PC-Compounds ::= {
{
id {
id cid 160556
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16
},
aid2 {
17,
37,
17,
18,
38,
18,
19,
39,
19,
11,
12,
29,
15,
35,
36,
10,
11,
20,
21,
13,
22,
23,
24,
25,
14,
17,
26,
15,
27,
28,
16,
30,
31,
18,
32,
19,
33,
34
},
order {
single,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 12,
above 7,
top 14,
bottom 17,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 13,
bottom 18,
below 32,
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
},
conformers {
{
x {
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 94651, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 85991, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 48059, 10, -4 },
{ 109417, 10, -4 },
{ 105432, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 117341, 10, -4 },
{ 2, 10, 0 },
{ 111972, 10, -4 }
},
y {
{ 106, 10, -2 },
{ 256, 10, -2 },
{ 106, 10, -2 },
{ 256, 10, -2 },
{ -194, 10, -2 },
{ -194, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ 106, 10, -2 },
{ -44, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ -144, 10, -2 },
{ 20349, 10, -4 },
{ 20349, 10, -4 },
{ 5851, 10, -4 },
{ 5851, 10, -4 },
{ 5851, 10, -4 },
{ 5851, 10, -4 },
{ 168, 10, -2 },
{ 20349, 10, -4 },
{ 20349, 10, -4 },
{ 218, 10, -2 },
{ 1677, 10, -4 },
{ -5226, 10, -4 },
{ 75, 10, -2 },
{ -5477, 10, -4 },
{ 1426, 10, -4 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 137, 10, -2 },
{ 137, 10, -2 },
{ -256, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
12,
15
},
aid2 {
7,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 32, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07338000000000000000000000000000000000000000000
00000000000000000000001E00100800000828C18004000802C002000800009008000000000000
00000081880000020012008020044000041000900001BC6E000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(5S)-5-amino-5-carboxy-pentyl]amino]pentanedioic
acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic
acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]
pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]am
ino]pentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(5S)-5-amino-5-carboxy-pentyl]amino]glutaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4
-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZDGJAHTZVHVLOT-YUMQZZPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -55, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "276.13213636"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H20N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "276.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 15, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "276.13213636"
}
},
count {
heavy-atom 19,
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
}
}
}