PC-Compounds ::= {
{
id {
id cid 24867513
},
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,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28
},
aid2 {
25,
51,
26,
52,
27,
53,
28,
54,
29,
55,
30,
56,
31,
57,
32,
58,
29,
30,
31,
32,
15,
18,
20,
22,
24,
16,
19,
33,
17,
34,
35,
18,
36,
37,
38,
39,
21,
22,
40,
41,
42,
23,
43,
44,
24,
45,
46,
27,
29,
47,
28,
30,
48,
31,
49,
32,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 13,
top 16,
bottom 19,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 29,
bottom 27,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 30,
bottom 28,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 25,
bottom 31,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 26,
bottom 32,
below 50,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 10539, 10, -3 },
{ 3135, 10, -3 },
{ 9673, 10, -3 },
{ 2269, 10, -3 },
{ 122711, 10, -4 },
{ 48671, 10, -4 },
{ 79409, 10, -4 },
{ 5369, 10, -4 },
{ 11405, 10, -3 },
{ 4001, 10, -3 },
{ 8807, 10, -3 },
{ 1403, 10, -3 },
{ 97704, 10, -4 },
{ 114454, 10, -4 },
{ 105794, 10, -4 },
{ 113884, 10, -4 },
{ 110794, 10, -4 },
{ 100794, 10, -4 },
{ 105794, 10, -4 },
{ 88193, 10, -4 },
{ 97134, 10, -4 },
{ 114454, 10, -4 },
{ 97134, 10, -4 },
{ 105794, 10, -4 },
{ 10539, 10, -3 },
{ 3135, 10, -3 },
{ 9673, 10, -3 },
{ 2269, 10, -3 },
{ 11405, 10, -3 },
{ 4001, 10, -3 },
{ 8807, 10, -3 },
{ 1403, 10, -3 },
{ 111318, 10, -4 },
{ 116984, 10, -4 },
{ 119548, 10, -4 },
{ 116858, 10, -4 },
{ 110146, 10, -4 },
{ 101442, 10, -4 },
{ 94729, 10, -4 },
{ 86277, 10, -4 },
{ 82296, 10, -4 },
{ 90109, 10, -4 },
{ 91764, 10, -4 },
{ 119823, 10, -4 },
{ 91764, 10, -4 },
{ 105794, 10, -4 },
{ 100021, 10, -4 },
{ 3672, 10, -3 },
{ 102099, 10, -4 },
{ 28059, 10, -4 },
{ 110759, 10, -4 },
{ 3672, 10, -3 },
{ 9136, 10, -3 },
{ 1732, 10, -3 },
{ 12808, 10, -3 },
{ 5404, 10, -3 },
{ 7404, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 281, 10, -2 },
{ 66977, 10, -4 },
{ 31, 10, -2 },
{ 41977, 10, -4 },
{ 181, 10, -2 },
{ 56977, 10, -4 },
{ 131, 10, -2 },
{ 51977, 10, -4 },
{ 31, 10, -2 },
{ 41977, 10, -4 },
{ 281, 10, -2 },
{ 66977, 10, -4 },
{ 93278, 10, -4 },
{ 624, 10, -2 },
{ 874, 10, -2 },
{ 93278, 10, -4 },
{ 102788, 10, -4 },
{ 102788, 10, -4 },
{ 774, 10, -2 },
{ 90188, 10, -4 },
{ 724, 10, -2 },
{ 724, 10, -2 },
{ 624, 10, -2 },
{ 574, 10, -2 },
{ 181, 10, -2 },
{ 56977, 10, -4 },
{ 131, 10, -2 },
{ 51977, 10, -4 },
{ 131, 10, -2 },
{ 51977, 10, -4 },
{ 181, 10, -2 },
{ 56977, 10, -4 },
{ 84585, 10, -4 },
{ 87908, 10, -4 },
{ 958, 10, -2 },
{ 104077, 10, -4 },
{ 108954, 10, -4 },
{ 108954, 10, -4 },
{ 104077, 10, -4 },
{ 96084, 10, -4 },
{ 88272, 10, -4 },
{ 84291, 10, -4 },
{ 755, 10, -2 },
{ 755, 10, -2 },
{ 593, 10, -2 },
{ 512, 10, -2 },
{ 212, 10, -2 },
{ 60077, 10, -4 },
{ 1, 10, 0 },
{ 48877, 10, -4 },
{ 312, 10, -2 },
{ 70077, 10, -4 },
{ 0, 10, 0 },
{ 38877, 10, -4 },
{ 15, 10, -1 },
{ 53877, 10, -4 },
{ 162, 10, -2 },
{ 55077, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
14,
14,
15,
19,
19,
21,
23,
25,
26,
27,
28
},
aid2 {
22,
24,
19,
21,
22,
23,
24,
1,
2,
3,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 281, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
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 "2021.05.07"
},
value binary '00000371E07B3C000000000000000000000000000001600000002C00
00000000000000018000001E00000800000C3CE19A063E8893081200A80230F74C028280203102
2008D8217864980930F6C0D19184600865A000C9C8075380800E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S)-2,3-dihydroxybutanedioic
acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S)-2,3-dihydroxybutanedioic
acid;3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S)-2,3-dihydroxybutanedioic
acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S)-2,3-dihydroxybutanedioic
acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S)-2,3-bis(oxidanyl)butanedioic
acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S)-2,3-dihydroxysuccinic
acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H14N2.2C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9
;2*5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t1
0-;2*1-,2+/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RFEJUZJILGIRHQ-WCUSNPPCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.14857427"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H26N2O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCCC1C2=CN=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C
(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC[C@H]1C2=CN=CC=C2.[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O.[
C@@H]([C@@H](C(=O)O)O)(C(=O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 246, 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 "462.14857427"
}
},
count {
heavy-atom 32,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}