PC-Compounds ::= {
{
id {
id cid 24868164
},
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
},
element {
s,
o,
o,
o,
n,
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,
1,
2,
2,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19
},
aid2 {
3,
4,
5,
7,
6,
10,
9,
13,
7,
9,
11,
8,
20,
10,
21,
22,
23,
24,
12,
25,
12,
26,
27,
14,
28,
29,
15,
16,
17,
30,
18,
31,
19,
32,
19,
33,
34
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 7,
bottom 9,
below 11,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 6,
bottom 8,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 12,
below 25,
parity any,
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
},
conformers {
{
x {
{ 29128, 10, -4 },
{ 41499, 10, -4 },
{ 2, 10, 0 },
{ 22424, 10, -4 },
{ 3318, 10, -3 },
{ 45159, 10, -4 },
{ 36499, 10, -4 },
{ 36499, 10, -4 },
{ 43067, 10, -4 },
{ 45159, 10, -4 },
{ 53819, 10, -4 },
{ 53819, 10, -4 },
{ 2818, 10, -3 },
{ 3318, 10, -3 },
{ 4318, 10, -3 },
{ 2818, 10, -3 },
{ 4818, 10, -3 },
{ 3318, 10, -3 },
{ 4318, 10, -3 },
{ 30831, 10, -4 },
{ 34378, 10, -4 },
{ 30393, 10, -4 },
{ 43058, 10, -4 },
{ 49232, 10, -4 },
{ 45159, 10, -4 },
{ 59188, 10, -4 },
{ 59188, 10, -4 },
{ 2343, 10, -3 },
{ 2343, 10, -3 },
{ 4628, 10, -3 },
{ 2198, 10, -3 },
{ 5438, 10, -3 },
{ 3008, 10, -3 },
{ 4628, 10, -3 }
},
y {
{ 11024, 10, -4 },
{ 22695, 10, -4 },
{ 6941, 10, -4 },
{ 18444, 10, -4 },
{ 1946, 10, -4 },
{ 12695, 10, -4 },
{ 17695, 10, -4 },
{ 27695, 10, -4 },
{ 2977, 10, -4 },
{ 32695, 10, -4 },
{ 17695, 10, -4 },
{ 27695, 10, -4 },
{ -6714, 10, -4 },
{ -15374, 10, -4 },
{ -15374, 10, -4 },
{ -24035, 10, -4 },
{ -24035, 10, -4 },
{ -32695, 10, -4 },
{ -32695, 10, -4 },
{ 20209, 10, -4 },
{ 33521, 10, -4 },
{ 26618, 10, -4 },
{ -3223, 10, -4 },
{ 2316, 10, -4 },
{ 38895, 10, -4 },
{ 14595, 10, -4 },
{ 30795, 10, -4 },
{ -2729, 10, -4 },
{ -10699, 10, -4 },
{ -10005, 10, -4 },
{ -24035, 10, -4 },
{ -24035, 10, -4 },
{ -38064, 10, -4 },
{ -38064, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
10,
14,
14,
15,
16,
17,
18
},
aid2 {
9,
8,
8,
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 503, 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 4
},
{
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 0
},
{
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 '00000371C07230004000000000000000000000000001624400003040
00000000160040010000001E04004000000C54E5D806B00082000402800220420070C200002000
000888000804880A242280B11187300864800098A8079090020E00000000000000000000000000
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 "3-benzyl-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec
-8-ene 4,4-dioxide"
},
{
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 "3-(phenylmethyl)-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.
01,5]dec-8-ene 4,4-dioxide"
},
{
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 "3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5
.2.1.01,5]dec-8-ene 4,4-dioxide"
},
{
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 "3-benzyl-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec
-8-ene 4,4-dioxide"
},
{
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 "3-(phenylmethyl)-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.
01,5]dec-8-ene 4,4-dioxide"
},
{
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 "3-benzyl-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec
-8-ene 4,4-dioxide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H15NO3S/c16-19(17)13-8-12-6-7-14(13,18-12)10-1
5(19)9-11-4-2-1-3-5-11/h1-7,12-13H,8-10H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CQSBVXUZUXTEIS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "277.07726451"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H15NO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "277.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C=CC3(C1S(=O)(=O)N(C3)CC4=CC=CC=C4)O2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C=CC3(C1S(=O)(=O)N(C3)CC4=CC=CC=C4)O2"
},
{
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 { 55, 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 "277.07726451"
}
},
count {
heavy-atom 19,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}