PC-Compounds ::= {
{
id {
id cid 71499751
},
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
},
element {
f,
f,
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
21,
21,
21,
22,
22,
22,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
37,
37,
37,
20,
25,
17,
20,
24,
30,
23,
14,
17,
22,
23,
27,
54,
12,
13,
14,
20,
15,
38,
39,
16,
40,
41,
19,
17,
21,
42,
18,
43,
44,
19,
45,
46,
47,
23,
48,
49,
24,
50,
51,
26,
28,
52,
53,
29,
55,
31,
56,
57,
58,
59,
60,
30,
61,
62,
32,
33,
34,
63,
35,
64,
36,
37,
36,
65,
66
},
order {
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 14,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 17,
bottom 21,
below 42,
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
},
conformers {
{
x {
{ 79962, 10, -4 },
{ 89962, 10, -4 },
{ 99962, 10, -4 },
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 64456, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 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 },
{ 56366, 10, -4 },
{ 72641, 10, -4 },
{ 2068, 10, -3 },
{ 66147, 10, -4 },
{ 71147, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 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 },
{ 35446, 10, -4 },
{ 3146, 10, -3 },
{ 7801, 10, -3 },
{ 51758, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 2378, 10, -3 },
{ 1531, 10, -3 },
{ 1758, 10, -3 },
{ 68669, 10, -4 },
{ 77313, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 }
},
y {
{ 46012, 10, -4 },
{ 56012, 10, -4 },
{ 46012, 10, -4 },
{ 1012, 10, -4 },
{ -28988, 10, -4 },
{ 1012, 10, -4 },
{ -3992, 10, -3 },
{ 6012, 10, -4 },
{ -28988, 10, -4 },
{ 6012, 10, -4 },
{ -13988, 10, -4 },
{ -8988, 10, -4 },
{ -8641, 10, -4 },
{ -23988, 10, -4 },
{ -13988, 10, -4 },
{ -1378, 10, -3 },
{ -23988, 10, -4 },
{ -24196, 10, -4 },
{ -29334, 10, -4 },
{ -3988, 10, -4 },
{ -8988, 10, -4 },
{ -38988, 10, -4 },
{ 1012, 10, -4 },
{ -43988, 10, -4 },
{ 11012, 10, -4 },
{ -53933, 10, -4 },
{ 16012, 10, -4 },
{ 16012, 10, -4 },
{ -56012, 10, -4 },
{ -47352, 10, -4 },
{ 21012, 10, -4 },
{ 31012, 10, -4 },
{ 16012, 10, -4 },
{ 36012, 10, -4 },
{ 21012, 10, -4 },
{ 31012, 10, -4 },
{ 46012, 10, -4 },
{ -4238, 10, -4 },
{ -4238, 10, -4 },
{ -3943, 10, -4 },
{ -3851, 10, -4 },
{ -7788, 10, -4 },
{ -7943, 10, -4 },
{ -14841, 10, -4 },
{ -23135, 10, -4 },
{ -30033, 10, -4 },
{ -35534, 10, -4 },
{ -14814, 10, -4 },
{ -7911, 10, -4 },
{ -37911, 10, -4 },
{ -44814, 10, -4 },
{ 9936, 10, -4 },
{ 16838, 10, -4 },
{ 2912, 10, -4 },
{ -58082, 10, -4 },
{ 21838, 10, -4 },
{ 14936, 10, -4 },
{ 21382, 10, -4 },
{ 19112, 10, -4 },
{ 10643, 10, -4 },
{ -61676, 10, -4 },
{ -46704, 10, -4 },
{ 34112, 10, -4 },
{ 9812, 10, -4 },
{ 17912, 10, -4 },
{ 34112, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
11,
15,
24,
26,
29,
31,
31,
32,
33,
34,
35
},
aid2 {
24,
30,
20,
21,
26,
29,
30,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 892, 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 8
},
{
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 9
},
{
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 '00000371E07B39800000000000000000000000000001200000003C40
8000000000000081C000001F00100000000F0CE19816320C83C004408802ADD2D8008208002422
000888818E0CC80E263A84B53B873928E6D61198A9879DDFC28F00000200000000000000040000
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-(trifluoromethyl)phenyl]methy
lamino]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-(trifluo
romethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxyl
ic 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-(trif
luoromethyl)phenyl]methylamino]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-(trifluoromethyl)phenyl]me
thylamino]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-(trifl
uoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carbox
ylate"
},
{
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-(trifluorom
ethyl)benzyl]amino]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/C27H29F3N2O5/c1-2-36-25(35)26-11-4-3-10-22(26)32(
17-21-9-6-12-37-21)24(34)19(15-26)14-23(33)31-16-18-7-5-8-20(13-18)27(28,29)30
/h5-10,12-13,19H,2-4,11,14-17H2,1H3,(H,31,33)/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 "MKDLECDLLWLLOY-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 { 34, 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 "518.20285652"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H29F3N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "518.5"
},
{
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)NCC3=CC(=CC=C3)C(F)(F)
F)CC4=CC=CO4"
},
{
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)NCC3=CC(=CC=C3)
C(F)(F)F)CC4=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 { 888, 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 "518.20285652"
}
},
count {
heavy-atom 37,
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
}
}
}