4 },
{ 48614, 10, -4 },
{ 63614, 10, -4 },
{ 34307, 10, -4 },
{ 23225, 10, -4 },
{ 32736, 10, -4 },
{ 23225, 10, -4 },
{ 38614, 10, -4 },
{ 15135, 10, -4 },
{ 53614, 10, -4 },
{ 53614, 10, -4 },
{ 63614, 10, -4 },
{ 68614, 10, -4 },
{ 39307, 10, -4 },
{ 30647, 10, -4 },
{ 44307, 10, -4 },
{ 47967, 10, -4 },
{ 24195, 10, -4 },
{ 28352, 10, -4 },
{ 24195, 10, -4 },
{ 41428, 10, -4 },
{ 12417, 10, -4 },
{ 9175, 10, -4 },
{ 9471, 10, -4 },
{ 31677, 10, -4 },
{ 50514, 10, -4 },
{ 66714, 10, -4 },
{ 66714, 10, -4 },
{ 26661, 10, -4 },
{ 34632, 10, -4 },
{ 49056, 10, -4 },
{ 49056, 10, -4 },
{ 51952, 10, -4 },
{ 43982, 10, -4 },
{ 37407, 10, -4 },
{ 28107, 10, -4 },
{ 648, 10, -4 },
{ 20134, 10, -4 },
{ 16617, 10, -4 },
{ 42407, 10, -4 },
{ 61997, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
15,
17,
18,
19,
20,
23,
24
},
aid2 {
22,
23,
22,
25,
3,
4,
21,
14,
24,
25
}
}
}
}
}
},
charge 0,
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 { 571, 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 13
},
{
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 9
},
{
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 7
},
{
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
00000000000000000000001E00100820000C9CE18006010003C007108840215650808000000002
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 "2-amino-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-5
-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-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-amino-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-5
-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate"
},
{
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-amino-2-(hydroxymethyl)propane-1,3-diol;[(2R,3
S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-y
l]methyl dihydrogen phosphate"
},
{
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-amino-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-5
-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate"
},
{
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-azanyl-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-
5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl
dihydrogen phosphate"
},
{
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-amino-2-methylol-propane-1,3-diol;[(2R,3S,4R,5R)-5-(2,4-
diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen
phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H13N2O9P.C4H11NO3/c12-5-1-2-11(9(15)10-5)8-7(14
)6(13)4(20-8)3-19-21(16,17)18;5-4(1-6,2-7)3-8/h1-2,4,6-8,13-14H,3H2,(H,10,12,1
5)(H2,16,17,18);6-8H,1-3,5H2/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 "YZSZOGCENRUURL-IAIGYFSYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.10976021"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H24N3O12P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O.C(C(CO)(CO)N)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=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)
O)O.C(C(CO)(CO)N)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 { 253, 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 "445.10976021"
}
},
count {
heavy-atom 29,
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 2,
tautomers -1
}
}
}