PC-Compounds ::= {
{
id {
id cid 46368516
},
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,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
s,
s,
o,
o,
o,
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,
c,
h,
h,
h,
h,
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,
3,
6,
6,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
4,
5,
13,
15,
7,
8,
12,
28,
17,
18,
19,
35,
32,
36,
33,
37,
12,
17,
46,
16,
17,
16,
18,
22,
20,
21,
38,
19,
26,
24,
39,
25,
40,
27,
41,
24,
25,
31,
42,
43,
27,
44,
45,
29,
30,
32,
47,
34,
48,
49,
50,
51,
33,
34,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop -1,
lbottom 12,
right 17,
rtop 13,
rbottom 3,
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 58981, 10, -4 },
{ 68981, 10, -4 },
{ 29176, 10, -4 },
{ 67641, 10, -4 },
{ 77641, 10, -4 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 20574, 10, -4 },
{ 81301, 10, -4 },
{ 115942, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 67272, 10, -4 },
{ 29132, 10, -4 },
{ 95331, 10, -4 },
{ 81301, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 58612, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 },
{ 103991, 10, -4 },
{ 17413, 10, -4 },
{ 15241, 10, -4 },
{ 23736, 10, -4 },
{ 78201, 10, -4 },
{ 75932, 10, -4 },
{ 84401, 10, -4 },
{ 119042, 10, -4 },
{ 121312, 10, -4 },
{ 112842, 10, -4 }
},
y {
{ 25, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 3366, 10, -3 },
{ 1634, 10, -3 },
{ -5346, 10, -4 },
{ -1866, 10, -3 },
{ -134, 10, -3 },
{ -4, 10, 0 },
{ -3, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 4653, 10, -4 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 25347, 10, -4 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 9792, 10, -4 },
{ 20208, 10, -4 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 45, 10, -1 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -15, 10, -1 },
{ -10446, 10, -4 },
{ -45, 10, -1 },
{ -25, 10, -1 },
{ 312, 10, -2 },
{ 188, 10, -2 },
{ 431, 10, -2 },
{ 31546, 10, -4 },
{ 269, 10, -2 },
{ 512, 10, -2 },
{ 6671, 10, -4 },
{ 23329, 10, -4 },
{ -81, 10, -2 },
{ -281, 10, -2 },
{ -38, 10, -2 },
{ 39631, 10, -4 },
{ 481, 10, -2 },
{ 50369, 10, -4 },
{ -119, 10, -2 },
{ -5113, 10, -4 },
{ -13608, 10, -4 },
{ -15779, 10, -4 },
{ -39631, 10, -4 },
{ -481, 10, -2 },
{ -50369, 10, -4 },
{ -30369, 10, -4 },
{ -219, 10, -2 },
{ -19631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
13,
13,
14,
14,
14,
15,
15,
18,
19,
20,
21,
22,
23,
23,
26,
28,
28,
29,
30,
32,
33
},
aid2 {
17,
18,
16,
17,
16,
18,
22,
20,
21,
19,
26,
24,
25,
27,
24,
25,
27,
29,
30,
32,
34,
33,
34
}
}
}
}
}
},
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 { 106, 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 10
},
{
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 8
},
{
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 '00000371E07B3C006000000000000000000000000000000000003060
C1000000000000815000001E04184000000C0481D80232078002040AA002206200704208102028
100888180688980D2622A4311A823822A4C0112AA80780C0300E10800104000840002100020800
108000000000000000'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 "3,4-dimethoxy-N-[(Z)-[8-methoxy-3-(p-tolylsulfonyl)chromen
-2-ylidene]amino]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 "3,4-dimethoxy-N-[(Z)-[8-methoxy-3-(4-methylphenyl)sulfonyl
-1-benzopyran-2-ylidene]amino]benzenesulfonamide"
},
{
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 "3,4-dimethoxy-N-[(Z)-[8-methoxy-3-(4-methylp
henyl)sulfonylchromen-2-ylidene]amino]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 "3,4-dimethoxy-N-[(Z)-[8-methoxy-3-(4-methylphenyl)sulfonyl
chromen-2-ylidene]amino]benzenesulfonamide"
},
{
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 "3,4-dimethoxy-N-[(Z)-[8-methoxy-3-(4-methylphenyl)sulfonyl
-chromen-2-ylidene]amino]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 "3,4-dimethoxy-N-[(Z)-(8-methoxy-3-tosyl-chromen-2-ylidene)
amino]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/C25H24N2O8S2/c1-16-8-10-18(11-9-16)36(28,29)23-14
-17-6-5-7-21(33-3)24(17)35-25(23)26-27-37(30,31)19-12-13-20(32-2)22(15-19)34-4
/h5-15,27H,1-4H3/b26-25-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HIPYUXUBNFJHJU-QPLCGJKRSA-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 "544.09740808"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H24N2O8S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "544.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(C(=CC=C3)OC)OC2=NNS(=O)(=O
)C4=CC(=C(C=C4)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)C\2=CC3=C(C(=CC=C3)OC)O/C2=N\NS(=O)
(=O)C4=CC(=C(C=C4)OC)OC"
},
{
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 { 146, 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 "544.09740808"
}
},
count {
heavy-atom 37,
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
}
}
}