PC-Compounds ::= {
{
id {
id cid 3202857
},
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
},
element {
s,
f,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32
},
aid2 {
26,
32,
23,
12,
17,
7,
12,
42,
13,
16,
17,
8,
9,
33,
10,
34,
35,
11,
36,
37,
11,
38,
39,
40,
41,
13,
14,
43,
15,
18,
20,
21,
23,
24,
19,
22,
44,
26,
45,
46,
25,
47,
48,
49,
50,
25,
51,
27,
28,
52,
53,
30,
29,
54,
29,
55,
56,
31,
57,
32,
58,
59
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 12,
bottom 14,
below 43,
parity any,
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
},
conformers {
{
x {
{ 105584, 10, -4 },
{ 87788, 10, -4 },
{ 53147, 10, -4 },
{ 79128, 10, -4 },
{ 44487, 10, -4 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 34782, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 53147, 10, -4 },
{ 43147, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 96448, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 97494, 10, -4 },
{ 107275, 10, -4 },
{ 112275, 10, -4 },
{ 41026, 10, -4 },
{ 40982, 10, -4 },
{ 3543, 10, -3 },
{ 21675, 10, -4 },
{ 29791, 10, -4 },
{ 26916, 10, -4 },
{ 19336, 10, -4 },
{ 14984, 10, -4 },
{ 15851, 10, -4 },
{ 41388, 10, -4 },
{ 61808, 10, -4 },
{ 75837, 10, -4 },
{ 91774, 10, -4 },
{ 83803, 10, -4 },
{ 47778, 10, -4 },
{ 43147, 10, -4 },
{ 36947, 10, -4 },
{ 43147, 10, -4 },
{ 75837, 10, -4 },
{ 56438, 10, -4 },
{ 61808, 10, -4 },
{ 84497, 10, -4 },
{ 56438, 10, -4 },
{ 70468, 10, -4 },
{ 92886, 10, -4 },
{ 109797, 10, -4 },
{ 118441, 10, -4 }
},
y {
{ 1567, 10, -4 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 12445, 10, -4 },
{ -1567, 10, -4 },
{ 14524, 10, -4 },
{ 5864, 10, -4 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ -12445, 10, -4 },
{ -14524, 10, -4 },
{ -5864, 10, -4 },
{ 5877, 10, -4 },
{ 12445, 10, -4 },
{ 18611, 10, -4 },
{ -5212, 10, -4 },
{ -6937, 10, -4 },
{ 20421, 10, -4 },
{ 17046, 10, -4 },
{ 9508, 10, -4 },
{ 1257, 10, -4 },
{ -787, 10, -3 },
{ 37, 10, -2 },
{ -144, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -306, 10, -2 },
{ -113, 10, -2 },
{ -175, 10, -2 },
{ -237, 10, -2 },
{ -306, 10, -2 },
{ 144, 10, -2 },
{ -387, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ 387, 10, -2 },
{ -16594, 10, -4 },
{ -20188, 10, -4 },
{ -5216, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
13,
14,
14,
15,
16,
16,
18,
20,
22,
23,
24,
26,
27,
28,
30,
31
},
aid2 {
26,
32,
12,
15,
18,
20,
23,
24,
22,
25,
25,
27,
28,
30,
29,
29,
31,
32
}
}
}
}
}
},
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 { 641, 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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B31004000000000000000000000000001A20000003060
0000000000000001D000001F04100000000C28C5D80CB2C183C000088C0225525000830080210A
10488899886488086032E095B1942008609600E8C8071888808E80000000001000000000000000
200000000000000000'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 "N-cyclopentyl-2-(2-fluoro-N-[2-(2-thienyl)acetyl]anilino)-
2-(o-tolyl)acetamide"
},
{
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 "N-cyclopentyl-2-(2-fluoro-N-(1-oxo-2-thiophen-2-ylethyl)an
ilino)-2-(2-methylphenyl)acetamide"
},
{
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 "N-cyclopentyl-2-(2-fluoro-N-(2-thiophen-2-yl
acetyl)anilino)-2-(2-methylphenyl)acetamide"
},
{
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 "N-cyclopentyl-2-(2-fluoro-N-(2-thiophen-2-ylacetyl)anilino
)-2-(2-methylphenyl)acetamide"
},
{
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 "N-cyclopentyl-2-[(2-fluorophenyl)-(2-thiophen-2-ylethanoyl
)amino]-2-(2-methylphenyl)ethanamide"
},
{
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 "N-cyclopentyl-2-(2-fluoro-N-[2-(2-thienyl)acetyl]anilino)-
2-(o-tolyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H27FN2O2S/c1-18-9-2-5-13-21(18)25(26(31)28-19-
10-3-4-11-19)29(23-15-7-6-14-22(23)27)24(30)17-20-12-8-16-32-20/h2,5-9,12-16,1
9,25H,3-4,10-11,17H2,1H3,(H,28,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LYDFQPMJWCHQIC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "450.17772744"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H27FN2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "450.6"
},
{
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=CC=C1C(C(=O)NC2CCCC2)N(C3=CC=CC=C3F)C(=O)CC4=CC=CS4"
},
{
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=CC=C1C(C(=O)NC2CCCC2)N(C3=CC=CC=C3F)C(=O)CC4=CC=CS4"
},
{
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 { 776, 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 "450.17772744"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}