PC-Compounds ::= {
{
id {
id cid 5680788
},
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,
35,
36,
37,
38,
39,
40,
41,
42
},
element {
s,
s,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
12,
12,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28
},
aid2 {
4,
5,
8,
20,
20,
28,
13,
26,
42,
12,
17,
32,
11,
10,
11,
15,
13,
16,
14,
13,
14,
29,
18,
30,
19,
31,
21,
22,
19,
33,
34,
23,
24,
35,
25,
36,
27,
37,
26,
38,
26,
39,
28,
40,
41
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 1,
right 11,
rtop 14,
rbottom 9,
parity opposite,
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,
35,
36,
37,
38,
39,
40,
41,
42
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 95697, 10, -4 },
{ 77331, 10, -4 },
{ 80991, 10, -4 },
{ 90991, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 94931, 10, -4 },
{ 94931, 10, -4 },
{ 5135, 10, -3 },
{ 103991, 10, -4 },
{ 103991, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 103787, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 110478, 10, -4 },
{ 105478, 10, -4 },
{ 63301, 10, -4 },
{ 94859, 10, -4 },
{ 94859, 10, -4 },
{ 6001, 10, -3 },
{ 109349, 10, -4 },
{ 109349, 10, -4 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 105076, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 116644, 10, -4 },
{ 108, 10, -1 },
{ 2, 10, 0 }
},
y {
{ -13988, 10, -4 },
{ -28933, 10, -4 },
{ 31012, 10, -4 },
{ -22648, 10, -4 },
{ -5328, 10, -4 },
{ 1012, 10, -4 },
{ 21012, 10, -4 },
{ -8988, 10, -4 },
{ 6012, 10, -4 },
{ 16012, 10, -4 },
{ 1012, 10, -4 },
{ 16012, 10, -4 },
{ 21012, 10, -4 },
{ 6012, 10, -4 },
{ 666, 10, -4 },
{ 21359, 10, -4 },
{ 16012, 10, -4 },
{ 5804, 10, -4 },
{ 1622, 10, -3 },
{ -18988, 10, -4 },
{ 21012, 10, -4 },
{ 6012, 10, -4 },
{ -14921, 10, -4 },
{ 16012, 10, -4 },
{ 1012, 10, -4 },
{ 6012, 10, -4 },
{ -22352, 10, -4 },
{ -31012, 10, -4 },
{ 2912, 10, -4 },
{ -5534, 10, -4 },
{ 27558, 10, -4 },
{ 27212, 10, -4 },
{ 2683, 10, -4 },
{ 19341, 10, -4 },
{ 27212, 10, -4 },
{ 2912, 10, -4 },
{ -8856, 10, -4 },
{ 19112, 10, -4 },
{ -5188, 10, -4 },
{ -21704, 10, -4 },
{ -36676, 10, -4 },
{ 4112, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
9,
9,
10,
15,
16,
17,
17,
18,
20,
21,
22,
23,
24,
25,
27
},
aid2 {
20,
28,
10,
15,
16,
18,
19,
21,
22,
19,
23,
24,
25,
27,
26,
26,
28
}
}
}
}
}
},
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 { 764, 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 2
},
{
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 '00000371C07B38006000000000000000000000000001200000003060
8000000000000081D000001E04104800000C0C85D800B0C782C0020AAC03A4724070C30190252A
10488819B66CD80826B2E295B384710864D011E8D987B8C8808E80400000001000000080000000
200000000000000000'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 "(NZ)-N-[3-(4-hydroxyanilino)-4-oxo-1-naphthylidene]thiophe
ne-2-sulfonamide"
},
{
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 "(NZ)-N-[3-(4-hydroxyanilino)-4-oxo-1-naphthalenylidene]-2-
thiophenesulfonamide"
},
{
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 "(NZ)-N-[3-(4-hydroxyanilino)-4-oxonap
hthalen-1-ylidene]thiophene-2-sulfonamide"
},
{
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 "(NZ)-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]thi
ophene-2-sulfonamide"
},
{
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 "(NZ)-N-[3-[(4-hydroxyphenyl)amino]-4-oxidanylidene-naphtha
len-1-ylidene]thiophene-2-sulfonamide"
},
{
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 "(NZ)-N-[3-(4-hydroxyanilino)-4-keto-1-naphthylidene]thioph
ene-2-sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H14N2O4S2/c23-14-9-7-13(8-10-14)21-18-12-17(15
-4-1-2-5-16(15)20(18)24)22-28(25,26)19-6-3-11-27-19/h1-12,21,23H/b22-17-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YXKCWSSSTBYFQS-XLNRJJMWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "410.03949928"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H14N2O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "410.5"
},
{
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=C2C(=C1)C(=NS(=O)(=O)C3=CC=CS3)C=C(C2=O)NC4=CC=C(C=C
4)O"
},
{
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=C2C(=C1)/C(=N\S(=O)(=O)C3=CC=CS3)/C=C(C2=O)NC4=CC=C(
C=C4)O"
},
{
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 { 132, 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 "410.03949928"
}
},
count {
heavy-atom 28,
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
}
}
}