PC-Compounds ::= {
{
id {
id cid 24747289
},
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
},
element {
s,
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,
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,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
18,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
18,
23,
35,
35,
35,
17,
19,
27,
19,
10,
11,
17,
17,
22,
44,
12,
14,
36,
13,
15,
37,
13,
38,
39,
40,
41,
16,
42,
43,
16,
19,
18,
20,
21,
45,
23,
25,
24,
46,
47,
26,
30,
31,
28,
48,
29,
49,
50,
51,
52,
29,
53,
54,
32,
55,
33,
56,
34,
57,
34,
58,
35
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 12,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 15,
bottom 13,
below 37,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 127596, 10, -4 },
{ 113507, 10, -4 },
{ 126363, 10, -4 },
{ 73972, 10, -4 },
{ 72098, 10, -4 },
{ 55625, 10, -4 },
{ 85106, 10, -4 },
{ 9103, 10, -3 },
{ 88667, 10, -4 },
{ 82931, 10, -4 },
{ 100072, 10, -4 },
{ 94337, 10, -4 },
{ 68497, 10, -4 },
{ 68497, 10, -4 },
{ 62619, 10, -4 },
{ 83369, 10, -4 },
{ 52619, 10, -4 },
{ 65406, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 89293, 10, -4 },
{ 3732, 10, -3 },
{ 96954, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 69008, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 106351, 10, -4 },
{ 95217, 10, -4 },
{ 114011, 10, -4 },
{ 102878, 10, -4 },
{ 112275, 10, -4 },
{ 119935, 10, -4 },
{ 93542, 10, -4 },
{ 78056, 10, -4 },
{ 103917, 10, -4 },
{ 105046, 10, -4 },
{ 9931, 10, -3 },
{ 90492, 10, -4 },
{ 63011, 10, -4 },
{ 7057, 10, -3 },
{ 96856, 10, -4 },
{ 48709, 10, -4 },
{ 83467, 10, -4 },
{ 86193, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 74904, 10, -4 },
{ 67092, 10, -4 },
{ 63111, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 107427, 10, -4 },
{ 89391, 10, -4 },
{ 119837, 10, -4 },
{ 101801, 10, -4 }
},
y {
{ 12336, 10, -4 },
{ -53693, 10, -4 },
{ -54926, 10, -4 },
{ -39605, 10, -4 },
{ -8698, 10, -4 },
{ 45415, 10, -4 },
{ 40063, 10, -4 },
{ 457, 10, -3 },
{ -11706, 10, -4 },
{ 16323, 10, -4 },
{ 24515, 10, -4 },
{ 25889, 10, -4 },
{ 34081, 10, -4 },
{ 12293, 10, -4 },
{ 28473, 10, -4 },
{ 20383, 10, -4 },
{ -5278, 10, -4 },
{ 20383, 10, -4 },
{ 37984, 10, -4 },
{ 2843, 10, -3 },
{ 25383, 10, -4 },
{ -21554, 10, -4 },
{ 15383, 10, -4 },
{ -27982, 10, -4 },
{ 30383, 10, -4 },
{ 10383, 10, -4 },
{ 54926, 10, -4 },
{ 25383, 10, -4 },
{ 15383, 10, -4 },
{ -24561, 10, -4 },
{ -3783, 10, -3 },
{ -30989, 10, -4 },
{ -44258, 10, -4 },
{ -40837, 10, -4 },
{ -47265, 10, -4 },
{ 936, 10, -3 },
{ 31478, 10, -4 },
{ 21025, 10, -4 },
{ 29591, 10, -4 },
{ 37783, 10, -4 },
{ 38945, 10, -4 },
{ 9404, 10, -4 },
{ 645, 10, -3 },
{ -9585, 10, -4 },
{ 34324, 10, -4 },
{ -19433, 10, -4 },
{ -26923, 10, -4 },
{ 36583, 10, -4 },
{ 4183, 10, -4 },
{ 56842, 10, -4 },
{ 60822, 10, -4 },
{ 5301, 10, -3 },
{ 28483, 10, -4 },
{ 12283, 10, -4 },
{ -18456, 10, -4 },
{ -3995, 10, -3 },
{ -28869, 10, -4 },
{ -50363, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
10,
11,
18,
20,
21,
21,
23,
24,
24,
25,
26,
28,
30,
31,
32,
33
},
aid2 {
18,
23,
36,
37,
20,
21,
23,
25,
26,
30,
31,
28,
29,
29,
32,
33,
34,
34
}
}
}
}
}
},
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 { 855, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 5
},
{
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 '00000371E07B31804000000000000000000000000001624000003060
8000040000004801F400001F04100000000C28C1D8163309C3C004088C0220D218008300802008
104888990804C888243AA0B1118430086E8602A8A90798C8E08E40000000000400008000000000
080000000000000000'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
(1R,5S)-3-(benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]
-8-azabicyclo[3.2.1]oct-2-ene-2-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 "(1R,5S)-3-(1-benzothiophen-2-yl)-8-[oxo-[[4-(trifluorometh
yl)phenyl]methylamino]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-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
(1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]
methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-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
(1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoy
l]-8-azabicyclo[3.2.1]oct-2-ene-2-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
(1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoy
l]-8-azabicyclo[3.2.1]oct-2-ene-2-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 "(1R,5S)-3-(benzothiophen-2-yl)-8-[[4-(trifluoromethyl)benz
yl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic 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/C26H23F3N2O3S/c1-34-24(32)23-19(22-12-16-4-2-3-5-
21(16)35-22)13-18-10-11-20(23)31(18)25(33)30-14-15-6-8-17(9-7-15)26(27,28)29/h
2-9,12,18,20H,10-11,13-14H2,1H3,(H,30,33)/t18-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IQZRCDVQSJNFCA-AZUAARDMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 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 "500.13814826"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H23F3N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1=C(CC2CCC1N2C(=O)NCC3=CC=C(C=C3)C(F)(F)F)C4=CC5=C
C=CC=C5S4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1=C(C[C@@H]2CC[C@H]1N2C(=O)NCC3=CC=C(C=C3)C(F)(F)F
)C4=CC5=CC=CC=C5S4"
},
{
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 { 869, 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 "500.13814826"
}
},
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
}
}
}