PC-Compounds ::= {
{
id {
id cid 172915
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
7,
8,
9,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
21
},
aid2 {
5,
8,
9,
10,
16,
17,
14,
29,
15,
30,
18,
20,
21,
32,
35,
36,
17,
19,
20,
20,
22,
22,
33,
34,
15,
16,
23,
17,
24,
18,
25,
26,
27,
28,
21,
31,
22
},
order {
single,
single,
single,
double,
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 15,
bottom 16,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 17,
bottom 14,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 14,
bottom 18,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 11,
bottom 15,
below 26,
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
},
conformers {
{
x {
{ 69391, 10, -4 },
{ 5078, 10, -3 },
{ 31812, 10, -4 },
{ 25089, 10, -4 },
{ 63513, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 75269, 10, -4 },
{ 77481, 10, -4 },
{ 61301, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3769, 10, -3 },
{ 346, 10, -2 },
{ 4769, 10, -3 },
{ 4269, 10, -3 },
{ 53568, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 31566, 10, -4 },
{ 3363, 10, -3 },
{ 53814, 10, -4 },
{ 48214, 10, -4 },
{ 47995, 10, -4 },
{ 55277, 10, -4 },
{ 34334, 10, -4 },
{ 20482, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 3732, 10, -3 },
{ 81435, 10, -4 },
{ 76833, 10, -4 }
},
y {
{ -32767, 10, -4 },
{ -8121, 10, -4 },
{ -25722, 10, -4 },
{ -5031, 10, -4 },
{ -24676, 10, -4 },
{ 7757, 10, -4 },
{ 27757, 10, -4 },
{ -40857, 10, -4 },
{ -26889, 10, -4 },
{ -38644, 10, -4 },
{ 7757, 10, -4 },
{ 22757, 10, -4 },
{ 37757, 10, -4 },
{ -17632, 10, -4 },
{ -8121, 10, -4 },
{ -17632, 10, -4 },
{ -2243, 10, -4 },
{ -25722, 10, -4 },
{ 12757, 10, -4 },
{ 12757, 10, -4 },
{ 22757, 10, -4 },
{ 27757, 10, -4 },
{ -16662, 10, -4 },
{ -1997, 10, -4 },
{ -16662, 10, -4 },
{ 572, 10, -4 },
{ -2844, 10, -3 },
{ -31682, 10, -4 },
{ -31386, 10, -4 },
{ -9179, 10, -4 },
{ 9657, 10, -4 },
{ 24657, 10, -4 },
{ 40857, 10, -4 },
{ 40857, 10, -4 },
{ -40209, 10, -4 },
{ -20723, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
14,
15,
16,
17,
19,
21
},
aid2 {
19,
20,
20,
22,
3,
4,
18,
11,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 573, 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 "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371C0733C020000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006010003400710A840026674848000010000
000000000800108310020080000E4000070602130000F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxo-pyrimidin-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 "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxo-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 "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-amino-5-hy
droxy-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxopyrimidin-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 "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-azanyl-5-oxidanyl-2-oxidanylidene-pyri
midin-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 "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-keto-pyrimidin-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 "2021.10.14"
},
value sval "InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)
4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/t4-,5-,
6-,8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QONOHPMEMVHOPP-UAKXSSHOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.04676603"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H14N3O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O
)O)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 "2021.10.14"
},
value fval { 195, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.04676603"
}
},
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 18
}
}
}