PC-Compounds ::= {
{
id {
id cid 719751
},
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
},
element {
s,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14
},
aid2 {
2,
3,
4,
12,
8,
25,
6,
8,
9,
12,
7,
13,
14,
10,
11,
15,
10,
16,
11,
17,
18,
19,
20,
21,
22,
23,
24,
26,
27,
28,
29,
30,
31
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 9,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 11,
bottom 10,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 5,
below 16,
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
},
conformers {
{
x {
{ 30118, 10, -4 },
{ 31163, 10, -4 },
{ 20982, 10, -4 },
{ 26067, 10, -4 },
{ 42097, 10, -4 },
{ 38437, 10, -4 },
{ 42097, 10, -4 },
{ 33437, 10, -4 },
{ 50757, 10, -4 },
{ 33437, 10, -4 },
{ 50757, 10, -4 },
{ 40005, 10, -4 },
{ 35655, 10, -4 },
{ 35655, 10, -4 },
{ 42097, 10, -4 },
{ 26076, 10, -4 },
{ 52878, 10, -4 },
{ 56863, 10, -4 },
{ 31316, 10, -4 },
{ 27331, 10, -4 },
{ 56863, 10, -4 },
{ 52878, 10, -4 },
{ 39996, 10, -4 },
{ 4617, 10, -3 },
{ 2, 10, 0 },
{ 41671, 10, -4 },
{ 34155, 10, -4 },
{ 29639, 10, -4 },
{ 29639, 10, -4 },
{ 34155, 10, -4 },
{ 41671, 10, -4 }
},
y {
{ -13502, 10, -4 },
{ -23447, 10, -4 },
{ -17569, 10, -4 },
{ -4424, 10, -4 },
{ -2753, 10, -4 },
{ 7247, 10, -4 },
{ 17247, 10, -4 },
{ 2247, 10, -4 },
{ 2247, 10, -4 },
{ 12247, 10, -4 },
{ 12247, 10, -4 },
{ -12471, 10, -4 },
{ 18405, 10, -4 },
{ -3912, 10, -4 },
{ 25747, 10, -4 },
{ 6497, 10, -4 },
{ -3579, 10, -4 },
{ 3324, 10, -4 },
{ 18073, 10, -4 },
{ 1117, 10, -3 },
{ 1117, 10, -3 },
{ 18073, 10, -4 },
{ -18671, 10, -4 },
{ -13132, 10, -4 },
{ -3145, 10, -4 },
{ 19905, 10, -4 },
{ 24421, 10, -4 },
{ 16905, 10, -4 },
{ -2412, 10, -4 },
{ -9927, 10, -4 },
{ -5411, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
7,
8
},
aid2 {
12,
15,
16
}
}
}
}
}
},
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 { 381, 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 3
},
{
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 1
},
{
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 0
},
{
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 '00000371E07230004000000000000000000000000001E30400003000
00000000160058000000001C04104000000F28C540048200004000020000000000704000000000
000000800000000000020080000000000010000000011080C00F80000000000000008000008000
040001200009000000'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 "(1R,5S,7S)-10,10-dimethyl-3lambda6-thia-4-azatricyclo[5.2.
1.01,5]decane 3,3-dioxide"
},
{
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 "(1R,5S,7S)-10,10-dimethyl-3lambda6-thia-4-azatricyclo[5.2.
1.01,5]decane 3,3-dioxide"
},
{
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 "(1R,5S,7S)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide"
},
{
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 "(1R,5S,7S)-10,10-dimethyl-3lambda6-thia-4-azatricyclo[5.2.
1.01,5]decane 3,3-dioxide"
},
{
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 "(1R,5S,7S)-10,10-dimethyl-3lambda6-thia-4-azatricyclo[5.2.
1.01,5]decane 3,3-dioxide"
},
{
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 "(1R,5S,7S)-10,10-dimethyl-3lambda6-thia-4-azatricyclo[5.2.
1.01,5]decane 3,3-dioxide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H17NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5
-7/h7-8,11H,3-6H2,1-2H3/t7-,8-,10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DPJYJNYYDJOJNO-NRPADANISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "215.09799996"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H17NO2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "215.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2CCC13CS(=O)(=O)NC3C2)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1([C@H]2CC[C@@]13CS(=O)(=O)N[C@H]3C2)C"
},
{
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 { 546, 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 "215.09799996"
}
},
count {
heavy-atom 14,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}