PC-Compounds ::= {
{
id {
id cid 3202507
},
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
},
element {
s,
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,
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,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30
},
aid2 {
15,
23,
24,
30,
25,
13,
17,
8,
13,
40,
14,
16,
17,
9,
10,
31,
11,
32,
33,
12,
34,
35,
12,
36,
37,
38,
39,
14,
15,
41,
18,
20,
21,
19,
22,
42,
24,
43,
44,
25,
45,
26,
46,
23,
47,
48,
28,
27,
27,
49,
50,
29,
51,
30,
52,
53
},
order {
single,
single,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 7,
top 13,
bottom 15,
below 41,
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
},
conformers {
{
x {
{ 62378, 10, -4 },
{ 34782, 10, -4 },
{ 44487, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 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 },
{ 78558, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 75468, 10, -4 },
{ 65468, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 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 },
{ 84454, 10, -4 },
{ 40502, 10, -4 },
{ 48472, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 79112, 10, -4 },
{ 61823, 10, -4 },
{ 75837, 10, -4 },
{ 61808, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ 20684, 10, -4 },
{ 14751, 10, -4 },
{ -30194, 10, -4 },
{ -10194, 10, -4 },
{ 14806, 10, -4 },
{ 4806, 10, -4 },
{ -194, 10, -4 },
{ -194, 10, -4 },
{ 3873, 10, -4 },
{ -10139, 10, -4 },
{ -3558, 10, -4 },
{ -12219, 10, -4 },
{ -194, 10, -4 },
{ 4806, 10, -4 },
{ 14806, 10, -4 },
{ -10194, 10, -4 },
{ 4806, 10, -4 },
{ 20684, 10, -4 },
{ -194, 10, -4 },
{ -15194, 10, -4 },
{ -15194, 10, -4 },
{ 30194, 10, -4 },
{ 30194, 10, -4 },
{ 4806, 10, -4 },
{ -25194, 10, -4 },
{ -25194, 10, -4 },
{ -30194, 10, -4 },
{ 738, 10, -4 },
{ 817, 10, -3 },
{ 1683, 10, -3 },
{ -3571, 10, -4 },
{ 7517, 10, -4 },
{ 9243, 10, -4 },
{ -10139, 10, -4 },
{ -16306, 10, -4 },
{ -7203, 10, -4 },
{ 1049, 10, -4 },
{ -18115, 10, -4 },
{ -1474, 10, -3 },
{ 11006, 10, -4 },
{ -1394, 10, -4 },
{ 18768, 10, -4 },
{ -4944, 10, -4 },
{ -4944, 10, -4 },
{ -12094, 10, -4 },
{ -12094, 10, -4 },
{ 3521, 10, -3 },
{ 3521, 10, -3 },
{ -28294, 10, -4 },
{ -36394, 10, -4 },
{ -5326, 10, -4 },
{ 7522, 10, -4 },
{ 22494, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
14,
15,
16,
16,
18,
20,
21,
22,
24,
25,
26,
28,
29
},
aid2 {
15,
23,
24,
30,
13,
18,
20,
21,
22,
25,
26,
23,
28,
27,
27,
29,
30
}
}
}
}
}
},
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 { 602, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07B31006000000000000000000000000001A24400003000
0000000000000001F000001F04100000000828C5D00CB0C183C000088C0025525000830080210A
10488899886488086032E095B1942008609600E8C8071808000000000000000000000000000000
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-fluoro-N-[2-(2-thienyl)acetyl]anilino)-
2-(2-thienyl)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-fluoro-N-(1-oxo-2-thiophen-2-ylethyl)an
ilino)-2-thiophen-2-ylacetamide"
},
{
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-fluoro-N-(2-thiophen-2-yl
acetyl)anilino)-2-thiophen-2-ylacetamide"
},
{
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-fluoro-N-(2-thiophen-2-ylacetyl)anilino
)-2-thiophen-2-ylacetamide"
},
{
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-fluorophenyl)-(2-thiophen-2-ylethanoyl
)amino]-2-thiophen-2-yl-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-fluoro-N-[2-(2-thienyl)acetyl]anilino)-
2-(2-thienyl)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/C23H23FN2O2S2/c24-16-6-3-9-18(14-16)26(21(27)15-1
9-10-4-12-29-19)22(20-11-5-13-30-20)23(28)25-17-7-1-2-8-17/h3-6,9-14,17,22H,1-
2,7-8,15H2,(H,25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GUGYJMDFXGYDGA-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 { 47, 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 "442.11849849"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H23FN2O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)NC(=O)C(C2=CC=CS2)N(C3=CC(=CC=C3)F)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 "C1CCC(C1)NC(=O)C(C2=CC=CS2)N(C3=CC(=CC=C3)F)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 { 106, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.11849849"
}
},
count {
heavy-atom 30,
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
}
}
}