PC-Compounds ::= {
{
id {
id cid 69935525
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
21,
21,
21
},
aid2 {
3,
6,
7,
8,
16,
17,
14,
15,
29,
18,
21,
34,
35,
22,
11,
17,
19,
20,
19,
20,
22,
36,
37,
15,
17,
23,
16,
24,
18,
25,
26,
27,
28,
30,
22,
31,
32,
33
},
order {
single,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 17,
bottom 15,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 15,
bottom 18,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 10,
bottom 14,
below 26,
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 },
{ 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 },
{ 29734, 10, -4 },
{ 40023, 10, -4 },
{ 54682, 10, -4 },
{ 27024, 10, -4 },
{ 2619, 10, -3 },
{ 2, 10, 0 },
{ 59255, 10, -4 },
{ 24504, 10, -4 },
{ 25876, 10, -4 },
{ 34536, 10, -4 },
{ 24888, 10, -4 },
{ 35448, 10, -4 },
{ 98828, 10, -4 },
{ 91642, 10, -4 }
},
y {
{ 20837, 10, -4 },
{ -9551, 10, -4 },
{ 15837, 10, -4 },
{ 305, 10, -3 },
{ -26777, 10, -4 },
{ 25837, 10, -4 },
{ 29498, 10, -4 },
{ 12177, 10, -4 },
{ -9822, 10, -4 },
{ 305, 10, -3 },
{ -2828, 10, -4 },
{ 1256, 10, -3 },
{ 6651, 10, -4 },
{ 5837, 10, -4 },
{ -41, 10, -4 },
{ -9551, 10, -4 },
{ -41, 10, -4 },
{ -17641, 10, -4 },
{ 1256, 10, -3 },
{ 305, 10, -3 },
{ -34867, 10, -4 },
{ -41, 10, -4 },
{ 8652, 10, -4 },
{ -4425, 10, -4 },
{ -15075, 10, -4 },
{ -4425, 10, -4 },
{ -13181, 10, -4 },
{ -21108, 10, -4 },
{ -1099, 10, -4 },
{ 17576, 10, -4 },
{ -31223, 10, -4 },
{ -39883, 10, -4 },
{ -38511, 10, -4 },
{ 32037, 10, -4 },
{ 34867, 10, -4 },
{ 4735, 10, -4 },
{ 12715, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
10,
10,
11,
12,
12,
14,
15,
16,
17
},
aid2 {
11,
19,
20,
19,
20,
3,
4,
18,
10
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 461, 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 10
},
{
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 6
},
{
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 '00000371C073BC020000000000000000000000000001624000000000
00000000000000018000001E00180820000814E183060710064817102A400331348010800B1280
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)-4-hydrox
y-5-(methoxymethyl)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)-4-hydrox
y-5-(methoxymethyl)-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)-4-hydroxy-5-(methoxymethyl)oxolan-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)-4-hydrox
y-5-(methoxymethyl)oxolan-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-(m
ethoxymethyl)-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)-4-hydrox
y-5-(methoxymethyl)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/C9H15N4O8P/c1-19-2-4-5(14)6(21-22(16,17)18)9(20-4
)13-3-11-8(12-13)7(10)15/h3-6,9,14H,2H2,1H3,(H2,10,15)(H2,16,17,18)/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 "NOYDLYSGWDSUMC-MWKIOEHESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.06275045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C9H15N4O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COCC1C(C(C(O1)N2C=NC(=N2)C(=O)N)OP(=O)(O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC(=N2)C(=O)N)OP(=O)(O
)O)O"
},
{
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 "338.06275045"
}
},
count {
heavy-atom 22,
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
}
}
}