PC-Compounds ::= {
{
id {
id cid 6875112
},
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
},
element {
s,
s,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 5,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
18,
18,
19,
20
},
aid2 {
3,
4,
7,
10,
19,
20,
9,
9,
8,
25,
17,
13,
11,
12,
14,
21,
15,
22,
14,
15,
23,
24,
17,
18,
19,
26,
20,
27,
28,
29
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 7,
right 17,
rtop 16,
rbottom 26,
parity same,
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
},
conformers {
{
x {
{ 3, 10, 0 },
{ 58147, 10, -4 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 56456, 10, -4 },
{ 48366, 10, -4 },
{ 63147, 10, -4 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 24631, 10, -4 },
{ 33291, 10, -4 },
{ 57745, 10, -4 },
{ 43758, 10, -4 },
{ 69313, 10, -4 }
},
y {
{ 1488, 10, -4 },
{ 43512, 10, -4 },
{ 1488, 10, -4 },
{ 1488, 10, -4 },
{ -43512, 10, -4 },
{ -43512, 10, -4 },
{ 11488, 10, -4 },
{ 16488, 10, -4 },
{ -38512, 10, -4 },
{ -8512, 10, -4 },
{ -13512, 10, -4 },
{ -13512, 10, -4 },
{ -28512, 10, -4 },
{ -23512, 10, -4 },
{ -23512, 10, -4 },
{ 31488, 10, -4 },
{ 26488, 10, -4 },
{ 2742, 10, -3 },
{ 41433, 10, -4 },
{ 34852, 10, -4 },
{ -10412, 10, -4 },
{ -10412, 10, -4 },
{ -26612, 10, -4 },
{ -26612, 10, -4 },
{ 14588, 10, -4 },
{ 29588, 10, -4 },
{ 21356, 10, -4 },
{ 45582, 10, -4 },
{ 34204, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
10,
10,
11,
12,
13,
13,
16,
16,
18
},
aid2 {
19,
20,
11,
12,
14,
15,
14,
15,
18,
19,
20
}
}
}
}
}
},
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 { 461, 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 7
},
{
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 4
},
{
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 '00000371C07338006000000000000000000000000001200000003000
0000000000000001C000001C041C4000000C08C55804B0C18012400AA50234634370C30090200A
1068881820649A0820A2A0919180200060800028C8071000000800040000000000000008000000
000000000000000000'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 "4-nitro-N-[(E)-3-thienylmethyleneamino]benzenesulfonamide"
},
{
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 "4-nitro-N-[(E)-3-thiophenylmethylideneamino]benzenesulfona
mide"
},
{
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 "4-nitro-N-[(E)-thiophen-3-ylmethylideneamino
]benzenesulfonamide"
},
{
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 "4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]benzenesulfon
amide"
},
{
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 "4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]benzenesulfon
amide"
},
{
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 "4-nitro-N-[(E)-3-thenylideneamino]benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H9N3O4S2/c15-14(16)10-1-3-11(4-2-10)20(17,18)1
3-12-7-9-5-6-19-8-9/h1-8,13H/b12-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JOBYFKGRQHCJLQ-KPKJPENVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.00344812"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H9N3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)NN=CC2=CSC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N/N=C/C2=CSC=C2"
},
{
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 { 141, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.00344812"
}
},
count {
heavy-atom 20,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}