PC-Compounds ::= {
{
id {
id cid 443199
},
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
},
element {
p,
p,
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,
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,
5,
6,
8,
9,
9,
10,
11,
11,
12,
14,
14,
15,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32
},
aid2 {
6,
7,
12,
13,
7,
8,
15,
16,
22,
23,
20,
40,
21,
41,
24,
30,
27,
52,
26,
28,
53,
54,
31,
57,
58,
23,
25,
26,
26,
33,
33,
55,
56,
21,
22,
34,
23,
35,
24,
36,
37,
38,
39,
29,
42,
28,
31,
32,
30,
43,
33,
44,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 4,
top 21,
bottom 22,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 23,
bottom 20,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 20,
bottom 24,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 17,
bottom 21,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 31,
bottom 28,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 27,
bottom 30,
below 43,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 84732, 10, -4 },
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 74787, 10, -4 },
{ 94677, 10, -4 },
{ 124469, 10, -4 },
{ 59529, 10, -4 },
{ 114568, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 132201, 10, -4 },
{ 85778, 10, -4 },
{ 83687, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 42208, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 33548, 10, -4 },
{ 50868, 10, -4 },
{ 116378, 10, -4 },
{ 110501, 10, -4 },
{ 33548, 10, -4 },
{ 100555, 10, -4 },
{ 122256, 10, -4 },
{ 108288, 10, -4 },
{ 42208, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 28179, 10, -4 },
{ 116667, 10, -4 },
{ 28179, 10, -4 },
{ 94983, 10, -4 },
{ 102264, 10, -4 },
{ 116684, 10, -4 },
{ 123965, 10, -4 },
{ 104644, 10, -4 },
{ 103272, 10, -4 },
{ 111932, 10, -4 },
{ 130133, 10, -4 },
{ 120734, 10, -4 },
{ 76351, 10, -4 },
{ 36839, 10, -4 },
{ 47578, 10, -4 },
{ 135846, 10, -4 },
{ 80762, 10, -4 }
},
y {
{ -20214, 10, -4 },
{ -27259, 10, -4 },
{ 4432, 10, -4 },
{ -13169, 10, -4 },
{ 7522, 10, -4 },
{ -12124, 10, -4 },
{ -28304, 10, -4 },
{ -26214, 10, -4 },
{ -35471, 10, -4 },
{ 20309, 10, -4 },
{ -24123, 10, -4 },
{ -14336, 10, -4 },
{ -26092, 10, -4 },
{ -48394, 10, -4 },
{ -37204, 10, -4 },
{ -17314, 10, -4 },
{ 20309, 10, -4 },
{ 3531, 10, -3 },
{ 5031, 10, -3 },
{ -5079, 10, -4 },
{ 4432, 10, -4 },
{ -5079, 10, -4 },
{ 1031, 10, -3 },
{ -13169, 10, -4 },
{ 25309, 10, -4 },
{ 25309, 10, -4 },
{ -41349, 10, -4 },
{ -33258, 10, -4 },
{ 3531, 10, -3 },
{ -34304, 10, -4 },
{ -49439, 10, -4 },
{ -47226, 10, -4 },
{ 4031, 10, -3 },
{ -4109, 10, -4 },
{ 48, 10, -4 },
{ -4109, 10, -4 },
{ 13124, 10, -4 },
{ -15887, 10, -4 },
{ -19129, 10, -4 },
{ -18833, 10, -4 },
{ 3373, 10, -4 },
{ 2221, 10, -3 },
{ -3261, 10, -3 },
{ 3841, 10, -3 },
{ -37022, 10, -4 },
{ -40264, 10, -4 },
{ -52157, 10, -4 },
{ -55399, 10, -4 },
{ -42211, 10, -4 },
{ -50871, 10, -4 },
{ -52242, 10, -4 },
{ -37993, 10, -4 },
{ -23475, 10, -4 },
{ -817, 10, -3 },
{ 5341, 10, -3 },
{ 5341, 10, -3 },
{ -5341, 10, -3 },
{ -40848, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
wedge-down,
wedge-up,
aromatic
},
aid1 {
17,
17,
18,
18,
20,
21,
22,
23,
25,
27,
28,
29
},
aid2 {
25,
26,
26,
33,
4,
5,
24,
17,
29,
9,
11,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 885, 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 14
},
{
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 8
},
{
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 '00000371E0733C030000000000000000000000000001200000002000
00000000000000000000001E00100820000C54E18006030003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020800000000000000000000000000
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,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihyd
roxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3S)-2,3,4-trihydroxy-3-methyl-butyl] hydrogen 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,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydr
oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen 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,3S,4R,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen 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,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydr
oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen 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,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl
)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2R,3S)-3-methyl-2,3,4-tris(oxidanyl)butyl] hydrogen 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,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihy
droxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3S)-2,3,4-trihydroxy-3-methyl-butyl] hydrogen 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/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31
-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18
-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YFAUKWZNPVBCFF-XHIBXCGHSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -57, 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 "521.08117648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H25N3O14P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "521.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O
)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 "C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([
C@@H](O1)N2C=CC(=NC2=O)N)O)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 { 271, 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 "521.08117648"
}
},
count {
heavy-atom 33,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}