PC-Compounds ::= {
{
id {
id cid 5462266
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20
},
aid2 {
5,
6,
7,
8,
14,
16,
13,
27,
15,
28,
17,
34,
35,
20,
16,
18,
18,
31,
32,
19,
20,
33,
14,
15,
21,
17,
22,
16,
23,
24,
25,
26,
19,
29,
30,
36
},
order {
single,
single,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 15,
bottom 14,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 17,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 16,
bottom 13,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 10,
bottom 15,
below 24,
parity clockwise,
type tetrahedral
},
planar {
left 10,
ltop -1,
lbottom 16,
right 18,
rtop 19,
rbottom 11,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 308, 10, -2 },
{ 5999, 10, -3 },
{ 49112, 10, -4 },
{ 70868, 10, -4 },
{ 4031, 10, -3 },
{ 21289, 10, -4 },
{ 3389, 10, -3 },
{ 27709, 10, -4 },
{ 102849, 10, -4 },
{ 77591, 10, -4 },
{ 72238, 10, -4 },
{ 9126, 10, -3 },
{ 5499, 10, -3 },
{ 519, 10, -2 },
{ 6499, 10, -3 },
{ 6808, 10, -3 },
{ 42389, 10, -4 },
{ 7967, 10, -3 },
{ 8918, 10, -3 },
{ 10077, 10, -3 },
{ 57805, 10, -4 },
{ 5093, 10, -3 },
{ 71114, 10, -4 },
{ 6905, 10, -3 },
{ 36193, 10, -4 },
{ 41526, 10, -4 },
{ 42946, 10, -4 },
{ 68346, 10, -4 },
{ 90043, 10, -4 },
{ 95377, 10, -4 },
{ 73528, 10, -4 },
{ 66342, 10, -4 },
{ 86652, 10, -4 },
{ 2, 10, 0 },
{ 29741, 10, -4 },
{ 105378, 10, -4 }
},
y {
{ 8287, 10, -4 },
{ -1797, 10, -4 },
{ -25276, 10, -4 },
{ -25276, 10, -4 },
{ 5197, 10, -4 },
{ 11377, 10, -4 },
{ 17797, 10, -4 },
{ -1224, 10, -4 },
{ 3094, 10, -3 },
{ -4585, 10, -4 },
{ 11888, 10, -4 },
{ 18068, 10, -4 },
{ -17186, 10, -4 },
{ -7675, 10, -4 },
{ -17186, 10, -4 },
{ -7675, 10, -4 },
{ -4585, 10, -4 },
{ 5197, 10, -4 },
{ 8287, 10, -4 },
{ 21158, 10, -4 },
{ -2271, 10, -3 },
{ -1551, 10, -4 },
{ -16216, 10, -4 },
{ -1551, 10, -4 },
{ -4801, 10, -4 },
{ -10725, 10, -4 },
{ -24628, 10, -4 },
{ -3094, 10, -3 },
{ 2147, 10, -4 },
{ 807, 10, -3 },
{ 17952, 10, -4 },
{ 9972, 10, -4 },
{ 22217, 10, -4 },
{ 17441, 10, -4 },
{ 22405, 10, -4 },
{ 1701, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
13,
14,
15,
16
},
aid2 {
3,
17,
4,
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 { 413, 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 9
},
{
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 6
},
{
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 '00000371E0733C020000000000000000000000000001200000000000
00000000000000000000001E00100820000814E18006010002C0071028400220B4800000010000
000000801800000350020080001A4000071600030000F030000000000000000000000000000000
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,3S,4R,5R)-5-[(Z)-(1-amino-2-formamido-ethylidene)amin
o]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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,3S,4R,5R)-5-[(Z)-(1-amino-2-formamidoethylidene)amino
]-3,4-dihydroxy-2-oxolanyl]methyl 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,3S,4R,5R)-5-[(Z)-(
1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl
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,3S,4R,5R)-5-[(Z)-(1-amino-2-formamidoethylidene)amino
]-3,4-dihydroxyoxolan-2-yl]methyl 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,3S,4R,5R)-5-[(Z)-(1-azanyl-2-formamido-ethylidene)ami
no]-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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,3S,4R,5R)-5-[(Z)-(1-amino-2-formamido-ethylidene)amin
o]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2
-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7
-,8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PMCOGCVKOAOZQM-XVFCMESISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -46, 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 "313.06750147"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H16N3O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "313.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C1C(C(C(O1)N=C(CNC=O)N)O)O)OP(=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 "C([C@@H]1[C@H]([C@H]([C@@H](O1)/N=C(/CNC=O)\N)O)O)OP(=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 { 184, 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 "313.06750147"
}
},
count {
heavy-atom 20,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}