PC-Compounds ::= {
{
id {
id cid 71499752
},
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
20,
20,
20,
21,
21,
21,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
35
},
aid2 {
19,
24,
16,
19,
23,
35,
22,
33,
13,
16,
21,
22,
25,
50,
28,
29,
33,
11,
12,
13,
19,
14,
36,
37,
15,
38,
39,
18,
16,
20,
40,
17,
41,
42,
18,
43,
44,
45,
22,
46,
47,
23,
48,
49,
27,
32,
51,
52,
26,
53,
54,
28,
55,
56,
34,
59,
57,
58,
30,
60,
61,
31,
62,
63,
33,
64,
65,
66,
67,
68,
35,
69,
70
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 13,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 16,
bottom 20,
below 40,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 64456, 10, -4 },
{ 55321, 10, -4 },
{ 83575, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 2934, 10, -3 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 56366, 10, -4 },
{ 81301, 10, -4 },
{ 99097, 10, -4 },
{ 105788, 10, -4 },
{ 100788, 10, -4 },
{ 2068, 10, -3 },
{ 91007, 10, -4 },
{ 66147, 10, -4 },
{ 71147, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 33107, 10, -4 },
{ 25124, 10, -4 },
{ 55321, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 29132, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 7801, 10, -3 },
{ 35446, 10, -4 },
{ 3146, 10, -3 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 51758, 10, -4 },
{ 95997, 10, -4 },
{ 104113, 10, -4 },
{ 109937, 10, -4 },
{ 110804, 10, -4 },
{ 106452, 10, -4 },
{ 98872, 10, -4 },
{ 2378, 10, -3 },
{ 1531, 10, -3 },
{ 1758, 10, -3 },
{ 68669, 10, -4 },
{ 77313, 10, -4 }
},
y {
{ 2694, 10, -4 },
{ -27306, 10, -4 },
{ 2694, 10, -4 },
{ -38239, 10, -4 },
{ 7694, 10, -4 },
{ 5433, 10, -3 },
{ -27306, 10, -4 },
{ 7694, 10, -4 },
{ 37694, 10, -4 },
{ -12306, 10, -4 },
{ -7306, 10, -4 },
{ -6959, 10, -4 },
{ -22306, 10, -4 },
{ -12306, 10, -4 },
{ -12098, 10, -4 },
{ -22306, 10, -4 },
{ -22514, 10, -4 },
{ -27653, 10, -4 },
{ -2306, 10, -4 },
{ -7306, 10, -4 },
{ -37306, 10, -4 },
{ 2694, 10, -4 },
{ -42306, 10, -4 },
{ 12694, 10, -4 },
{ 17694, 10, -4 },
{ 22694, 10, -4 },
{ -52251, 10, -4 },
{ 32694, 10, -4 },
{ 33626, 10, -4 },
{ 41058, 10, -4 },
{ 49718, 10, -4 },
{ 17694, 10, -4 },
{ 47639, 10, -4 },
{ -5433, 10, -3 },
{ -4567, 10, -3 },
{ -2557, 10, -4 },
{ -2557, 10, -4 },
{ -2262, 10, -4 },
{ -2169, 10, -4 },
{ -6106, 10, -4 },
{ -6261, 10, -4 },
{ -13159, 10, -4 },
{ -21453, 10, -4 },
{ -28351, 10, -4 },
{ -33852, 10, -4 },
{ -13132, 10, -4 },
{ -6229, 10, -4 },
{ -3623, 10, -3 },
{ -43132, 10, -4 },
{ 4594, 10, -4 },
{ 11617, 10, -4 },
{ 1852, 10, -3 },
{ 2352, 10, -3 },
{ 16617, 10, -4 },
{ 16868, 10, -4 },
{ 2377, 10, -3 },
{ 3852, 10, -3 },
{ 31617, 10, -4 },
{ -564, 10, -2 },
{ 28257, 10, -4 },
{ 29982, 10, -4 },
{ 3645, 10, -3 },
{ 44702, 10, -4 },
{ 5224, 10, -3 },
{ 55615, 10, -4 },
{ 23063, 10, -4 },
{ 20794, 10, -4 },
{ 12324, 10, -4 },
{ -59994, 10, -4 },
{ -45022, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
10,
14,
23,
27,
34
},
aid2 {
23,
35,
19,
20,
27,
34,
35
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 858, 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 6
},
{
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 1
},
{
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 11
},
{
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 '00000371F07B38000000000000000000000000000001624000002C40
00000000000000818000001E00100000000F0CE19006320C83C004408800ADD2D8008208002422
000888818E0CC80E263A84F53B871928E6D61198A9879DDFC28F00000000000000000000000000
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 "ethyl
(3R,4aS)-1-(2-furylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylam
ino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate"
},
{
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 "(3R,4aS)-1-(2-furanylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxo-1-
pyrrolidinyl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylic
acid ethyl ester"
},
{
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 "ethyl
(3R,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxo
pyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4
a-carboxylate"
},
{
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 "ethyl
(3R,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propy
lamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate"
},
{
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 "ethyl
(3R,4aS)-1-(furan-2-ylmethyl)-2-oxidanylidene-3-[2-oxidanylidene-2-[3-(2-oxid
anylidenepyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a
-carboxylate"
},
{
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 "(3R,4aS)-1-(2-furfuryl)-2-keto-3-[2-keto-2-[3-(2-ketopyrro
lidino)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylic acid
ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H35N3O6/c1-2-34-25(33)26-11-4-3-9-21(26)29(18-
20-8-6-15-35-20)24(32)19(17-26)16-22(30)27-12-7-14-28-13-5-10-23(28)31/h6,8-9,
15,19H,2-5,7,10-14,16-18H2,1H3,(H,27,30)/t19-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IKZLSFFEDUXZNN-SIBVEZHUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "485.25258584"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H35N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "485.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C12CCCC=C1N(C(=O)C(C2)CC(=O)NCCCN3CCCC3=O)CC4=CC=C
O4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)[C@]12CCCC=C1N(C(=O)[C@H](C2)CC(=O)NCCCN3CCCC3=O)C
C4=CC=CO4"
},
{
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 { 109, 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 "485.25258584"
}
},
count {
heavy-atom 35,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}