PC-Compounds ::= {
{
id {
id cid 44568340
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
14,
35,
14,
16,
37,
16,
22,
43,
22,
10,
11,
28,
9,
10,
12,
23,
11,
13,
24,
14,
25,
26,
27,
16,
29,
30,
15,
17,
31,
32,
33,
18,
34,
19,
36,
20,
38,
21,
22,
39,
40,
41,
42
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 12,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 11,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 8,
bottom 14,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 21,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
planar {
left 13,
ltop 9,
lbottom 15,
right 17,
rtop 34,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 36,
right 19,
rtop 38,
rbottom 20,
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,
37,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 104193, 10, -4 },
{ 111895, 10, -4 },
{ 105572, 10, -4 },
{ 112617, 10, -4 },
{ 26166, 10, -4 },
{ 27976, 10, -4 },
{ 84513, 10, -4 },
{ 89513, 10, -4 },
{ 79513, 10, -4 },
{ 92603, 10, -4 },
{ 76423, 10, -4 },
{ 95391, 10, -4 },
{ 73635, 10, -4 },
{ 102114, 10, -4 },
{ 77703, 10, -4 },
{ 104526, 10, -4 },
{ 6369, 10, -3 },
{ 57812, 10, -4 },
{ 47867, 10, -4 },
{ 41989, 10, -4 },
{ 46056, 10, -4 },
{ 32044, 10, -4 },
{ 86698, 10, -4 },
{ 73389, 10, -4 },
{ 93573, 10, -4 },
{ 70759, 10, -4 },
{ 73323, 10, -4 },
{ 84513, 10, -4 },
{ 94959, 10, -4 },
{ 99293, 10, -4 },
{ 83367, 10, -4 },
{ 80224, 10, -4 },
{ 72039, 10, -4 },
{ 61168, 10, -4 },
{ 11009, 10, -3 },
{ 60334, 10, -4 },
{ 111236, 10, -4 },
{ 45345, 10, -4 },
{ 38345, 10, -4 },
{ 5172, 10, -3 },
{ 48578, 10, -4 },
{ 40392, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -25891, 10, -4 },
{ -1403, 10, -3 },
{ 18594, 10, -4 },
{ 2771, 10, -4 },
{ 25716, 10, -4 },
{ 8491, 10, -4 },
{ -18897, 10, -4 },
{ -3509, 10, -4 },
{ -3509, 10, -4 },
{ -13019, 10, -4 },
{ -13019, 10, -4 },
{ 4582, 10, -4 },
{ 4582, 10, -4 },
{ -16109, 10, -4 },
{ 13717, 10, -4 },
{ 8649, 10, -4 },
{ 3536, 10, -4 },
{ 11626, 10, -4 },
{ 10581, 10, -4 },
{ 18671, 10, -4 },
{ 27807, 10, -4 },
{ 17626, 10, -4 },
{ 2016, 10, -4 },
{ -4479, 10, -4 },
{ -19143, 10, -4 },
{ -10497, 10, -4 },
{ -18389, 10, -4 },
{ -25097, 10, -4 },
{ 10766, 10, -4 },
{ -237, 10, -4 },
{ 11195, 10, -4 },
{ 19381, 10, -4 },
{ 16239, 10, -4 },
{ -2128, 10, -4 },
{ -27807, 10, -4 },
{ 1729, 10, -3 },
{ 21116, 10, -4 },
{ 4917, 10, -4 },
{ 23687, 10, -4 },
{ 25285, 10, -4 },
{ 33471, 10, -4 },
{ 30328, 10, -4 },
{ 25068, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
8,
9,
10,
20
},
aid2 {
12,
13,
14,
21
}
}
}
}
}
},
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 { 51, 10, 1 }
},
{
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 7
},
{
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 7
},
{
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 '00000371E07238000000000000000000000000000001600000000000
00000000000000000000001E00100800000D28C18004020802C00200880220D208000000002000
000808818800080A001200812004400004D000988003BC7F020E80000000000000000000000000
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,3S,4S)-3-(carboxymethyl)-4-[(1E,3E,5R)-5-carboxy-1-met
hyl-hexa-1,3-dienyl]pyrrolidine-2-carboxylic 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,3S,4S)-4-[(2E,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(
carboxymethyl)-2-pyrrolidinecarboxylic 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,3S,4S)-4-[(2E,4E,6<
I>R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxyl
ic 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,3S,4S)-4-[(2E,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(
carboxymethyl)pyrrolidine-2-carboxylic 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,3S,4S)-3-(2-hydroxy-2-oxoethyl)-4-[(2E,4E,6R)-6-methyl
-7-oxidanyl-7-oxidanylidene-hepta-2,4-dien-2-yl]pyrrolidine-2-carboxylic 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,3S,4S)-3-(carboxymethyl)-4-[(1E,3E,5R)-5-carboxy-1-met
hyl-hexa-1,3-dienyl]proline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(2
1)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
/b5-3+,8-4+/t9-,10+,11-,13+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VZFRNCSOCOPNDB-JIUSADRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -13, 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 "311.13688739"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H21NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "311.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=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](/C=C/C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(
=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 { 124, 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 "311.13688739"
}
},
count {
heavy-atom 22,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}