PC-Compounds ::= {
{
id {
id cid 70583459
},
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
},
element {
o,
o,
o,
o,
n,
n,
c,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
21,
22,
22,
24,
25,
25,
25
},
aid2 {
11,
21,
46,
23,
24,
11,
14,
38,
18,
23,
45,
8,
10,
11,
26,
9,
27,
28,
12,
29,
30,
13,
31,
32,
15,
33,
34,
35,
36,
37,
17,
19,
39,
40,
41,
17,
18,
21,
42,
20,
20,
43,
44,
22,
23,
24,
25,
47,
48,
49
},
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 11,
below 26,
parity any,
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
},
conformers {
{
x {
{ 63243, 10, -4 },
{ 107262, 10, -4 },
{ 124583, 10, -4 },
{ 124583, 10, -4 },
{ 71961, 10, -4 },
{ 107262, 10, -4 },
{ 54641, 10, -4 },
{ 45961, 10, -4 },
{ 3732, 10, -3 },
{ 54679, 10, -4 },
{ 63282, 10, -4 },
{ 28641, 10, -4 },
{ 46038, 10, -4 },
{ 80602, 10, -4 },
{ 2, 10, 0 },
{ 98602, 10, -4 },
{ 89663, 10, -4 },
{ 98602, 10, -4 },
{ 80602, 10, -4 },
{ 89663, 10, -4 },
{ 107262, 10, -4 },
{ 115923, 10, -4 },
{ 115923, 10, -4 },
{ 124583, 10, -4 },
{ 133243, 10, -4 },
{ 60022, 10, -4 },
{ 41958, 10, -4 },
{ 49928, 10, -4 },
{ 41324, 10, -4 },
{ 33353, 10, -4 },
{ 60781, 10, -4 },
{ 56822, 10, -4 },
{ 24637, 10, -4 },
{ 32608, 10, -4 },
{ 49159, 10, -4 },
{ 40681, 10, -4 },
{ 42918, 10, -4 },
{ 71985, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 },
{ 89734, 10, -4 },
{ 75245, 10, -4 },
{ 89734, 10, -4 },
{ 107262, 10, -4 },
{ 101893, 10, -4 },
{ 130143, 10, -4 },
{ 138613, 10, -4 },
{ 136343, 10, -4 }
},
y {
{ -9296, 10, -4 },
{ 15429, 10, -4 },
{ -14571, 10, -4 },
{ 15429, 10, -4 },
{ 5671, 10, -4 },
{ -14571, 10, -4 },
{ 5738, 10, -4 },
{ 771, 10, -4 },
{ 5804, 10, -4 },
{ 15737, 10, -4 },
{ 704, 10, -4 },
{ 838, 10, -4 },
{ 20771, 10, -4 },
{ 637, 10, -4 },
{ 5871, 10, -4 },
{ 429, 10, -4 },
{ 5776, 10, -4 },
{ -9571, 10, -4 },
{ -9779, 10, -4 },
{ -14917, 10, -4 },
{ 5429, 10, -4 },
{ 429, 10, -4 },
{ -9571, 10, -4 },
{ 5429, 10, -4 },
{ 429, 10, -4 },
{ 8817, 10, -4 },
{ -3963, 10, -4 },
{ -3994, 10, -4 },
{ 10538, 10, -4 },
{ 10569, 10, -4 },
{ 14637, 10, -4 },
{ 21555, 10, -4 },
{ -3896, 10, -4 },
{ -3927, 10, -4 },
{ 26128, 10, -4 },
{ 23891, 10, -4 },
{ 15413, 10, -4 },
{ 11871, 10, -4 },
{ 11228, 10, -4 },
{ 8992, 10, -4 },
{ 514, 10, -4 },
{ 11975, 10, -4 },
{ -129, 10, -2 },
{ -21117, 10, -4 },
{ -20771, 10, -4 },
{ 18529, 10, -4 },
{ -494, 10, -3 },
{ -2671, 10, -4 },
{ 5799, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
14,
14,
16,
16,
16,
18,
19,
21,
22
},
aid2 {
18,
23,
10,
17,
19,
17,
18,
21,
20,
20,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 57, 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 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 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 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 '00000371E07B38000000000000000000000000000000000000003040
00000000000000810000001E00100800000D0C81980032C082C002008802A55250008200002122
00088801006CC808263AC8919184700866D401C8D907B8C8200E00008040000200000001008000
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-(3-acetyl-4-hydroxy-2-oxo-1H-quinolin-6-yl)-2-ethyl-hexa
namide"
},
{
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 "N-(3-acetyl-4-hydroxy-2-oxo-1H-quinolin-6-yl)-2-ethylhexan
amide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-acetyl-4-hydroxy-2-oxo-1H-quinolin-6-yl
)-2-ethylhexanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-acetyl-4-hydroxy-2-oxo-1H-quinolin-6-yl)-2-ethylhexan
amide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-ethanoyl-4-oxidanyl-2-oxidanylidene-1H-quinolin-6-yl)
-2-ethyl-hexanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-acetyl-4-hydroxy-2-keto-1H-quinolin-6-yl)-2-ethyl-hex
anamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H24N2O4/c1-4-6-7-12(5-2)18(24)20-13-8-9-15-14(
10-13)17(23)16(11(3)22)19(25)21-15/h8-10,12H,4-7H2,1-3H3,(H,20,24)(H2,21,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DYLWPURPUFUOSC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "344.17360725"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H24N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "344.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC(CC)C(=O)NC1=CC2=C(C=C1)NC(=O)C(=C2O)C(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC(CC)C(=O)NC1=CC2=C(C=C1)NC(=O)C(=C2O)C(=O)C"
},
{
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 { 955, 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 "344.17360725"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}