PC-Compounds ::= {
{
id {
id cid 22525634
},
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,
50,
51,
52,
53
},
element {
s,
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,
c,
h,
h,
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,
2,
2,
2,
3,
8,
8,
9,
10,
10,
10,
11,
11,
12,
13,
13,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
4,
5,
9,
16,
6,
7,
8,
20,
14,
13,
35,
12,
11,
12,
17,
14,
18,
15,
14,
15,
34,
21,
22,
23,
36,
24,
37,
25,
26,
27,
28,
29,
26,
38,
27,
39,
24,
40,
41,
30,
42,
43,
44,
45,
31,
46,
32,
47,
48,
49,
50,
33,
51,
33,
52,
53
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop -1,
lbottom 1,
right 12,
rtop 10,
rbottom 15,
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,
50,
51,
52,
53
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 58301, 10, -4 },
{ 40981, 10, -4 },
{ 50981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 68301, 10, -4 },
{ 89561, 10, -4 },
{ 89561, 10, -4 },
{ 78301, 10, -4 },
{ 3732, 10, -3 },
{ 78301, 10, -4 },
{ 63301, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 83301, 10, -4 },
{ 83301, 10, -4 },
{ 68301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 78301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 57932, 10, -4 },
{ 54641, 10, -4 },
{ 8949, 10, -3 },
{ 8949, 10, -3 },
{ 81401, 10, -4 },
{ 57101, 10, -4 },
{ 103979, 10, -4 },
{ 103979, 10, -4 },
{ 88051, 10, -4 },
{ 88051, 10, -4 },
{ 89501, 10, -4 },
{ 65201, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 72932, 10, -4 },
{ 75201, 10, -4 },
{ 83671, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -849, 10, -4 },
{ 29151, 10, -4 },
{ 44151, 10, -4 },
{ -5849, 10, -4 },
{ 7811, 10, -4 },
{ 37811, 10, -4 },
{ 2049, 10, -3 },
{ 34151, 10, -4 },
{ 4151, 10, -4 },
{ 19151, 10, -4 },
{ 29151, 10, -4 },
{ 14151, 10, -4 },
{ 29151, 10, -4 },
{ 34151, 10, -4 },
{ 19151, 10, -4 },
{ -951, 10, -3 },
{ 13804, 10, -4 },
{ 34497, 10, -4 },
{ -2683, 10, -3 },
{ 24151, 10, -4 },
{ -951, 10, -3 },
{ -1817, 10, -3 },
{ 18942, 10, -4 },
{ 29359, 10, -4 },
{ -3549, 10, -3 },
{ -1817, 10, -3 },
{ -2683, 10, -3 },
{ 14151, 10, -4 },
{ 29151, 10, -4 },
{ -44151, 10, -4 },
{ 9151, 10, -4 },
{ 24151, 10, -4 },
{ 14151, 10, -4 },
{ 16051, 10, -4 },
{ 40351, 10, -4 },
{ 7604, 10, -4 },
{ 40697, 10, -4 },
{ -414, 10, -3 },
{ -1817, 10, -3 },
{ 15822, 10, -4 },
{ 3248, 10, -3 },
{ -39476, 10, -4 },
{ -31505, 10, -4 },
{ -1817, 10, -3 },
{ -322, 10, -2 },
{ 11051, 10, -4 },
{ 35351, 10, -4 },
{ -41051, 10, -4 },
{ -4952, 10, -3 },
{ -47251, 10, -4 },
{ 2951, 10, -4 },
{ 27251, 10, -4 },
{ 11051, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
23,
28,
29,
31,
32
},
aid2 {
11,
17,
18,
21,
22,
23,
24,
26,
27,
28,
29,
26,
27,
24,
31,
32,
33,
33
}
}
}
}
}
},
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 { 99, 10, 1 }
},
{
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 6
},
{
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 '00000371E07B38006000000000000000000000000000000000003060
C1000000000000815000001E04104000000C0C81D800320180400002A803A47240704200102402
00088819B000D80820B28095118021002080000889871888808E90000000001000002000000000
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 "(NE)-N-[3-(benzenesulfonamido)-4-oxo-1-naphthylidene]-4-et
hyl-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 "(NE)-N-[3-(benzenesulfonamido)-4-oxo-1-naphthalenylidene]-
4-ethylbenzenesulfonamide"
},
{
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 "(NE)-N-[3-(benzenesulfonamido)-4-oxon
aphthalen-1-ylidene]-4-ethylbenzenesulfonamide"
},
{
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 "(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-
4-ethylbenzenesulfonamide"
},
{
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 "(NE)-4-ethyl-N-[4-oxidanylidene-3-(phenylsulfonylamino)nap
hthalen-1-ylidene]benzenesulfonamide"
},
{
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 "(NE)-N-[3-(benzenesulfonamido)-4-keto-1-naphthylidene]-4-e
thyl-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/C24H20N2O5S2/c1-2-17-12-14-19(15-13-17)33(30,31)2
5-22-16-23(24(27)21-11-7-6-10-20(21)22)26-32(28,29)18-8-4-3-5-9-18/h3-16,26H,2
H2,1H3/b25-22+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BVHFEGZKDGKGSM-YYDJUVGSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "480.08136409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H20N2O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC=C(C=C1)S(=O)(=O)N=C2C=C(C(=O)C3=CC=CC=C32)NS(=O)(=
O)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC=C(C=C1)S(=O)(=O)/N=C/2\C=C(C(=O)C3=CC=CC=C32)NS(=O
)(=O)C4=CC=CC=C4"
},
{
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 { 127, 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 "480.08136409"
}
},
count {
heavy-atom 33,
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
}
}
}