PC-Compounds ::= {
{
id {
id cid 44237404
},
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
},
element {
s,
f,
f,
f,
f,
f,
f,
o,
o,
o,
n,
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,
1,
1,
2,
3,
4,
5,
6,
7,
8,
8,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
27,
27,
28,
28,
29,
30
},
aid2 {
9,
10,
11,
21,
25,
25,
25,
26,
26,
26,
17,
49,
24,
44,
13,
14,
15,
16,
18,
19,
31,
32,
33,
34,
35,
36,
37,
38,
39,
20,
25,
26,
22,
40,
23,
41,
27,
28,
22,
23,
42,
43,
29,
30,
29,
45,
30,
46,
47,
48
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 79622, 10, -4 },
{ 61962, 10, -4 },
{ 91962, 10, -4 },
{ 81962, 10, -4 },
{ 88389, 10, -4 },
{ 61962, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 58862, 10, -4 }
},
y {
{ -1817, 10, -3 },
{ 4683, 10, -3 },
{ 43258, 10, -4 },
{ 3683, 10, -3 },
{ 2683, 10, -3 },
{ 3683, 10, -3 },
{ 1917, 10, -3 },
{ 2683, 10, -3 },
{ -2683, 10, -3 },
{ -951, 10, -3 },
{ -1317, 10, -3 },
{ -3817, 10, -3 },
{ -3317, 10, -3 },
{ -4317, 10, -3 },
{ -4683, 10, -3 },
{ -2951, 10, -3 },
{ 2683, 10, -3 },
{ -2317, 10, -3 },
{ -3817, 10, -3 },
{ 1683, 10, -3 },
{ -2317, 10, -3 },
{ -1817, 10, -3 },
{ -3317, 10, -3 },
{ -317, 10, -3 },
{ 3683, 10, -3 },
{ 2683, 10, -3 },
{ 1183, 10, -3 },
{ 1183, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -378, 10, -2 },
{ -4627, 10, -3 },
{ -48539, 10, -4 },
{ -4993, 10, -3 },
{ -522, 10, -2 },
{ -4373, 10, -3 },
{ -2641, 10, -3 },
{ -2414, 10, -3 },
{ -3261, 10, -3 },
{ -2007, 10, -3 },
{ -4437, 10, -3 },
{ -1197, 10, -3 },
{ -3627, 10, -3 },
{ -1627, 10, -3 },
{ 1493, 10, -3 },
{ 1493, 10, -3 },
{ -127, 10, -3 },
{ -127, 10, -3 },
{ 21461, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
18,
19,
20,
20,
21,
21,
24,
24,
27,
28
},
aid2 {
18,
19,
22,
23,
27,
28,
22,
23,
29,
30,
29,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 663, 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 "2021.10.14"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371E07A31C04000000000000000000000000000000000003060
00000000000000014000001F04104800000E4C81D81032C180400202800224424070C200102002
00088818006C8808262280919180700064D00108D80790D0E10F98000000000000003000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-tert-butyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluorom
ethyl)ethyl]phenyl]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-tert-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-
2-yl)phenyl]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-tert-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-
hydroxypropan-2-yl)phenyl]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-tert-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-
2-yl)phenyl]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-tert-butyl-N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidan
yl-propan-2-yl]phenyl]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-tert-butyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluorom
ethyl)ethyl]phenyl]benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H19F6NO3S/c1-16(2,3)12-6-10-15(11-7-12)30(28,2
9)26-14-8-4-13(5-9-14)17(27,18(20,21)22)19(23,24)25/h4-11,26-27H,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BQNYQKAQOAPYER-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "455.09898361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H19F6NO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "455.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(
F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(
F)(F)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 748, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "455.09898361"
}
},
count {
heavy-atom 30,
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
}
}
}