PC-Compounds ::= {
{
id {
id cid 24832037
},
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
},
element {
p,
p,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
9,
11,
12,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
24,
24
},
aid2 {
6,
8,
9,
10,
8,
11,
12,
13,
19,
20,
17,
32,
18,
33,
21,
23,
36,
39,
40,
20,
22,
23,
23,
25,
25,
37,
38,
18,
19,
26,
20,
27,
21,
28,
29,
30,
31,
24,
34,
25,
35
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 17,
above 4,
top 19,
bottom 18,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 17,
bottom 20,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 21,
bottom 17,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 18,
bottom 14,
below 29,
parity counterclockwise,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 84732, 10, -4 },
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 59529, 10, -4 },
{ 74787, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 94677, 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 },
{ 33548, 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 },
{ 28179, 10, -4 },
{ 76351, 10, -4 },
{ 36839, 10, -4 },
{ 47578, 10, -4 },
{ 98322, 10, -4 },
{ 80762, 10, -4 }
},
y {
{ -26495, 10, -4 },
{ -33539, 10, -4 },
{ -1849, 10, -4 },
{ -1945, 10, -3 },
{ 1241, 10, -4 },
{ -18404, 10, -4 },
{ 14029, 10, -4 },
{ -34585, 10, -4 },
{ -20617, 10, -4 },
{ -32372, 10, -4 },
{ -32494, 10, -4 },
{ -43485, 10, -4 },
{ -23594, 10, -4 },
{ 14029, 10, -4 },
{ 29029, 10, -4 },
{ 44029, 10, -4 },
{ -1136, 10, -3 },
{ -1849, 10, -4 },
{ -1136, 10, -3 },
{ 4029, 10, -4 },
{ -1945, 10, -3 },
{ 19029, 10, -4 },
{ 19029, 10, -4 },
{ 29029, 10, -4 },
{ 34029, 10, -4 },
{ -1039, 10, -3 },
{ -6233, 10, -4 },
{ -1039, 10, -3 },
{ 6844, 10, -4 },
{ -22168, 10, -4 },
{ -2541, 10, -3 },
{ -25114, 10, -4 },
{ -2907, 10, -4 },
{ 15929, 10, -4 },
{ 32129, 10, -4 },
{ -14451, 10, -4 },
{ 47129, 10, -4 },
{ 47129, 10, -4 },
{ -3751, 10, -3 },
{ -47129, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
15,
17,
18,
19,
20,
22,
24
},
aid2 {
22,
23,
23,
25,
4,
5,
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 { 69, 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 11
},
{
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 6
},
{
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 6
},
{
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 '00000371C0733C030000000000000000000000000001200000002000
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 "[(2S,3R,4S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methyl phosphono 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 "[(2S,3R,4S,5S)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydro
xy-2-oxolanyl]methyl phosphono 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 "[(2S,3R,4S,5S)-5-(4-amino-2-ox
opyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono 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 "[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydro
xyoxolan-2-yl]methyl phosphono 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 "[(2S,3R,4S,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)
-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono 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 "[(2S,3R,4S,5S)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihyd
roxy-tetrahydrofuran-2-yl]methyl phosphono 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/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4
(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15
)(H2,16,17,18)/t4-,6-,7-,8-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZWIADYZPOWUWEW-PSQAKQOGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -45, 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 "403.01818230"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H15N3O11P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "403.18"
},
{
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)COP(=O)(O)OP(=O)(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 "C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP
(=O)(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 { 222, 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 "403.01818230"
}
},
count {
heavy-atom 25,
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 -1
}
}
}