PC-Compounds ::= {
{
id {
id cid 55936054
},
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
},
element {
s,
s,
f,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
16,
16,
17,
17,
19,
19,
20,
20,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
4,
5,
9,
13,
18,
24,
27,
15,
21,
30,
29,
31,
12,
33,
15,
18,
39,
18,
22,
14,
15,
32,
16,
17,
34,
35,
36,
19,
37,
20,
38,
21,
40,
21,
41,
23,
24,
25,
26,
42,
27,
43,
28,
44,
29,
29,
45,
46,
47,
48,
49,
50,
51
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 14,
bottom 15,
below 32,
parity clockwise,
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
},
conformers {
{
x {
{ 43511, 10, -4 },
{ 6301, 10, -3 },
{ 4069, 10, -3 },
{ 51602, 10, -4 },
{ 35421, 10, -4 },
{ 61145, 10, -4 },
{ 2, 10, 0 },
{ 5801, 10, -3 },
{ 49389, 10, -4 },
{ 47132, 10, -4 },
{ 4992, 10, -3 },
{ 45322, 10, -4 },
{ 37634, 10, -4 },
{ 35377, 10, -4 },
{ 512, 10, -2 },
{ 41701, 10, -4 },
{ 27688, 10, -4 },
{ 5301, 10, -3 },
{ 35823, 10, -4 },
{ 2181, 10, -3 },
{ 25878, 10, -4 },
{ 5801, 10, -3 },
{ 5801, 10, -3 },
{ 661, 10, -2 },
{ 4935, 10, -3 },
{ 6667, 10, -3 },
{ 4935, 10, -3 },
{ 6667, 10, -3 },
{ 5801, 10, -3 },
{ 24067, 10, -4 },
{ 6667, 10, -3 },
{ 51488, 10, -4 },
{ 55555, 10, -4 },
{ 34729, 10, -4 },
{ 29211, 10, -4 },
{ 36025, 10, -4 },
{ 47867, 10, -4 },
{ 25167, 10, -4 },
{ 40966, 10, -4 },
{ 38345, 10, -4 },
{ 15644, 10, -4 },
{ 71997, 10, -4 },
{ 43981, 10, -4 },
{ 7204, 10, -3 },
{ 7204, 10, -3 },
{ 29731, 10, -4 },
{ 26589, 10, -4 },
{ 18403, 10, -4 },
{ 6357, 10, -3 },
{ 7204, 10, -3 },
{ 6977, 10, -3 }
},
y {
{ 30717, 10, -4 },
{ -11825, 10, -4 },
{ -57213, 10, -4 },
{ 36595, 10, -4 },
{ 24839, 10, -4 },
{ 6446, 10, -4 },
{ 63078, 10, -4 },
{ -67213, 10, -4 },
{ 22627, 10, -4 },
{ -3734, 10, -4 },
{ -21335, 10, -4 },
{ 13491, 10, -4 },
{ 38807, 10, -4 },
{ 12446, 10, -4 },
{ 5401, 10, -4 },
{ 47942, 10, -4 },
{ 37762, 10, -4 },
{ -11825, 10, -4 },
{ 56033, 10, -4 },
{ 45852, 10, -4 },
{ 54987, 10, -4 },
{ -27213, 10, -4 },
{ -37213, 10, -4 },
{ -21335, 10, -4 },
{ -42213, 10, -4 },
{ -42213, 10, -4 },
{ -52213, 10, -4 },
{ -52213, 10, -4 },
{ -57213, 10, -4 },
{ 72213, 10, -4 },
{ -72213, 10, -4 },
{ 14139, 10, -4 },
{ 23275, 10, -4 },
{ 18612, 10, -4 },
{ 11798, 10, -4 },
{ 628, 10, -3 },
{ 48591, 10, -4 },
{ 32098, 10, -4 },
{ -4382, 10, -4 },
{ 61697, 10, -4 },
{ 45204, 10, -4 },
{ -23251, 10, -4 },
{ -39113, 10, -4 },
{ -39113, 10, -4 },
{ -55313, 10, -4 },
{ 69691, 10, -4 },
{ 77877, 10, -4 },
{ 74735, 10, -4 },
{ -77582, 10, -4 },
{ -75313, 10, -4 },
{ -66844, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
11,
11,
12,
13,
13,
16,
17,
19,
20,
22,
23,
23,
25,
26,
27,
28
},
aid2 {
18,
24,
18,
22,
9,
16,
17,
19,
20,
21,
21,
24,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 699, 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 9
},
{
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 2
},
{
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 '00000371E07B39006000000000000000000000000001600000003060
0000000000000001D000001F04104000000C2CC5DE0EB39792C8140AAC0325727470C2F8B9612A
390988BDB62C988C66A2A4B91B9430286CD11308A82790D0830E20800000000000004100000000
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)-N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]-2-[(4-m
ethoxyphenyl)sulfonylamino]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)-N-[4-(3-fluoro-4-methoxyphenyl)-2-thiazolyl]-2-[(4-me
thoxyphenyl)sulfonylamino]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)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thi
azol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]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)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[
(4-methoxyphenyl)sulfonylamino]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)-N-[4-(3-fluoranyl-4-methoxy-phenyl)-1,3-thiazol-2-yl]
-2-[(4-methoxyphenyl)sulfonylamino]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)-N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]-2-[(4-m
ethoxyphenyl)sulfonylamino]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/C20H20FN3O5S2/c1-12(24-31(26,27)15-7-5-14(28-2)6-
8-15)19(25)23-20-22-17(11-30-20)13-4-9-18(29-3)16(21)10-13/h4-12,24H,1-3H3,(H,
22,23,25)/t12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FHGCKRYSOUIFSF-LBPRGKRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "465.08284126"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20FN3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)OC)F)NS(=O)(=O)C3=CC=C(C
=C3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)OC)F)NS(=O)(=O)C3=C
C=C(C=C3)OC"
},
{
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 { 143, 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 "465.08284126"
}
},
count {
heavy-atom 31,
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
}
}
}