PC-Compounds ::= {
{
id {
id cid 2963529
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 6,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29
},
aid2 {
2,
3,
8,
11,
13,
23,
29,
9,
9,
12,
13,
19,
27,
28,
14,
15,
16,
17,
18,
19,
30,
20,
31,
21,
32,
22,
33,
25,
26,
24,
24,
34,
23,
35,
23,
36,
37,
27,
38,
28,
39,
40,
41,
42,
43,
44
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 63301, 10, -4 },
{ 49272, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 }
},
y {
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ 75, 10, -2 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 13, 10, -2 },
{ 256, 10, -2 },
{ -306, 10, -2 },
{ 94, 10, -2 },
{ 337, 10, -2 },
{ -387, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ 406, 10, -2 },
{ 406, 10, -2 },
{ 17131, 10, -4 },
{ 194, 10, -2 },
{ 27869, 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,
11,
12,
12,
14,
15,
16,
17,
18,
18,
19,
20,
21,
22,
25,
26
},
aid2 {
27,
28,
14,
15,
16,
17,
19,
20,
21,
22,
25,
26,
24,
24,
23,
23,
27,
28
}
}
}
}
}
},
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 { 675, 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 0
},
{
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 '00000371C07B38004000000000000000000000000000000000003C60
8000000000000001D000001E04044000000C0CC1DA063EC792185402A90235775770C288303522
2028D8393E6CDA0C2672C4B59B84312C64C411C8E987B440000A00400000200000000080000040
000000000000000000'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 "N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-pyridine-4-c
arboxamide"
},
{
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 "N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-4-pyridineca
rboxamide"
},
{
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 "N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfony
lpyridine-4-carboxamide"
},
{
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 "N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonylpyridine-4-ca
rboxamide"
},
{
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 "N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-pyridine-4-c
arboxamide"
},
{
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 "N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-isonicotinam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H15N3O6S/c1-28-17-7-5-15(6-8-17)21(19(23)14-9-
11-20-12-10-14)29(26,27)18-4-2-3-16(13-18)22(24)25/h2-13H,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VYUFZVUZSDPXEL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "413.06815638"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H15N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.4"
},
{
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)N(C(=O)C2=CC=NC=C2)S(=O)(=O)C3=CC=CC(=C3)[N
+](=O)[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)N(C(=O)C2=CC=NC=C2)S(=O)(=O)C3=CC=CC(=C3)[N
+](=O)[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 { 131, 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 "413.06815638"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}