PC-Compounds ::= {
{
id {
id cid 22829045
},
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,
43,
44,
45,
46,
47,
48,
49
},
element {
s,
o,
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,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
5,
5,
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,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
29,
29,
31,
31,
31
},
aid2 {
3,
4,
8,
17,
13,
27,
31,
30,
49,
12,
20,
35,
11,
10,
11,
15,
13,
16,
14,
13,
14,
32,
18,
33,
19,
34,
21,
22,
19,
36,
37,
23,
24,
25,
38,
26,
39,
28,
40,
29,
41,
27,
42,
27,
43,
30,
44,
30,
45,
46,
47,
48
},
order {
double,
double,
single,
single,
double,
single,
single,
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,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 1,
right 11,
rtop 9,
rbottom 14,
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,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 73671, 10, -4 },
{ 63671, 10, -4 },
{ 3403, 10, -3 },
{ 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 },
{ 6001, 10, -3 },
{ 103991, 10, -4 },
{ 103991, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 63301, 10, -4 },
{ 94859, 10, -4 },
{ 94859, 10, -4 },
{ 6001, 10, -3 },
{ 109349, 10, -4 },
{ 109349, 10, -4 },
{ 6538, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 2783, 10, -3 },
{ 3403, 10, -3 },
{ 4023, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -75, 10, -2 },
{ 375, 10, -2 },
{ -1616, 10, -3 },
{ 116, 10, -3 },
{ -275, 10, -2 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 7153, 10, -4 },
{ 27847, 10, -4 },
{ -125, 10, -2 },
{ 12292, 10, -4 },
{ 22708, 10, -4 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ -375, 10, -2 },
{ 94, 10, -2 },
{ 954, 10, -4 },
{ 34046, 10, -4 },
{ 337, 10, -2 },
{ 9171, 10, -4 },
{ 25829, 10, -4 },
{ -256, 10, -2 },
{ -13, 10, -2 },
{ 337, 10, -2 },
{ 94, 10, -2 },
{ -337, 10, -2 },
{ -94, 10, -2 },
{ 256, 10, -2 },
{ 13, 10, -2 },
{ -375, 10, -2 },
{ -437, 10, -2 },
{ -375, 10, -2 },
{ 106, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
15,
16,
17,
17,
18,
20,
20,
21,
22,
23,
24,
25,
26,
28,
29
},
aid2 {
10,
15,
16,
18,
19,
21,
22,
19,
23,
24,
25,
26,
28,
29,
27,
27,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 815, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 5
},
{
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 "2021.05.07"
},
value binary '00000371E07B38004000000000000000000000000000000000003060
C1000000000000815000001E04104800000C0C81D80232C782C00602A803A4724070C208102522
00088819B66CD80C26B2C6B5BB84712864D011C8F987B8C8808E80C00000001000000180000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(NE)-N-[3-(4-hydroxyanilino)-4-oxo-1-naphthylidene]-4-meth
oxy-benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(NE)-N-[3-(4-hydroxyanilino)-4-oxo-1-naphthalenylidene]-4-
methoxybenzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(NE)-N-[3-(4-hydroxyanilino)-4-oxonap
hthalen-1-ylidene]-4-methoxybenzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(NE)-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]-4-
methoxybenzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(NE)-N-[3-[(4-hydroxyphenyl)amino]-4-oxidanylidene-naphtha
len-1-ylidene]-4-methoxy-benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(NE)-N-[3-(4-hydroxyanilino)-4-keto-1-naphthylidene]-4-met
hoxy-benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H18N2O5S/c1-30-17-10-12-18(13-11-17)31(28,29)2
5-21-14-22(24-15-6-8-16(26)9-7-15)23(27)20-5-3-2-4-19(20)21/h2-14,24,26H,1H3/b
25-21+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BQUUTNOUIXDXTN-NJNXFGOHSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "434.09364285"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H18N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)S(=O)(=O)N=C2C=C(C(=O)C3=CC=CC=C32)NC4=CC=C
(C=C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)S(=O)(=O)/N=C/2\C=C(C(=O)C3=CC=CC=C32)NC4=C
C=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 "2021.05.07"
},
value fval { 113, 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 "434.09364285"
}
},
count {
heavy-atom 31,
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
}
}
}