PC-Compounds ::= {
{
id {
id cid 70949681
},
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
},
element {
p,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25
},
aid2 {
5,
7,
8,
12,
14,
17,
15,
33,
16,
34,
18,
23,
24,
46,
21,
26,
17,
21,
22,
19,
20,
21,
26,
44,
15,
18,
27,
16,
28,
17,
29,
30,
31,
32,
23,
35,
36,
24,
37,
38,
25,
39,
40,
41,
42,
43,
26,
45
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 15,
bottom 18,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 16,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 17,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 11,
bottom 16,
below 30,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 86543, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 59529, 10, -4 },
{ 42208, 10, -4 },
{ 42208, 10, -4 },
{ 74787, 10, -4 },
{ 50868, 10, -4 },
{ 47208, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 84732, 10, -4 },
{ 7072, 10, -3 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 9061, 10, -3 },
{ 76598, 10, -4 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 53332, 10, -4 },
{ 31085, 10, -4 },
{ 33148, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 90305, 10, -4 },
{ 83023, 10, -4 },
{ 6558, 10, -3 },
{ 66413, 10, -4 },
{ 28179, 10, -4 },
{ 9575, 10, -3 },
{ 94917, 10, -4 },
{ 71025, 10, -4 },
{ 78306, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 76351, 10, -4 }
},
y {
{ -22604, 10, -4 },
{ 2042, 10, -4 },
{ -15559, 10, -4 },
{ 5132, 10, -4 },
{ -14514, 10, -4 },
{ -46874, 10, -4 },
{ -16726, 10, -4 },
{ -28482, 10, -4 },
{ 1792, 10, -3 },
{ 4792, 10, -3 },
{ 1792, 10, -3 },
{ -30694, 10, -4 },
{ 3292, 10, -3 },
{ -7469, 10, -4 },
{ -7469, 10, -4 },
{ 2042, 10, -4 },
{ 792, 10, -3 },
{ -15559, 10, -4 },
{ -29649, 10, -4 },
{ -3983, 10, -3 },
{ 2292, 10, -3 },
{ 2292, 10, -3 },
{ -37739, 10, -4 },
{ -4792, 10, -3 },
{ 3292, 10, -3 },
{ 3792, 10, -3 },
{ -6499, 10, -4 },
{ -6499, 10, -4 },
{ 8165, 10, -4 },
{ 10734, 10, -4 },
{ -18277, 10, -4 },
{ -21519, 10, -4 },
{ -21223, 10, -4 },
{ 983, 10, -4 },
{ -26931, 10, -4 },
{ -23689, 10, -4 },
{ -36362, 10, -4 },
{ -44289, 10, -4 },
{ 1982, 10, -3 },
{ -41206, 10, -4 },
{ -33279, 10, -4 },
{ -50638, 10, -4 },
{ -5388, 10, -3 },
{ 3602, 10, -3 },
{ 3602, 10, -3 },
{ -1056, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
wavy,
wedge-down,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
13,
14,
15,
16,
17,
22,
25
},
aid2 {
21,
22,
21,
26,
18,
3,
4,
11,
25,
26
}
}
}
}
}
},
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 { 638, 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 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 4
},
{
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 '00000371E0733C020000000000000000000000000001200000002C40
00000000000000000000001E00108820000814E18006010003C007108840215650808000000002
000800000800408310020080000F40000F17229300C0F030020000000000000000000000000000
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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahy
drofuran-2-yl]methoxy-morpholino-phosphinic acid"
},
{
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 "[(2R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxola
nyl]methoxy-(4-morpholinyl)phosphinic acid"
},
{
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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dih
ydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid"
},
{
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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2
-yl]methoxy-morpholin-4-ylphosphinic acid"
},
{
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,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(
oxidanyl)oxolan-2-yl]methoxy-morpholin-4-yl-phosphinic acid"
},
{
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 "[(2R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methoxy-morpholino-phosphinic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H20N3O9P/c17-9-1-2-16(13(20)14-9)12-11(19)10(1
8)8(25-12)7-24-26(21,22)15-3-5-23-6-4-15/h1-2,8,10-12,18-19H,3-7H2,(H,21,22)(H
,14,17,20)/t8-,10?,11?,12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AJFNOZWHVDTKIH-OZOYIQBDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -33, 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 "393.09371622"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H20N3O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COCCN1P(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)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 "C1COCCN1P(=O)(O)OC[C@@H]2C(C([C@@H](O2)N3C=CC(=O)NC3=O)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 { 158, 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 "393.09371622"
}
},
count {
heavy-atom 26,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}