PC-Compounds ::= {
{
id {
id cid 1328227
},
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 {
cl,
s,
s,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 7,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
4,
7,
8,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
23,
23,
23
},
aid2 {
22,
5,
6,
9,
11,
4,
9,
12,
23,
10,
10,
17,
13,
14,
15,
16,
20,
26,
21,
27,
18,
24,
19,
25,
18,
19,
28,
29,
22,
30,
22,
31,
32,
33,
34
},
order {
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 9,
bottom 12,
below -1,
parity any,
type tetrahedral
},
planar {
left 3,
ltop 4,
lbottom 12,
right 9,
rtop -1,
rbottom 2,
parity any,
type planar
}
},
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 {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 5, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ 0, 10, 0 },
{ -45, 10, -1 },
{ 2, 10, 0 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -331, 10, -2 },
{ -331, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 369, 10, -4 },
{ -81, 10, -2 },
{ -10369, 10, -4 }
},
style {
annotation {
wavy,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
11,
11,
12,
12,
13,
14,
15,
16,
17,
17,
20,
21
},
aid2 {
4,
9,
13,
14,
15,
16,
20,
21,
18,
19,
18,
19,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 542, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07338006400000000000000000000000000000000003060
00000000000000014000001E0604400000080A81502232C180104002810024424370C200502007
0028881800668A08202281939180200060800008C807100000000006000000000000000C000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-N-[methoxy-(4-nitrophenyl)-lambda4-sulfanylidene]
benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-N-[methoxy-(4-nitrophenyl)-lambda4-sulfanylidene]
benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-N-[methoxy-(4-nitrophenyl)-λ4<
/SUP>-sulfanylidene]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-N-[methoxy-(4-nitrophenyl)-lambda4-sulfanylidene]
benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloranyl-N-[methoxy-(4-nitrophenyl)-lambda4-sulfanylide
ne]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-chloro-N-[methoxy-(4-nitrophenyl)sulfuranylidene]benzene
sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H11ClN2O5S2/c1-21-22(12-6-4-11(5-7-12)16(17)18
)15-23(19,20)13-8-2-10(14)3-9-13/h2-9H,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GIFNUYPIOIDEGE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 49, 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 "373.9797915"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H11ClN2O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COS(=NS(=O)(=O)C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COS(=NS(=O)(=O)C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)[N+](=O)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 129, 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 "373.9797915"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}