PC-Compounds ::= {
{
id {
id cid 15945477
},
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
},
element {
s,
f,
o,
o,
n,
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,
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,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
30,
30,
30
},
aid2 {
14,
15,
29,
13,
26,
30,
8,
13,
40,
16,
17,
43,
15,
17,
9,
10,
31,
11,
32,
33,
12,
34,
35,
12,
36,
37,
38,
39,
14,
41,
42,
16,
18,
19,
20,
21,
22,
23,
24,
44,
25,
45,
27,
46,
28,
47,
26,
48,
26,
49,
29,
50,
29,
51,
52,
53,
54
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 66112, 10, -4 },
{ 2, 10, 0 },
{ 85133, 10, -4 },
{ 48511, 10, -4 },
{ 90486, 10, -4 },
{ 40421, 10, -4 },
{ 53511, 10, -4 },
{ 99996, 10, -4 },
{ 103086, 10, -4 },
{ 108086, 10, -4 },
{ 113086, 10, -4 },
{ 116177, 10, -4 },
{ 83054, 10, -4 },
{ 73544, 10, -4 },
{ 56602, 10, -4 },
{ 48511, 10, -4 },
{ 43511, 10, -4 },
{ 48511, 10, -4 },
{ 37634, 10, -4 },
{ 39851, 10, -4 },
{ 57172, 10, -4 },
{ 27688, 10, -4 },
{ 41701, 10, -4 },
{ 39851, 10, -4 },
{ 57172, 10, -4 },
{ 48511, 10, -4 },
{ 2181, 10, -3 },
{ 35823, 10, -4 },
{ 25878, 10, -4 },
{ 57172, 10, -4 },
{ 99026, 10, -4 },
{ 97022, 10, -4 },
{ 103734, 10, -4 },
{ 112235, 10, -4 },
{ 103938, 10, -4 },
{ 112438, 10, -4 },
{ 119151, 10, -4 },
{ 12184, 10, -3 },
{ 119277, 10, -4 },
{ 89197, 10, -4 },
{ 76454, 10, -4 },
{ 68658, 10, -4 },
{ 34525, 10, -4 },
{ 34482, 10, -4 },
{ 62541, 10, -4 },
{ 25167, 10, -4 },
{ 47867, 10, -4 },
{ 34482, 10, -4 },
{ 62541, 10, -4 },
{ 15644, 10, -4 },
{ 38345, 10, -4 },
{ 54072, 10, -4 },
{ 62541, 10, -4 },
{ 60272, 10, -4 }
},
y {
{ 1413, 10, -4 },
{ 46374, 10, -4 },
{ -4767, 10, -4 },
{ -41374, 10, -4 },
{ 11706, 10, -4 },
{ 4503, 10, -4 },
{ 14014, 10, -4 },
{ 8615, 10, -4 },
{ -895, 10, -4 },
{ 14493, 10, -4 },
{ -895, 10, -4 },
{ 8615, 10, -4 },
{ 5014, 10, -4 },
{ 8104, 10, -4 },
{ 4503, 10, -4 },
{ -1375, 10, -4 },
{ 14014, 10, -4 },
{ -11374, 10, -4 },
{ 22104, 10, -4 },
{ -16374, 10, -4 },
{ -16374, 10, -4 },
{ 21059, 10, -4 },
{ 31239, 10, -4 },
{ -26374, 10, -4 },
{ -26374, 10, -4 },
{ -31374, 10, -4 },
{ 29149, 10, -4 },
{ 3933, 10, -3 },
{ 38284, 10, -4 },
{ -46374, 10, -4 },
{ 14739, 10, -4 },
{ -2184, 10, -4 },
{ -7061, 10, -4 },
{ 19101, 10, -4 },
{ 19101, 10, -4 },
{ -7061, 10, -4 },
{ -2184, 10, -4 },
{ 6094, 10, -4 },
{ 13985, 10, -4 },
{ 1777, 10, -3 },
{ 13579, 10, -4 },
{ 11922, 10, -4 },
{ 2587, 10, -4 },
{ -13274, 10, -4 },
{ -13274, 10, -4 },
{ 15395, 10, -4 },
{ 31888, 10, -4 },
{ -29474, 10, -4 },
{ -29474, 10, -4 },
{ 28501, 10, -4 },
{ 44994, 10, -4 },
{ -51744, 10, -4 },
{ -49474, 10, -4 },
{ -41005, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
15,
18,
18,
19,
19,
20,
21,
22,
23,
24,
25,
27,
28
},
aid2 {
16,
17,
15,
17,
16,
20,
21,
22,
23,
24,
25,
27,
28,
26,
26,
29,
29
}
}
}
}
}
},
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 { 547, 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 5
},
{
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 2
},
{
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 7
},
{
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 '00000371E07B31004000000000000000000000000001E20000003060
0000000000000001D000001F04100000000C2CC5DF0EB39796C99408A8032772740082D82DE138
B00999B42E5C988C6EA2E4B91B9430286CD613E8E82790D0830E20000000000000004000000000
000000000000000000'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-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1
H-imidazol-4-yl]sulfanyl]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 "N-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1
H-imidazol-4-yl]thio]acetamide"
},
{
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-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyph
enyl)-1H-imidazol-4-yl]sulfanyl]acetamide"
},
{
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-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1
H-imidazol-4-yl]sulfanyl]acetamide"
},
{
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-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1
H-imidazol-4-yl]sulfanyl]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 "N-cyclopentyl-2-[[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1
H-imidazol-4-yl]thio]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/C23H24FN3O2S/c1-29-19-12-8-15(9-13-19)21-23(30-14
-20(28)25-18-4-2-3-5-18)27-22(26-21)16-6-10-17(24)11-7-16/h6-13,18H,2-5,14H2,1
H3,(H,25,28)(H,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JJEPJRWABJVGHL-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 { 49, 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 "425.15732635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H24FN3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(C=C3)F)SCC(=O)NC4CCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(C=C3)F)SCC(=O)NC4CCCC4"
},
{
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 { 923, 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 "425.15732635"
}
},
count {
heavy-atom 30,
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
}
}
}