PC-Compounds ::= {
{
id {
id cid 23724026
},
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
},
element {
f,
f,
f,
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,
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,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
27,
27,
27
},
aid2 {
28,
28,
28,
16,
19,
27,
20,
10,
11,
16,
17,
20,
40,
10,
12,
29,
30,
31,
32,
13,
33,
34,
13,
15,
14,
17,
35,
18,
36,
19,
18,
37,
38,
39,
21,
22,
23,
25,
41,
26,
42,
25,
26,
28,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 2366, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 124545, 10, -4 },
{ 141904, 10, -4 },
{ 63301, 10, -4 },
{ 115942, 10, -4 },
{ 71962, 10, -4 },
{ 106882, 10, -4 },
{ 115942, 10, -4 },
{ 106882, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 124583, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 133263, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 150583, 10, -4 },
{ 2866, 10, -3 },
{ 110818, 10, -4 },
{ 102836, 10, -4 },
{ 122051, 10, -4 },
{ 118033, 10, -4 },
{ 102836, 10, -4 },
{ 110818, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 137266, 10, -4 },
{ 129296, 10, -4 },
{ 71962, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 153662, 10, -4 },
{ 155964, 10, -4 },
{ 147504, 10, -4 }
},
y {
{ -4683, 10, -4 },
{ -18343, 10, -4 },
{ -22003, 10, -4 },
{ -8585, 10, -4 },
{ 1349, 10, -4 },
{ 16657, 10, -4 },
{ 6449, 10, -4 },
{ 1657, 10, -4 },
{ 22003, 10, -4 },
{ 16865, 10, -4 },
{ 131, 10, -3 },
{ 16657, 10, -4 },
{ 6657, 10, -4 },
{ 1657, 10, -4 },
{ 21657, 10, -4 },
{ 1415, 10, -4 },
{ 6657, 10, -4 },
{ 16657, 10, -4 },
{ 6382, 10, -4 },
{ 6657, 10, -4 },
{ 1657, 10, -4 },
{ -8343, 10, -4 },
{ 6657, 10, -4 },
{ -8343, 10, -4 },
{ -13343, 10, -4 },
{ 1657, 10, -4 },
{ 6315, 10, -4 },
{ -13343, 10, -4 },
{ 26794, 10, -4 },
{ 26701, 10, -4 },
{ 15804, 10, -4 },
{ 22702, 10, -4 },
{ -3388, 10, -4 },
{ -348, 10, -3 },
{ -4543, 10, -4 },
{ 27857, 10, -4 },
{ 19757, 10, -4 },
{ 11116, 10, -4 },
{ 11147, 10, -4 },
{ -4543, 10, -4 },
{ -11443, 10, -4 },
{ 12857, 10, -4 },
{ -19543, 10, -4 },
{ 4757, 10, -4 },
{ 934, 10, -4 },
{ 9394, 10, -4 },
{ 11696, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
14,
15,
17,
21,
21,
22,
23,
24,
24
},
aid2 {
13,
15,
14,
17,
18,
18,
22,
23,
25,
26,
25,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 561, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371E07B31800000000000000000000000000000000000003C60
80000000000000B14000001F00100000000C08E1981632C083C004008802255250028200002502
000888014864C80A2032C09595852108609600D8C9871888808EC8000040001000009000008000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-
(trifluoromethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(2-methoxy-1-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-y
l]-4-(trifluoromethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoqui
nolin-7-yl]-4-(trifluoromethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-
(trifluoromethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(2-methoxyethanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-
4-(trifluoromethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-
(trifluoromethyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H19F3N2O3/c1-28-12-18(26)25-9-8-13-4-7-17(10-1
5(13)11-25)24-19(27)14-2-5-16(6-3-14)20(21,22)23/h2-7,10H,8-9,11-12H2,1H3,(H,2
4,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SFZMDWWWNYNTCA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.13477696"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H19F3N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCC(=O)N1CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCC(=O)N1CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 586, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.13477696"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}