PC-Compounds ::= {
{
id {
id cid 23727689
},
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
},
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,
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,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
37,
37,
37,
21,
35,
22,
36,
20,
9,
10,
14,
20,
31,
52,
11,
12,
38,
13,
39,
40,
15,
17,
16,
41,
42,
15,
43,
44,
18,
20,
45,
19,
23,
46,
47,
21,
48,
24,
25,
22,
49,
22,
26,
27,
28,
50,
29,
51,
32,
53,
33,
54,
30,
55,
30,
56,
57,
60,
61,
62,
34,
58,
34,
59,
37,
63,
64,
65,
66,
67,
68
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 12,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 20,
bottom 18,
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
},
conformers {
{
x {
{ 36641, 10, -4 },
{ 46641, 10, -4 },
{ 56641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 81282, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 72622, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 81282, 10, -4 },
{ 37702, 10, -4 },
{ 72622, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 46641, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 37981, 10, -4 },
{ 55301, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 37981, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 20038, 10, -4 },
{ 20038, 10, -4 },
{ 46641, 10, -4 },
{ 60671, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 57422, 10, -4 },
{ 61407, 10, -4 },
{ 59286, 10, -4 },
{ 51316, 10, -4 },
{ 67252, 10, -4 },
{ 4452, 10, -3 },
{ 40535, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 75913, 10, -4 },
{ 89942, 10, -4 },
{ 86651, 10, -4 },
{ 32611, 10, -4 },
{ 60671, 10, -4 },
{ 89942, 10, -4 },
{ 103972, 10, -4 },
{ 103972, 10, -4 },
{ 32611, 10, -4 },
{ 60671, 10, -4 },
{ 75082, 10, -4 },
{ 81282, 10, -4 },
{ 87482, 10, -4 },
{ 13839, 10, -4 },
{ 20062, 10, -4 },
{ 26238, 10, -4 },
{ 26238, 10, -4 },
{ 20062, 10, -4 },
{ 13839, 10, -4 }
},
y {
{ -37621, 10, -4 },
{ -47621, 10, -4 },
{ -37621, 10, -4 },
{ 17138, 10, -4 },
{ 37621, 10, -4 },
{ 2379, 10, -4 },
{ 22379, 10, -4 },
{ 2379, 10, -4 },
{ 17379, 10, -4 },
{ 32379, 10, -4 },
{ 22379, 10, -4 },
{ 7379, 10, -4 },
{ 37379, 10, -4 },
{ 17379, 10, -4 },
{ 32379, 10, -4 },
{ 2379, 10, -4 },
{ 17033, 10, -4 },
{ 22379, 10, -4 },
{ 37726, 10, -4 },
{ 7379, 10, -4 },
{ 22171, 10, -4 },
{ 32587, 10, -4 },
{ -7621, 10, -4 },
{ 32379, 10, -4 },
{ 17379, 10, -4 },
{ -12621, 10, -4 },
{ -12621, 10, -4 },
{ 37379, 10, -4 },
{ 22379, 10, -4 },
{ 32379, 10, -4 },
{ -7621, 10, -4 },
{ -22621, 10, -4 },
{ -22621, 10, -4 },
{ -27621, 10, -4 },
{ 7138, 10, -4 },
{ 47621, 10, -4 },
{ -37621, 10, -4 },
{ 14279, 10, -4 },
{ 31303, 10, -4 },
{ 38205, 10, -4 },
{ 1553, 10, -4 },
{ 8456, 10, -4 },
{ 42129, 10, -4 },
{ 42129, 10, -4 },
{ 14279, 10, -4 },
{ 8205, 10, -4 },
{ 1303, 10, -4 },
{ 10833, 10, -4 },
{ 43926, 10, -4 },
{ 35479, 10, -4 },
{ 11179, 10, -4 },
{ 5479, 10, -4 },
{ -9521, 10, -4 },
{ -9521, 10, -4 },
{ 43579, 10, -4 },
{ 19279, 10, -4 },
{ 35479, 10, -4 },
{ -25721, 10, -4 },
{ -25721, 10, -4 },
{ -7621, 10, -4 },
{ -13821, 10, -4 },
{ -7621, 10, -4 },
{ 7114, 10, -4 },
{ 938, 10, -4 },
{ 7162, 10, -4 },
{ 47597, 10, -4 },
{ 53821, 10, -4 },
{ 47645, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
11,
11,
14,
15,
17,
18,
18,
19,
21,
23,
23,
24,
25,
26,
27,
28,
29,
32,
33
},
aid2 {
12,
15,
17,
20,
19,
21,
24,
25,
22,
22,
26,
27,
28,
29,
32,
33,
30,
30,
34,
34
}
}
}
}
}
},
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 { 722, 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 7
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B31800000000000000000000000000000000000003C60
C1000000000000B15000001F00100000000C2CC19816320683C004008802215210008208002020
000888818E8C880D663284B53B94302A64D2118AA807B8D8F38EE000010000104000C000020000
208000000000000000'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 "(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl
]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenyl-acetamide"
},
{
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 "(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl
]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide"
},
{
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 "(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluor
omethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-
2-phenylacetamide"
},
{
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 "(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl
]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide"
},
{
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 "(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl
]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenyl-ethanamide"
},
{
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 "(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl
]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16
-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32
/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DKMACHNQISHMDN-RPLLCQBOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "512.22867734"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H31F3N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "512.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC(=O)C(C1=CC=CC=C1)N2CCC3=CC(=C(C=C3C2CCC4=CC=C(C=C4)C(F
)(F)F)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=
C(C=C4)C(F)(F)F)OC)OC"
},
{
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 { 508, 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 "512.22867734"
}
},
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
}
}
}