PC-Compounds ::= {
{
id {
id cid 70222744
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
10,
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,
49,
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,
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,
49
},
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 },
{ 69043, 10, -4 }
},
y {
{ 45844, 10, -4 },
{ 20118, 10, -4 },
{ 6458, 10, -4 },
{ 23778, 10, -4 },
{ -5201, 10, -3 },
{ -44978, 10, -4 },
{ -25942, 10, -4 },
{ -58964, 10, -4 },
{ 4081, 10, -3 },
{ 55844, 10, -4 },
{ 40877, 10, -4 },
{ -15631, 10, -4 },
{ 118, 10, -4 },
{ -41009, 10, -4 },
{ -32376, 10, -4 },
{ -146, 10, -2 },
{ -6553, 10, -4 },
{ 118, 10, -4 },
{ -3345, 10, -3 },
{ -4882, 10, -4 },
{ -22888, 10, -4 },
{ -2502, 10, -3 },
{ -35045, 10, -4 },
{ 10118, 10, -4 },
{ -4323, 10, -3 },
{ -50892, 10, -4 },
{ 15118, 10, -4 },
{ 10118, 10, -4 },
{ -25111, 10, -4 },
{ 15118, 10, -4 },
{ 25533, 10, -4 },
{ 15186, 10, -4 },
{ 3081, 10, -3 },
{ 25602, 10, -4 },
{ -1545, 10, -4 },
{ -9661, 10, -4 },
{ -22174, 10, -4 },
{ -40588, 10, -4 },
{ -33272, 10, -4 },
{ -39693, 10, -4 },
{ -47642, 10, -4 },
{ -24397, 10, -4 },
{ -18952, 10, -4 },
{ -25825, 10, -4 },
{ -4128, 10, -3 },
{ 28571, 10, -4 },
{ 12024, 10, -4 },
{ 28682, 10, -4 },
{ 58964, 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 0,
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 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 3
},
{
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
81000000000058B1F000001F00000800000C4CE19E1632CEF3081680A80325F25C228280202122
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] hydrogen 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 "sulfurous acid
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(trifluoromethyl)-17-oxa-3,13-diaza
pentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-hepta
en-7-yl] ester"
},
{
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] hydrogen
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] hydrogen 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] hydrogen 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 "sulfurous acid
[(19S)-19-ethyl-19-hydroxy-14,18-diketo-10-(trifluoromethyl)-17-oxa-3,13-diaz
apentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-hept
aen-7-yl] ester"
},
{
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)/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-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "496.05520648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H15F3N2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.4"
},
{
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=C4C3
=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 { 146, 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 "496.05520648"
}
},
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
}
}
}