PC-Compounds ::= {
{
id {
id cid 52085347
},
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
},
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,
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,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
15,
15,
16,
16,
17,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
12,
14,
14,
27,
11,
21,
13,
8,
10,
14,
9,
13,
31,
9,
12,
28,
29,
15,
16,
13,
20,
30,
32,
18,
33,
19,
34,
18,
19,
22,
35,
36,
37,
38,
39,
23,
24,
40,
41,
42,
25,
43,
26,
44,
27,
45,
27,
46
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 4,
top 20,
bottom 13,
below 30,
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
},
conformers {
{
x {
{ 32601, 10, -4 },
{ 2, 10, 0 },
{ 118811, 10, -4 },
{ 89086, 10, -4 },
{ 74223, 10, -4 },
{ 37601, 10, -4 },
{ 62633, 10, -4 },
{ 45691, 10, -4 },
{ 55202, 10, -4 },
{ 37601, 10, -4 },
{ 79575, 10, -4 },
{ 42601, 10, -4 },
{ 72144, 10, -4 },
{ 29511, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 37601, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 77496, 10, -4 },
{ 96517, 10, -4 },
{ 37601, 10, -4 },
{ 94438, 10, -4 },
{ 106028, 10, -4 },
{ 101869, 10, -4 },
{ 113459, 10, -4 },
{ 11138, 10, -3 },
{ 52291, 10, -4 },
{ 60087, 10, -4 },
{ 84182, 10, -4 },
{ 61344, 10, -4 },
{ 46245, 10, -4 },
{ 23571, 10, -4 },
{ 5163, 10, -3 },
{ 23571, 10, -4 },
{ 5163, 10, -3 },
{ 8356, 10, -3 },
{ 76207, 10, -4 },
{ 71431, 10, -4 },
{ 31401, 10, -4 },
{ 37601, 10, -4 },
{ 43801, 10, -4 },
{ 88541, 10, -4 },
{ 107317, 10, -4 },
{ 10058, 10, -3 },
{ 119356, 10, -4 }
},
y {
{ 17011, 10, -4 },
{ 441, 10, -3 },
{ 38378, 10, -4 },
{ 11612, 10, -4 },
{ -177, 10, -3 },
{ 1622, 10, -4 },
{ 11101, 10, -4 },
{ 75, 10, -2 },
{ 441, 10, -3 },
{ -8378, 10, -4 },
{ 14702, 10, -4 },
{ 17011, 10, -4 },
{ 8011, 10, -4 },
{ 75, 10, -2 },
{ -13378, 10, -4 },
{ -13378, 10, -4 },
{ -28378, 10, -4 },
{ -23378, 10, -4 },
{ -23378, 10, -4 },
{ 24484, 10, -4 },
{ 18304, 10, -4 },
{ -38378, 10, -4 },
{ 28085, 10, -4 },
{ 15214, 10, -4 },
{ 34776, 10, -4 },
{ 21905, 10, -4 },
{ 31686, 10, -4 },
{ -1064, 10, -4 },
{ 593, 10, -4 },
{ 18851, 10, -4 },
{ 17166, 10, -4 },
{ 22027, 10, -4 },
{ -10278, 10, -4 },
{ -10278, 10, -4 },
{ -26478, 10, -4 },
{ -26478, 10, -4 },
{ 25773, 10, -4 },
{ 30548, 10, -4 },
{ 23195, 10, -4 },
{ -38378, 10, -4 },
{ -44578, 10, -4 },
{ -38378, 10, -4 },
{ 30001, 10, -4 },
{ 9149, 10, -4 },
{ 40841, 10, -4 },
{ 19989, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
8,
10,
10,
11,
15,
16,
17,
17,
21,
21,
23,
24,
25,
26
},
aid2 {
12,
14,
8,
14,
12,
15,
16,
4,
18,
19,
18,
19,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 57, 10, 1 }
},
{
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 6
},
{
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 '00000371E07B31006000000000000000000000000001000000003060
00000000000000014000001F04100000000C1CE5D80EB2C683C004088C02255250028208006122
080888814E6C880E6622C4B19F973828E4D611D8E80790C0000E08000000000000001000000000
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 "(2S)-2-(4-fluorophenoxy)-N-[[3-(p-tolyl)-2-thioxo-thiazol-
4-yl]methyl]propanamide"
},
{
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 "(2S)-2-(4-fluorophenoxy)-N-[[3-(4-methylphenyl)-2-sulfanyl
idene-4-thiazolyl]methyl]propanamide"
},
{
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 "(2S)-2-(4-fluorophenoxy)-N-[[3-(4-methylphen
yl)-2-sulfanylidene-1,3-thiazol-4-yl]methyl]propanamide"
},
{
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 "(2S)-2-(4-fluorophenoxy)-N-[[3-(4-methylphenyl)-2-sulfanyl
idene-1,3-thiazol-4-yl]methyl]propanamide"
},
{
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 "(2S)-2-(4-fluoranylphenoxy)-N-[[3-(4-methylphenyl)-2-sulfa
nylidene-1,3-thiazol-4-yl]methyl]propanamide"
},
{
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 "(2S)-2-(4-fluorophenoxy)-N-[[3-(p-tolyl)-2-thioxo-4-thiazo
lin-4-yl]methyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H19FN2O2S2/c1-13-3-7-16(8-4-13)23-17(12-27-20(
23)26)11-22-19(24)14(2)25-18-9-5-15(21)6-10-18/h3-10,12,14H,11H2,1-2H3,(H,22,2
4)/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MVTXDNPZOWBQIT-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "402.08719836"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19FN2O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.5"
},
{
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=C(C=C1)N2C(=CSC2=S)CNC(=O)C(C)OC3=CC=C(C=C3)F"
},
{
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=C(C=C1)N2C(=CSC2=S)CNC(=O)[C@H](C)OC3=CC=C(C=C3)F"
},
{
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 { 99, 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 "402.08719836"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}