PC-Compounds ::= {
{
id {
id cid 3202944
},
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
},
element {
s,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
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,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
25,
31,
12,
16,
26,
32,
7,
12,
42,
13,
15,
16,
8,
9,
33,
10,
34,
35,
11,
36,
37,
11,
38,
39,
40,
41,
13,
14,
43,
17,
18,
20,
21,
19,
22,
44,
23,
45,
25,
46,
47,
26,
48,
27,
49,
24,
50,
24,
51,
52,
29,
28,
28,
53,
54,
30,
55,
31,
56,
57,
58,
59,
60
},
order {
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,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
60
},
conformers {
{
x {
{ 34782, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 87788, 10, -4 },
{ 61808, 10, -4 },
{ 96448, 10, -4 },
{ 105584, 10, -4 },
{ 97494, 10, -4 },
{ 112275, 10, -4 },
{ 107275, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 44487, 10, -4 },
{ 91249, 10, -4 },
{ 1106, 10, -2 },
{ 102484, 10, -4 },
{ 91294, 10, -4 },
{ 96846, 10, -4 },
{ 117291, 10, -4 },
{ 116424, 10, -4 },
{ 105359, 10, -4 },
{ 112939, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 56438, 10, -4 },
{ 84497, 10, -4 },
{ 40502, 10, -4 },
{ 48472, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 56438, 10, -4 },
{ 84497, 10, -4 },
{ 70468, 10, -4 },
{ 75837, 10, -4 },
{ 61808, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 },
{ 38287, 10, -4 },
{ 44487, 10, -4 },
{ 50687, 10, -4 }
},
y {
{ 17445, 10, -4 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 6567, 10, -4 },
{ -7445, 10, -4 },
{ -864, 10, -4 },
{ -9524, 10, -4 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 375, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ 3433, 10, -4 },
{ 10864, 10, -4 },
{ 19524, 10, -4 },
{ -375, 10, -2 },
{ -877, 10, -4 },
{ 10212, 10, -4 },
{ 11937, 10, -4 },
{ -7445, 10, -4 },
{ -13611, 10, -4 },
{ -4508, 10, -4 },
{ 3743, 10, -4 },
{ -15421, 10, -4 },
{ -12046, 10, -4 },
{ 137, 10, -2 },
{ 13, 10, -2 },
{ 194, 10, -2 },
{ 194, 10, -2 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -94, 10, -2 },
{ -94, 10, -2 },
{ 356, 10, -2 },
{ 356, 10, -2 },
{ 437, 10, -2 },
{ -256, 10, -2 },
{ -337, 10, -2 },
{ -2632, 10, -4 },
{ 10216, 10, -4 },
{ 25188, 10, -4 },
{ -375, 10, -2 },
{ -437, 10, -2 },
{ -375, 10, -2 }
},
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,
15,
17,
18,
20,
21,
22,
23,
25,
26,
27,
29,
30
},
aid2 {
25,
31,
12,
17,
18,
20,
21,
22,
23,
26,
27,
24,
24,
29,
28,
28,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 618, 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 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 "2021.05.07"
},
value binary '00000371E07B30004000000000000000000000000001A20000003060
0000000000000001D000001E04100000000C2CC5D806B2C783C004088C0225525000830880212A
104888998E6C880C6632E4B5BB94302866D619E8E80798D8838E00000002000000000000000400
000000000000000000'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-(3-methoxy-N-[2-(2-thienyl)acetyl]anilino)
-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 "2021.05.07"
},
value sval "N-cyclopentyl-2-(3-methoxy-N-(1-oxo-2-thiophen-2-ylethyl)a
nilino)-2-phenylacetamide"
},
{
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-(3-methoxy-N-(2-thiophen-2-y
lacetyl)anilino)-2-phenylacetamide"
},
{
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-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilin
o)-2-phenylacetamide"
},
{
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-[(3-methoxyphenyl)-(2-thiophen-2-ylethanoy
l)amino]-2-phenyl-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-(3-methoxy-N-[2-(2-thienyl)acetyl]anilino)
-2-phenyl-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/C26H28N2O3S/c1-31-22-14-7-13-21(17-22)28(24(29)18
-23-15-8-16-32-23)25(19-9-3-2-4-10-19)26(30)27-20-11-5-6-12-20/h2-4,7-10,13-17
,20,25H,5-6,11-12,18H2,1H3,(H,27,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YOVSSURQEFCQPQ-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 { 49, 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 "448.18206393"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)N(C(C2=CC=CC=C2)C(=O)NC3CCCC3)C(=O)CC4=CC=C
S4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)N(C(C2=CC=CC=C2)C(=O)NC3CCCC3)C(=O)CC4=CC=C
S4"
},
{
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 "448.18206393"
}
},
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
}
}
}