PC-Compounds ::= {
{
id {
id cid 637863
},
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
},
element {
s,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15
},
aid2 {
2,
3,
5,
11,
6,
8,
10,
6,
23,
7,
16,
9,
17,
18,
9,
19,
20,
21,
22,
11,
12,
13,
14,
24,
15,
25,
15,
26,
27
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 5,
bottom 7,
below 16,
parity clockwise,
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
},
conformers {
{
x {
{ 52619, 10, -4 },
{ 57619, 10, -4 },
{ 62619, 10, -4 },
{ 35298, 10, -4 },
{ 43958, 10, -4 },
{ 35298, 10, -4 },
{ 25836, 10, -4 },
{ 25836, 10, -4 },
{ 2, 10, 0 },
{ 43958, 10, -4 },
{ 52619, 10, -4 },
{ 43798, 10, -4 },
{ 61719, 10, -4 },
{ 52778, 10, -4 },
{ 61799, 10, -4 },
{ 34399, 10, -4 },
{ 20462, 10, -4 },
{ 28346, 10, -4 },
{ 28346, 10, -4 },
{ 20462, 10, -4 },
{ 15391, 10, -4 },
{ 15391, 10, -4 },
{ 43958, 10, -4 },
{ 38393, 10, -4 },
{ 67052, 10, -4 },
{ 52754, 10, -4 },
{ 6718, 10, -3 }
},
y {
{ -9746, 10, -4 },
{ -18407, 10, -4 },
{ -9746, 10, -4 },
{ 254, 10, -4 },
{ -14746, 10, -4 },
{ -9746, 10, -4 },
{ -12794, 10, -4 },
{ 3301, 10, -4 },
{ -4746, 10, -4 },
{ 5254, 10, -4 },
{ 254, 10, -4 },
{ 15669, 10, -4 },
{ 5322, 10, -4 },
{ 20946, 10, -4 },
{ 15738, 10, -4 },
{ -18199, 10, -4 },
{ -15886, 10, -4 },
{ -18463, 10, -4 },
{ 897, 10, -3 },
{ 6393, 10, -4 },
{ -599, 10, -4 },
{ -8894, 10, -4 },
{ -20946, 10, -4 },
{ 18706, 10, -4 },
{ 216, 10, -3 },
{ 27146, 10, -4 },
{ 18817, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
10,
10,
11,
12,
13,
14
},
aid2 {
16,
11,
12,
13,
14,
15,
15
}
}
}
}
}
},
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 { 349, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 '00000371C07330004000000000000000000000000001600000003C40
00000000000058B10000001C04104000000808C1500431C183400002800024424070C200102102
0008889C086488882022C09191842008609002C8C8271000000000000000000001000000000000
000200000000000000'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 "(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothi
adiazine 5,5-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 "(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothi
adiazine 5,5-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 "(3aS)-2,3,3a,4-tetrahydro-1H-p
yrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-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 "(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothi
adiazine 5,5-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 "(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothi
adiazine 5,5-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 "(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothi
adiazine 5,5-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/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(1
2)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MNTIJYGEITVWHU-SNVBAGLBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 14, 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 "224.06194880"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H12N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "224.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2NS(=O)(=O)C3=CC=CC=C3N2C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@@H]2NS(=O)(=O)C3=CC=CC=C3N2C1"
},
{
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 { 578, 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 "224.06194880"
}
},
count {
heavy-atom 15,
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
}
}
}