PC-Compounds ::= {
{
id {
id cid 70222743
},
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
},
element {
s,
f,
f,
f,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 10,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
21,
23,
23,
23,
24,
24,
25,
25,
27,
27,
28,
29,
29,
29,
31,
31,
32,
32,
33,
34
},
aid2 {
9,
10,
11,
30,
30,
30,
25,
26,
14,
45,
22,
26,
33,
16,
17,
22,
20,
28,
15,
23,
26,
19,
21,
20,
21,
18,
35,
36,
20,
24,
22,
25,
37,
29,
38,
39,
27,
30,
40,
41,
28,
31,
32,
42,
43,
44,
33,
46,
34,
47,
34,
48
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 6,
top 23,
bottom 15,
below 26,
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,
47,
48
},
conformers {
{
x {
{ 63724, 10, -4 },
{ 20321, 10, -4 },
{ 23981, 10, -4 },
{ 33981, 10, -4 },
{ 3769, 10, -3 },
{ 61915, 10, -4 },
{ 2, 10, 0 },
{ 54319, 10, -4 },
{ 55083, 10, -4 },
{ 63685, 10, -4 },
{ 72403, 10, -4 },
{ 34322, 10, -4 },
{ 54962, 10, -4 },
{ 52736, 10, -4 },
{ 4627, 10, -3 },
{ 4421, 10, -3 },
{ 30271, 10, -4 },
{ 37642, 10, -4 },
{ 35972, 10, -4 },
{ 46302, 10, -4 },
{ 50417, 10, -4 },
{ 29957, 10, -4 },
{ 60763, 10, -4 },
{ 37642, 10, -4 },
{ 31425, 10, -4 },
{ 48417, 10, -4 },
{ 46302, 10, -4 },
{ 54962, 10, -4 },
{ 59612, 10, -4 },
{ 28981, 10, -4 },
{ 46141, 10, -4 },
{ 64062, 10, -4 },
{ 55122, 10, -4 },
{ 64142, 10, -4 },
{ 26617, 10, -4 },
{ 24906, 10, -4 },
{ 56576, 10, -4 },
{ 63541, 10, -4 },
{ 66705, 10, -4 },
{ 26333, 10, -4 },
{ 27069, 10, -4 },
{ 6577, 10, -3 },
{ 58898, 10, -4 },
{ 53453, 10, -4 },
{ 66892, 10, -4 },
{ 40736, 10, -4 },
{ 69395, 10, -4 },
{ 69524, 10, -4 }
},
y {
{ 47404, 10, -4 },
{ 21678, 10, -4 },
{ 8018, 10, -4 },
{ 25338, 10, -4 },
{ -5045, 10, -3 },
{ -43418, 10, -4 },
{ -24382, 10, -4 },
{ -57404, 10, -4 },
{ 42371, 10, -4 },
{ 57404, 10, -4 },
{ 42437, 10, -4 },
{ -14071, 10, -4 },
{ 1678, 10, -4 },
{ -39448, 10, -4 },
{ -30816, 10, -4 },
{ -1304, 10, -3 },
{ -4993, 10, -4 },
{ 1678, 10, -4 },
{ -31889, 10, -4 },
{ -3322, 10, -4 },
{ -21328, 10, -4 },
{ -2346, 10, -3 },
{ -33484, 10, -4 },
{ 11678, 10, -4 },
{ -4167, 10, -3 },
{ -49331, 10, -4 },
{ 16678, 10, -4 },
{ 11678, 10, -4 },
{ -23551, 10, -4 },
{ 16678, 10, -4 },
{ 27093, 10, -4 },
{ 16747, 10, -4 },
{ 32371, 10, -4 },
{ 27163, 10, -4 },
{ 16, 10, -4 },
{ -81, 10, -2 },
{ -20614, 10, -4 },
{ -39027, 10, -4 },
{ -31712, 10, -4 },
{ -38132, 10, -4 },
{ -46081, 10, -4 },
{ -22837, 10, -4 },
{ -17392, 10, -4 },
{ -24265, 10, -4 },
{ -3972, 10, -3 },
{ 30131, 10, -4 },
{ 13585, 10, -4 },
{ 30242, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
15,
15,
16,
18,
18,
19,
24,
27,
27,
28,
31,
32,
33
},
aid2 {
16,
22,
20,
28,
6,
19,
21,
21,
20,
24,
22,
27,
28,
31,
32,
33,
34,
34
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 101, 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 12
},
{
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 2
},
{
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 '00000371C07B39804000000000000000000000000001600000003C40
81000000000058B1F000001F00000800000C4CE19E1632CEF3081600A80325F25C228280202122
200898217E6CD80966F6C0F19396700866E611CBF907B0C0F00E80400100000200000080020000
040000000000000000'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 "[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(trifluoromethyl
)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5
,7,10,15(20)-heptaen-7-yl] sulfite"
},
{
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 "[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(trifluoromethyl
)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),
5,7,10,15(20)-heptaen-7-yl] sulfite"
},
{
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 "[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(trifluor
omethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.0
15,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] sulfite"
},
{
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 "[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(trifluoromethyl
)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5
,7,10,15(20)-heptaen-7-yl] sulfite"
},
{
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 "[(19S)-19-ethyl-19-oxidanyl-14,18-bis(oxidanylidene)-10-(t
rifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-
1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] sulfite"
},
{
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 "[(19S)-19-ethyl-19-hydroxy-14,18-diketo-10-(trifluoromethy
l)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9)
,5,7,10,15(20)-heptaen-7-yl] sulfite"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H15F3N2O7S/c1-2-20(29)13-6-15-17-11(7-26(15)18
(27)12(13)8-32-19(20)28)16(21(22,23)24)10-5-9(33-34(30)31)3-4-14(10)25-17/h3-6
,29H,2,7-8H2,1H3,(H,30,31)/p-1/t20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RQPCCNHLVTTXPM-FQEVSTJZSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 8, 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 "495.04738145"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H14F3N2O7S-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)OS(=O)[O-])N=C
4C3=C2)C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)OS(=O)[O-]
)N=C4C3=C2)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 "2021.05.07"
},
value fval { 148, 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 "495.04738145"
}
},
count {
heavy-atom 34,
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
}
}
}