PC-Compounds ::= {
{
id {
id cid 69936704
},
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
},
element {
p,
f,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
3,
3,
4,
5,
5,
6,
6,
7,
8,
10,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
22,
22
},
aid2 {
4,
7,
8,
9,
22,
17,
18,
15,
16,
30,
19,
22,
34,
35,
23,
12,
18,
20,
21,
20,
21,
23,
36,
37,
16,
18,
24,
17,
25,
19,
26,
27,
28,
29,
31,
23,
32,
33
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 4,
top 18,
bottom 16,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 15,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 16,
bottom 19,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 11,
bottom 15,
below 27,
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
},
conformers {
{
x {
{ 33548, 10, -4 },
{ 33587, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 24608, 10, -4 },
{ 35398, 10, -4 },
{ 24888, 10, -4 },
{ 38548, 10, -4 },
{ 28548, 10, -4 },
{ 87579, 10, -4 },
{ 59809, 10, -4 },
{ 67899, 10, -4 },
{ 72899, 10, -4 },
{ 92931, 10, -4 },
{ 42208, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 62899, 10, -4 },
{ 75989, 10, -4 },
{ 2952, 10, -3 },
{ 855, 10, -2 },
{ 36684, 10, -4 },
{ 33148, 10, -4 },
{ 40023, 10, -4 },
{ 54682, 10, -4 },
{ 27024, 10, -4 },
{ 2619, 10, -3 },
{ 2, 10, 0 },
{ 59255, 10, -4 },
{ 25213, 10, -4 },
{ 2438, 10, -3 },
{ 24888, 10, -4 },
{ 35448, 10, -4 },
{ 98828, 10, -4 },
{ 91642, 10, -4 }
},
y {
{ 25405, 10, -4 },
{ -39435, 10, -4 },
{ -4983, 10, -4 },
{ 20405, 10, -4 },
{ 7617, 10, -4 },
{ -22209, 10, -4 },
{ 30405, 10, -4 },
{ 34065, 10, -4 },
{ 16745, 10, -4 },
{ -5254, 10, -4 },
{ 7617, 10, -4 },
{ 1739, 10, -4 },
{ 17128, 10, -4 },
{ 11218, 10, -4 },
{ 10405, 10, -4 },
{ 4527, 10, -4 },
{ -4983, 10, -4 },
{ 4527, 10, -4 },
{ -13074, 10, -4 },
{ 17128, 10, -4 },
{ 7617, 10, -4 },
{ -30299, 10, -4 },
{ 4527, 10, -4 },
{ 1322, 10, -3 },
{ 10651, 10, -4 },
{ -10508, 10, -4 },
{ 143, 10, -4 },
{ -8614, 10, -4 },
{ -16541, 10, -4 },
{ 3469, 10, -4 },
{ 22144, 10, -4 },
{ -25839, 10, -4 },
{ -33766, 10, -4 },
{ 36605, 10, -4 },
{ 39435, 10, -4 },
{ 9303, 10, -4 },
{ 17283, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
11,
11,
12,
13,
13,
15,
16,
17,
18
},
aid2 {
12,
20,
21,
20,
21,
4,
5,
19,
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 481, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C073BD020000000000000000000000000001624000000000
00000000000000018000001F00180820000814E183060510064817102A400331348010800B1280
A01540008800008358020088201E40000F0802130000F0300A0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-5-(fluor
omethoxymethyl)-4-hydroxy-tetrahydrofuran-3-yl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-5-(fluor
omethoxymethyl)-4-hydroxy-3-oxolanyl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-2-(3-carbamoyl-
1,2,4-triazol-1-yl)-5-(fluoromethoxymethyl)-4-hydroxyoxolan-3-yl] dihydrogen
phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-5-(fluor
omethoxymethyl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-2-(3-aminocarbonyl-1,2,4-triazol-1-yl)-5-(f
luoranylmethoxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-5-(fluor
omethoxymethyl)-4-hydroxy-tetrahydrofuran-3-yl] dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C9H14FN4O8P/c10-2-20-1-4-5(15)6(22-23(17,18)19)9(
21-4)14-3-12-8(13-14)7(11)16/h3-6,9,15H,1-2H2,(H2,11,16)(H2,17,18,19)/t4-,5-,6
-,9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XNKADOPRWMUXPE-MWKIOEHESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -25, 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 "356.05332858"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C9H14FN4O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=NC(=NN1C2C(C(C(O2)COCF)O)OP(=O)(O)O)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COCF)O)OP(=O)(O)O)C
(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 179, 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 "356.05332858"
}
},
count {
heavy-atom 23,
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
}
}
}