PC-Compounds ::= {
{
id {
id cid 42626417
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
4,
4,
5,
5,
6,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18
},
aid2 {
2,
3,
6,
7,
13,
15,
12,
18,
16,
29,
30,
17,
32,
17,
18,
14,
27,
28,
13,
16,
19,
20,
21,
15,
17,
22,
23,
24,
25,
26,
31
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 4,
top 13,
bottom 16,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 15,
bottom 17,
below 22,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 63671, 10, -4 },
{ 73671, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 120632, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 100021, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 48059, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 103312, 10, -4 },
{ 66771, 10, -4 },
{ 111972, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -405, 10, -3 },
{ 95, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ 1595, 10, -3 },
{ 461, 10, -3 },
{ -1271, 10, -3 },
{ -905, 10, -3 },
{ 595, 10, -3 },
{ -405, 10, -3 },
{ -1905, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ 1095, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ 405, 10, -3 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ -1215, 10, -3 },
{ 699, 10, -4 },
{ 699, 10, -4 },
{ 16776, 10, -4 },
{ 9873, 10, -4 },
{ -2215, 10, -3 },
{ -2215, 10, -3 },
{ 2215, 10, -3 },
{ 998, 10, -3 },
{ 715, 10, -3 },
{ -595, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
12,
14
},
aid2 {
4,
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 322, 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 10
},
{
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 '00000371C0623C020000000000000000000000000000000000000000
00000000000000000000001E0010082000083CE180070008004007100840009088800000000000
000000818000000310040000000040000130000300000000000000000000000000000000000000
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 "(2S)-2-amino-3-[[(2R)-2-formyloxy-3-hydroxy-propoxy]-hydro
xy-phosphoryl]oxy-propanoic acid"
},
{
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 "(2S)-2-amino-3-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydrox
yphosphoryl]oxypropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[[(2R)-2-formyloxy-3-hydroxyp
ropoxy]-hydroxyphosphoryl]oxypropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydrox
yphosphoryl]oxypropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-azanyl-3-[[(2R)-2-methanoyloxy-3-oxidanyl-propoxy]-
oxidanyl-phosphoryl]oxy-propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[[(2R)-2-formyloxy-3-hydroxy-propoxy]-hydro
xy-phosphoryl]oxy-propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C7H14NO9P/c8-6(7(11)12)3-17-18(13,14)16-2-5(1-9)1
5-4-10/h4-6,9H,1-3,8H2,(H,11,12)(H,13,14)/t5-,6+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CBUHGGHEWZEBNR-RITPCOANSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -53, 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 "287.04061802"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C7H14NO9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "287.16"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C(COP(=O)(O)OCC(C(=O)O)N)OC=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](COP(=O)(O)OC[C@@H](C(=O)O)N)OC=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 { 166, 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 "287.04061802"
}
},
count {
heavy-atom 18,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}