PC-Compounds ::= {
{
id {
id cid 637291
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
13,
14,
16,
16,
17,
17,
17,
19,
19,
21,
21,
23,
23,
24,
24,
24,
25,
25,
26
},
aid2 {
16,
18,
15,
20,
46,
18,
20,
22,
9,
15,
30,
14,
22,
39,
10,
20,
27,
18,
28,
29,
12,
15,
19,
14,
21,
16,
17,
31,
32,
23,
33,
34,
24,
35,
36,
22,
37,
25,
38,
26,
40,
41,
42,
43,
26,
44,
45
},
order {
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 20,
bottom 10,
below 27,
parity counterclockwise,
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
},
conformers {
{
x {
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 2934, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 2934, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 2068, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 6069, 10, -3 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 6069, 10, -3 },
{ 23234, 10, -4 },
{ 27219, 10, -4 },
{ 44106, 10, -4 },
{ 40121, 10, -4 },
{ 35446, 10, -4 },
{ 3146, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 2378, 10, -3 },
{ 1531, 10, -3 },
{ 1758, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 6935, 10, -3 }
},
y {
{ 206, 10, -2 },
{ -94, 10, -2 },
{ 156, 10, -2 },
{ 206, 10, -2 },
{ 6, 10, -2 },
{ -444, 10, -2 },
{ -94, 10, -2 },
{ -444, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ -244, 10, -2 },
{ -294, 10, -2 },
{ 356, 10, -2 },
{ -394, 10, -2 },
{ -144, 10, -2 },
{ 306, 10, -2 },
{ 456, 10, -2 },
{ 156, 10, -2 },
{ -294, 10, -2 },
{ 56, 10, -2 },
{ -24053, 10, -4 },
{ -394, 10, -2 },
{ -44747, 10, -4 },
{ 506, 10, -2 },
{ -29192, 10, -4 },
{ -39608, 10, -4 },
{ -25, 10, -2 },
{ 6677, 10, -4 },
{ -226, 10, -4 },
{ -125, 10, -2 },
{ 36677, 10, -4 },
{ 29774, 10, -4 },
{ 29523, 10, -4 },
{ 36426, 10, -4 },
{ 44523, 10, -4 },
{ 51426, 10, -4 },
{ -263, 10, -2 },
{ -17854, 10, -4 },
{ -506, 10, -2 },
{ -50946, 10, -4 },
{ 55969, 10, -4 },
{ 537, 10, -2 },
{ 45231, 10, -4 },
{ -26071, 10, -4 },
{ -42729, 10, -4 },
{ 187, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
11,
11,
12,
12,
14,
19,
21,
23,
25
},
aid2 {
14,
22,
7,
12,
19,
14,
21,
23,
22,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 601, 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 6
},
{
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 9
},
{
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 '00000371E07B38000000000000000000000000000000000000003040
00000000000000810000001E00100800000C28E1980632C882C00600880225D258008200002102
000888818864C80A203AC095B1866008669600D8C9875F88808E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-4-butoxy-4-oxo-2-[(2-oxo-1H-quinoline-4-carbonyl)amin
o]butanoic 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 "(2R)-4-butoxy-4-oxo-2-[[oxo-(2-oxo-1H-quinolin-4-yl)methyl
]amino]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-4-butoxy-4-oxo-2-[(2-oxo-1H-quinoline-4
-carbonyl)amino]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-4-butoxy-4-oxo-2-[(2-oxo-1H-quinoline-4-carbonyl)amin
o]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-4-butoxy-4-oxidanylidene-2-[(2-oxidanylidene-1H-quino
lin-4-yl)carbonylamino]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-4-butoxy-4-keto-2-[(2-keto-1H-quinoline-4-carbonyl)am
ino]butyric 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/C18H20N2O6/c1-2-3-8-26-16(22)10-14(18(24)25)20-17
(23)12-9-15(21)19-13-7-5-4-6-11(12)13/h4-7,9,14H,2-3,8,10H2,1H3,(H,19,21)(H,20
,23)(H,24,25)/t14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YUEGCMDJZXZCID-CQSZACIVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.13213636"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H20N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCOC(=O)CC(C(=O)O)NC(=O)C1=CC(=O)NC2=CC=CC=C21"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCOC(=O)C[C@H](C(=O)O)NC(=O)C1=CC(=O)NC2=CC=CC=C21"
},
{
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 { 122, 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 "360.13213636"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}