PC-Compounds ::= {
{
id {
id cid 16211908
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
15,
16,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
39,
39,
40,
40
},
aid2 {
5,
11,
12,
17,
6,
13,
14,
18,
29,
32,
30,
31,
25,
26,
27,
55,
28,
56,
33,
59,
34,
60,
63,
64,
65,
66,
37,
38,
30,
35,
37,
32,
36,
38,
37,
41,
38,
42,
41,
67,
68,
42,
69,
70,
27,
29,
43,
28,
30,
44,
32,
45,
31,
46,
33,
47,
48,
34,
49,
50,
51,
52,
53,
54,
39,
57,
40,
58,
41,
61,
42,
62
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 5,
top 27,
bottom 29,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 30,
bottom 28,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 32,
bottom 25,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 26,
bottom 31,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 25,
bottom 33,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 19,
bottom 26,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 28,
bottom 34,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 20,
bottom 27,
below 50,
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
},
conformers {
{
x {
{ 15398, 10, -4 },
{ 116175, 10, -4 },
{ 30298, 10, -4 },
{ 83053, 10, -4 },
{ 1133, 10, -3 },
{ 108744, 10, -4 },
{ 4608, 10, -4 },
{ 102021, 10, -4 },
{ 43031, 10, -4 },
{ 7032, 10, -3 },
{ 19465, 10, -4 },
{ 6262, 10, -4 },
{ 123607, 10, -4 },
{ 122866, 10, -4 },
{ 108463, 10, -4 },
{ 39529, 10, -4 },
{ 24533, 10, -4 },
{ 109484, 10, -4 },
{ 91143, 10, -4 },
{ 22208, 10, -4 },
{ 99803, 10, -4 },
{ 30868, 10, -4 },
{ 91143, 10, -4 },
{ 22208, 10, -4 },
{ 17208, 10, -4 },
{ 99233, 10, -4 },
{ 14118, 10, -4 },
{ 96143, 10, -4 },
{ 27208, 10, -4 },
{ 91143, 10, -4 },
{ 86143, 10, -4 },
{ 22208, 10, -4 },
{ 33086, 10, -4 },
{ 80265, 10, -4 },
{ 82483, 10, -4 },
{ 13548, 10, -4 },
{ 99803, 10, -4 },
{ 30868, 10, -4 },
{ 82483, 10, -4 },
{ 13548, 10, -4 },
{ 91143, 10, -4 },
{ 22208, 10, -4 },
{ 11085, 10, -4 },
{ 103617, 10, -4 },
{ 9734, 10, -4 },
{ 93328, 10, -4 },
{ 33332, 10, -4 },
{ 85619, 10, -4 },
{ 80019, 10, -4 },
{ 27732, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 78556, 10, -4 },
{ 85838, 10, -4 },
{ 0, 10, 0 },
{ 99499, 10, -4 },
{ 77113, 10, -4 },
{ 8179, 10, -4 },
{ 46676, 10, -4 },
{ 66676, 10, -4 },
{ 77113, 10, -4 },
{ 8179, 10, -4 },
{ 15821, 10, -4 },
{ 1246, 10, -4 },
{ 129503, 10, -4 },
{ 128931, 10, -4 },
{ 85774, 10, -4 },
{ 96512, 10, -4 },
{ 16839, 10, -4 },
{ 27578, 10, -4 }
},
y {
{ 14151, 10, -4 },
{ 28623, 10, -4 },
{ 40888, 10, -4 },
{ 32224, 10, -4 },
{ 23287, 10, -4 },
{ 35314, 10, -4 },
{ 43978, 10, -4 },
{ 14623, 10, -4 },
{ 24332, 10, -4 },
{ 15669, 10, -4 },
{ 5016, 10, -4 },
{ 10084, 10, -4 },
{ 21932, 10, -4 },
{ 36054, 10, -4 },
{ 48102, 10, -4 },
{ 56765, 10, -4 },
{ 18219, 10, -4 },
{ 21192, 10, -4 },
{ 48102, 10, -4 },
{ 56765, 10, -4 },
{ 63102, 10, -4 },
{ 71765, 10, -4 },
{ 78102, 10, -4 },
{ 86765, 10, -4 },
{ 31377, 10, -4 },
{ 32224, 10, -4 },
{ 40888, 10, -4 },
{ 22714, 10, -4 },
{ 31377, 10, -4 },
{ 38102, 10, -4 },
{ 22714, 10, -4 },
{ 46765, 10, -4 },
{ 23287, 10, -4 },
{ 14623, 10, -4 },
{ 53102, 10, -4 },
{ 61765, 10, -4 },
{ 53102, 10, -4 },
{ 61765, 10, -4 },
{ 63102, 10, -4 },
{ 71765, 10, -4 },
{ 68102, 10, -4 },
{ 76765, 10, -4 },
{ 32347, 10, -4 },
{ 2784, 10, -3 },
{ 36504, 10, -4 },
{ 17189, 10, -4 },
{ 32347, 10, -4 },
{ 40917, 10, -4 },
{ 23683, 10, -4 },
{ 4958, 10, -3 },
{ 20569, 10, -4 },
{ 17327, 10, -4 },
{ 8663, 10, -4 },
{ 11905, 10, -4 },
{ 39829, 10, -4 },
{ 8959, 10, -4 },
{ 50002, 10, -4 },
{ 58665, 10, -4 },
{ 19316, 10, -4 },
{ 10653, 10, -4 },
{ 66202, 10, -4 },
{ 74865, 10, -4 },
{ 0, 10, 0 },
{ 13728, 10, -4 },
{ 23848, 10, -4 },
{ 34765, 10, -4 },
{ 81202, 10, -4 },
{ 81202, 10, -4 },
{ 89865, 10, -4 },
{ 89865, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
21,
21,
22,
22,
25,
26,
27,
28,
29,
30,
31,
32,
35,
36,
39,
40
},
aid2 {
35,
37,
36,
38,
37,
41,
38,
42,
5,
6,
7,
8,
33,
19,
34,
20,
39,
40,
41,
42
}
}
}
}
}
},
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 { 106, 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 16
},
{
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 10
},
{
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 8
},
{
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 '00000371E07BBE030000000000000000000000000001224000002040
00000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020000000000000000000000000000
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,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-
5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen
phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydrox
ymethyl)tetrahydrofuran-3-yl] 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 "[(2R,3R,4R,5R)-2-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-5
-(hydroxymethyl)-3-oxolanyl] dihydrogen
phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxy
methyl)-3-oxolanyl] 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 "[(2R,3R,4R,5R)-2-(4-amino-2-ox
opyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen
phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidi
n-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 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 "[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5
-(hydroxymethyl)oxolan-3-yl] dihydrogen
phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxy
methyl)oxolan-3-yl] 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 "[(2R,3R,4R,5R)-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)
-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen
phosphate;[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydro
xymethyl)-4-oxidanyl-oxolan-3-yl] 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 "[(2R,3R,4R,5R)-2-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy
-5-methylol-tetrahydrofuran-3-yl] dihydrogen
phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-methyl
ol-tetrahydrofuran-3-yl] 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/2C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-1
3)19-8)20-21(16,17)18;10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-
8/h2*1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t2*4-,6-,7-,8-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DSZXBLYFKPSDKQ-SGOXFDQRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "646.10370282"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H28N6O16P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "646.4"
},
{
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)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O.C1=CN(C(=O)N=C
1N)C2C(C(C(O2)CO)O)OP(=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 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)
O)O.C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=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 { 35, 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 "646.10370282"
}
},
count {
heavy-atom 42,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}