PC-Compounds ::= {
{
id {
id cid 68224539
},
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,
n,
n,
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,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
14,
14,
15,
15,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23
},
aid2 {
11,
16,
43,
13,
17,
8,
13,
26,
14,
17,
21,
8,
9,
10,
24,
11,
25,
27,
28,
29,
30,
31,
32,
18,
13,
16,
17,
15,
19,
16,
20,
33,
34,
35,
22,
36,
23,
37,
38,
39,
40,
23,
41,
42
},
order {
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 7,
bottom 11,
below 25,
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
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 95331, 10, -4 },
{ 75932, 10, -4 },
{ 72641, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 },
{ 83762, 10, -4 },
{ 89962, 10, -4 },
{ 96162, 10, -4 },
{ 93062, 10, -4 },
{ 95331, 10, -4 },
{ 86862, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 4046, 10, -3 },
{ 4666, 10, -3 },
{ 5286, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 41291, 10, -4 }
},
y {
{ 225, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 225, 10, -2 },
{ -12847, 10, -4 },
{ 7847, 10, -4 },
{ -225, 10, -2 },
{ -7708, 10, -4 },
{ 2708, 10, -4 },
{ -6, 10, -2 },
{ 106, 10, -2 },
{ -37, 10, -2 },
{ 2131, 10, -4 },
{ 106, 10, -2 },
{ 12869, 10, -4 },
{ -75, 10, -2 },
{ -137, 10, -2 },
{ -75, 10, -2 },
{ 17131, 10, -4 },
{ 256, 10, -2 },
{ 27869, 10, -4 },
{ -19046, 10, -4 },
{ 14046, 10, -4 },
{ -225, 10, -2 },
{ -287, 10, -2 },
{ -225, 10, -2 },
{ -10829, 10, -4 },
{ 5829, 10, -4 },
{ 206, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
12,
12,
14,
14,
15,
15,
19,
20,
22
},
aid2 {
14,
17,
5,
16,
17,
15,
19,
16,
20,
22,
23,
23
}
}
}
}
}
},
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 { 553, 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 4
},
{
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 2
},
{
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 4
},
{
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
00000000000000810000001E00100800000D2CC1980432C083C002008802A55250008200002122
00088881886CC808263AC8D1B184700866D601C8D90790C0200E00000000000200000000000000
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 "N-[(1S)-1-acetyl-2-methyl-propyl]-4-hydroxy-1-methyl-2-oxo
-quinoline-3-carboxamide"
},
{
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 "4-hydroxy-1-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]-2-ox
o-3-quinolinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-1-methyl-N-[(3S)-2-methyl-4-oxopen
tan-3-yl]-2-oxoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-1-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]-2-ox
oquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-methyl-N-[(3S)-2-methyl-4-oxidanylidene-pentan-3-yl]-4-o
xidanyl-2-oxidanylidene-quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(1S)-1-acetyl-2-methyl-propyl]-4-hydroxy-2-keto-1-methy
l-quinoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H20N2O4/c1-9(2)14(10(3)20)18-16(22)13-15(21)11
-7-5-6-8-12(11)19(4)17(13)23/h5-9,14,21H,1-4H3,(H,18,22)/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KYBVTDGBHSREAY-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 26, 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 "316.14230712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H20N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C(C(=O)C)NC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)[C@@H](C(=O)C)NC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)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 { 867, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.14230712"
}
},
count {
heavy-atom 23,
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
}
}
}