PC-Compounds ::= {
{
id {
id cid 53383964
},
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
},
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,
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
}
},
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,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
23,
23,
23,
24,
24,
24,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
38,
38,
38,
21,
27,
21,
22,
26,
31,
25,
15,
22,
24,
25,
29,
60,
13,
14,
15,
21,
13,
16,
19,
20,
39,
40,
17,
41,
42,
18,
18,
43,
44,
22,
23,
45,
46,
47,
48,
49,
50,
51,
52,
25,
53,
54,
26,
55,
56,
28,
57,
58,
59,
30,
61,
32,
62,
63,
31,
64,
65,
33,
34,
35,
66,
36,
67,
37,
38,
37,
68,
69
},
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,
single,
single,
single,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 13,
top 15,
bottom 14,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 23,
bottom 22,
below 45,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 99962, 10, -4 },
{ 109962, 10, -4 },
{ 5666, 10, -3 },
{ 3934, 10, -3 },
{ 73981, 10, -4 },
{ 74456, 10, -4 },
{ 6532, 10, -3 },
{ 5666, 10, -3 },
{ 82641, 10, -4 },
{ 48, 10, -1 },
{ 3, 10, 0 },
{ 39061, 10, -4 },
{ 5666, 10, -3 },
{ 48, 10, -1 },
{ 3, 10, 0 },
{ 6532, 10, -3 },
{ 39061, 10, -4 },
{ 2, 10, 0 },
{ 25033, 10, -4 },
{ 48, 10, -1 },
{ 6532, 10, -3 },
{ 73981, 10, -4 },
{ 5666, 10, -3 },
{ 73981, 10, -4 },
{ 6532, 10, -3 },
{ 5666, 10, -3 },
{ 66366, 10, -4 },
{ 82641, 10, -4 },
{ 76147, 10, -4 },
{ 81147, 10, -4 },
{ 91301, 10, -4 },
{ 91301, 10, -4 },
{ 99962, 10, -4 },
{ 99962, 10, -4 },
{ 108622, 10, -4 },
{ 108622, 10, -4 },
{ 99962, 10, -4 },
{ 43107, 10, -4 },
{ 35124, 10, -4 },
{ 60646, 10, -4 },
{ 52675, 10, -4 },
{ 23891, 10, -4 },
{ 27909, 10, -4 },
{ 6532, 10, -3 },
{ 39132, 10, -4 },
{ 20024, 10, -4 },
{ 138, 10, -2 },
{ 19976, 10, -4 },
{ 30415, 10, -4 },
{ 21954, 10, -4 },
{ 19652, 10, -4 },
{ 76101, 10, -4 },
{ 80087, 10, -4 },
{ 50555, 10, -4 },
{ 5454, 10, -3 },
{ 6286, 10, -3 },
{ 5666, 10, -3 },
{ 5046, 10, -3 },
{ 8801, 10, -3 },
{ 61758, 10, -4 },
{ 8052, 10, -3 },
{ 76535, 10, -4 },
{ 78669, 10, -4 },
{ 87313, 10, -4 },
{ 85932, 10, -4 },
{ 99962, 10, -4 },
{ 113991, 10, -4 },
{ 113991, 10, -4 }
},
y {
{ 46012, 10, -4 },
{ 56012, 10, -4 },
{ 46012, 10, -4 },
{ 1012, 10, -4 },
{ 1012, 10, -4 },
{ -28988, 10, -4 },
{ -3992, 10, -3 },
{ 6012, 10, -4 },
{ -28988, 10, -4 },
{ 6012, 10, -4 },
{ -13988, 10, -4 },
{ -1378, 10, -3 },
{ -8641, 10, -4 },
{ -8988, 10, -4 },
{ -23988, 10, -4 },
{ -24196, 10, -4 },
{ -13988, 10, -4 },
{ -29334, 10, -4 },
{ -13741, 10, -4 },
{ -51, 10, -2 },
{ -3988, 10, -4 },
{ -23988, 10, -4 },
{ -8988, 10, -4 },
{ -38988, 10, -4 },
{ 1012, 10, -4 },
{ -43988, 10, -4 },
{ 11012, 10, -4 },
{ -53933, 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 },
{ -3943, 10, -4 },
{ -3851, 10, -4 },
{ -4238, 10, -4 },
{ -4238, 10, -4 },
{ -23135, 10, -4 },
{ -30033, 10, -4 },
{ -7788, 10, -4 },
{ -35534, 10, -4 },
{ -7541, 10, -4 },
{ -13717, 10, -4 },
{ -19941, 10, -4 },
{ -2021, 10, -4 },
{ 281, 10, -4 },
{ -818, 10, -3 },
{ -14814, 10, -4 },
{ -7911, 10, -4 },
{ -37911, 10, -4 },
{ -44814, 10, -4 },
{ 11012, 10, -4 },
{ 17212, 10, -4 },
{ 11012, 10, -4 },
{ 2912, 10, -4 },
{ -58082, 10, -4 },
{ 21838, 10, -4 },
{ 14936, 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-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
11,
17,
26,
28,
30,
32,
32,
33,
34,
35,
36
},
aid2 {
26,
31,
21,
23,
28,
30,
31,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 949, 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 8
},
{
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 "methyl
(3S,4aR)-1-(2-furylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl
)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydroquinoline-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 "(3S,4aR)-1-(2-furanylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2
-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydroquinoline-4a
-carboxylic acid methyl 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 "methyl
(3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-ox
o-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydroquinoline
-4a-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 "methyl
(3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromet
hyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydroquinoline-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 "methyl
(3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxidanylidene-3-[2-oxidanylidene
-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydroquinoline-
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 "(3S,4aR)-1-(2-furfuryl)-2-keto-3-[2-keto-2-[[3-(trifluorom
ethyl)benzyl]amino]ethyl]-6,6-dimethyl-3,4,5,7-tetrahydroquinoline-4a-carboxyl
ic acid methyl 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/C28H31F3N2O5/c1-26(2)10-9-22-27(17-26,25(36)37-3)
14-19(24(35)33(22)16-21-8-5-11-38-21)13-23(34)32-15-18-6-4-7-20(12-18)28(29,30
)31/h4-9,11-12,19H,10,13-17H2,1-3H3,(H,32,34)/t19-,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VHODGSJSXRDMHG-XHCCPWGMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "532.21850658"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H31F3N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC=C2C(C1)(CC(C(=O)N2CC3=CC=CO3)CC(=O)NCC4=CC(=CC=C4)C
(F)(F)F)C(=O)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC=C2[C@](C1)(C[C@H](C(=O)N2CC3=CC=CO3)CC(=O)NCC4=CC(=
CC=C4)C(F)(F)F)C(=O)OC)C"
},
{
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 "532.21850658"
}
},
count {
heavy-atom 38,
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
}
}
}