PC-Compounds ::= {
{
id {
id cid 58988081
},
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
},
element {
s,
f,
o,
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,
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,
1,
1,
2,
3,
3,
4,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
30,
31
},
aid2 {
5,
6,
8,
23,
29,
16,
21,
19,
19,
20,
44,
53,
54,
10,
11,
12,
13,
14,
15,
32,
33,
34,
35,
36,
37,
38,
39,
40,
16,
41,
18,
42,
17,
18,
19,
43,
22,
24,
27,
28,
23,
45,
25,
26,
46,
26,
47,
48,
29,
49,
30,
50,
31,
31,
51,
52
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 61962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 81962, 10, -4 },
{ 88162, 10, -4 },
{ 81962, 10, -4 },
{ 61962, 10, -4 },
{ 55762, 10, -4 },
{ 61962, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 54641, 10, -4 },
{ 49272, 10, -4 }
},
y {
{ 369, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 69, 10, -2 },
{ 4556, 10, -3 },
{ 2824, 10, -3 },
{ 69, 10, -2 },
{ 419, 10, -2 },
{ -381, 10, -2 },
{ -281, 10, -2 },
{ -481, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ -131, 10, -2 },
{ -81, 10, -2 },
{ -131, 10, -2 },
{ 19, 10, -2 },
{ 169, 10, -2 },
{ -131, 10, -2 },
{ 219, 10, -2 },
{ 319, 10, -2 },
{ 219, 10, -2 },
{ 369, 10, -2 },
{ 319, 10, -2 },
{ -81, 10, -2 },
{ -231, 10, -2 },
{ -131, 10, -2 },
{ -281, 10, -2 },
{ -231, 10, -2 },
{ -481, 10, -2 },
{ -543, 10, -2 },
{ -481, 10, -2 },
{ -443, 10, -2 },
{ -381, 10, -2 },
{ -319, 10, -2 },
{ -319, 10, -2 },
{ -381, 10, -2 },
{ -443, 10, -2 },
{ -262, 10, -2 },
{ -262, 10, -2 },
{ -1, 10, 0 },
{ 38, 10, -2 },
{ 188, 10, -2 },
{ 188, 10, -2 },
{ 431, 10, -2 },
{ 35, 10, -1 },
{ -19, 10, -2 },
{ -262, 10, -2 },
{ -343, 10, -2 },
{ -262, 10, -2 },
{ 481, 10, -2 },
{ 388, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
14,
15,
16,
17,
20,
20,
21,
21,
22,
23,
24,
25,
27,
28,
29,
30
},
aid2 {
14,
15,
16,
18,
17,
18,
22,
24,
27,
28,
23,
25,
26,
26,
29,
30,
31,
31
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 718, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B39004000000000000000000000000000000000003060
C0000000000000015000001F04104000000E0C81D80832C782C00402880225525070C208102522
00088819066CC80C2636C4B59B86396CE6F411C8E98798C8F08FC0000100200800008000020040
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-tert-butyl-2-(3-fluorophenoxy)-N-(3-sulfamoylphenyl)benz
amide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-tert-butyl-2-(3-fluorophenoxy)-N-(3-sulfamoylphenyl)benz
amide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-tert-butyl-2-(3-fluorophenoxy)-N-(3-sulfam
oylphenyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-tert-butyl-2-(3-fluorophenoxy)-N-(3-sulfamoylphenyl)benz
amide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-tert-butyl-2-(3-fluoranylphenoxy)-N-(3-sulfamoylphenyl)b
enzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-tert-butyl-2-(3-fluorophenoxy)-N-(3-sulfamoylphenyl)benz
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H23FN2O4S/c1-23(2,3)15-10-11-20(21(12-15)30-18
-8-4-6-16(24)13-18)22(27)26-17-7-5-9-19(14-17)31(25,28)29/h4-14H,1-3H3,(H,26,2
7)(H2,25,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZAOBWQGSWWEIEG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 46, 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 "442.13625655"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H23FN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C1=CC(=C(C=C1)C(=O)NC2=CC(=CC=C2)S(=O)(=O)N)OC3=CC
(=CC=C3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C1=CC(=C(C=C1)C(=O)NC2=CC(=CC=C2)S(=O)(=O)N)OC3=CC
(=CC=C3)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 107, 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 "442.13625655"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}