PC-Compounds ::= {
{
id {
id cid 6323481
},
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,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
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,
4,
4,
5,
6,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
23,
25,
25,
25
},
aid2 {
3,
5,
6,
7,
13,
17,
14,
15,
22,
19,
45,
17,
22,
24,
49,
24,
20,
43,
44,
14,
15,
26,
27,
28,
29,
30,
17,
18,
31,
32,
21,
33,
34,
20,
35,
36,
24,
37,
38,
39,
40,
23,
25,
41,
42,
46,
47,
48
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 2,
top 14,
bottom 15,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 12,
top 19,
bottom 24,
below 37,
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,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 63671, 10, -4 },
{ 73671, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 137953, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 100021, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 116647, 10, -4 },
{ 124617, 10, -4 },
{ 133278, 10, -4 },
{ 125307, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 48059, 10, -4 },
{ 134853, 10, -4 },
{ 143322, 10, -4 },
{ 141053, 10, -4 },
{ 114092, 10, -4 },
{ 118078, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 66771, 10, -4 },
{ 118172, 10, -4 },
{ 111972, 10, -4 },
{ 105772, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ -845, 10, -3 },
{ 655, 10, -3 },
{ -1845, 10, -3 },
{ -479, 10, -3 },
{ -2211, 10, -3 },
{ 155, 10, -3 },
{ 2155, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -2845, 10, -3 },
{ -845, 10, -3 },
{ -1345, 10, -3 },
{ 155, 10, -3 },
{ -1345, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -1345, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ 1655, 10, -3 },
{ 2155, 10, -3 },
{ -1345, 10, -3 },
{ 3155, 10, -3 },
{ -535, 10, -3 },
{ -182, 10, -2 },
{ -182, 10, -2 },
{ 7376, 10, -4 },
{ 473, 10, -4 },
{ -182, 10, -2 },
{ -182, 10, -2 },
{ -3701, 10, -4 },
{ -3701, 10, -4 },
{ -8701, 10, -4 },
{ -8701, 10, -4 },
{ -2155, 10, -3 },
{ -18819, 10, -4 },
{ -1655, 10, -3 },
{ -8081, 10, -4 },
{ 15724, 10, -4 },
{ 22627, 10, -4 },
{ -3155, 10, -3 },
{ -3155, 10, -3 },
{ 58, 10, -3 },
{ 3155, 10, -3 },
{ 3775, 10, -3 },
{ 3155, 10, -3 },
{ -1535, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
13,
20
},
aid2 {
2,
12
}
}
}
}
}
},
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 { 497, 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 3
},
{
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 15
},
{
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 '00000371E0723C020000000000000000000000000000000000000000
00000000000000000000001E0010082000083CE180060208004007100840009008800000000000
000000818000000300140000000240000530000200000000000000000000000000000000000000
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-butanoyloxy-3-propanoyloxy-propoxy
]-hydroxy-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-[hydroxy-[(2R)-2-(1-oxobutoxy)-3-(1-oxoprop
oxy)propoxy]phosphoryl]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-butanoyloxy-3-propan
oyloxypropoxy]-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-butanoyloxy-3-propanoyloxypropoxy]
-hydroxyphosphoryl]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-butanoyloxy-3-propanoyloxy-propox
y]-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-butyryloxy-3-propionyloxy-propoxy]
-hydroxy-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/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22
-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UNJJBGNPUUVVFQ-ZJUUUORDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -35, 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 "385.11378296"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H24NO10P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OCC(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@@H](C(=O)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 { 172, 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 "385.11378296"
}
},
count {
heavy-atom 25,
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
}
}
}