PC-Compounds ::= {
{
id {
id cid 3241950
},
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
},
element {
s,
o,
o,
o,
o,
n,
n,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
2,
3,
6,
10,
15,
23,
31,
11,
13,
8,
12,
34,
14,
15,
20,
43,
12,
14,
15,
32,
33,
16,
17,
18,
19,
35,
36,
37,
21,
38,
22,
39,
40,
41,
42,
25,
27,
23,
44,
23,
45,
25,
26,
28,
46,
30,
47,
48,
29,
49,
29,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 92942, 10, -4 },
{ 102942, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 122429, 10, -4 },
{ 117429, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 115738, 10, -4 },
{ 89282, 10, -4 },
{ 107648, 10, -4 },
{ 71962, 10, -4 },
{ 117817, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 100216, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 128595, 10, -4 },
{ 111753, 10, -4 },
{ 119106, 10, -4 },
{ 123882, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 104365, 10, -4 },
{ 95609, 10, -4 },
{ 96068, 10, -4 },
{ 63301, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 45981, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 77522, 10, -4 },
{ 75252, 10, -4 },
{ 83722, 10, -4 }
},
y {
{ 14182, 10, -4 },
{ 22842, 10, -4 },
{ 5521, 10, -4 },
{ -818, 10, -4 },
{ -30818, 10, -4 },
{ 9182, 10, -4 },
{ 22546, 10, -4 },
{ 31206, 10, -4 },
{ 14182, 10, -4 },
{ 19182, 10, -4 },
{ 14182, 10, -4 },
{ 15114, 10, -4 },
{ -818, 10, -4 },
{ 29127, 10, -4 },
{ 9182, 10, -4 },
{ 5333, 10, -4 },
{ -5818, 10, -4 },
{ -5818, 10, -4 },
{ 35818, 10, -4 },
{ 9182, 10, -4 },
{ -15818, 10, -4 },
{ -15818, 10, -4 },
{ -20818, 10, -4 },
{ 9182, 10, -4 },
{ 14182, 10, -4 },
{ 14182, 10, -4 },
{ -818, 10, -4 },
{ -818, 10, -4 },
{ -5818, 10, -4 },
{ 9182, 10, -4 },
{ -35818, 10, -4 },
{ 18931, 10, -4 },
{ 18931, 10, -4 },
{ 21898, 10, -4 },
{ 4044, 10, -4 },
{ -732, 10, -4 },
{ 6622, 10, -4 },
{ -2718, 10, -4 },
{ -2718, 10, -4 },
{ 40426, 10, -4 },
{ 39967, 10, -4 },
{ 31211, 10, -4 },
{ 20382, 10, -4 },
{ -18918, 10, -4 },
{ -18918, 10, -4 },
{ 20382, 10, -4 },
{ 18931, 10, -4 },
{ 18931, 10, -4 },
{ -3918, 10, -4 },
{ -3918, 10, -4 },
{ -12018, 10, -4 },
{ 14551, 10, -4 },
{ 6082, 10, -4 },
{ 3812, 10, -4 },
{ -30449, 10, -4 },
{ -38918, 10, -4 },
{ -41188, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
10,
13,
13,
17,
18,
20,
20,
21,
22,
24,
24,
27,
28
},
aid2 {
8,
12,
14,
12,
14,
17,
18,
21,
22,
25,
27,
23,
23,
25,
28,
29,
29
}
}
}
}
}
},
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 { 69, 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 6
},
{
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 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 '00000371E07BB8004000000000000000000000000001600000003060
0000000000000001D000001E04184000000C0CC1DE0632C792E30402AA0325725070D20C102122
0018B934BE6C980C6622C4F1FB94B42864DC11C8E807B0C0800E00400040000000000080008000
000000000000000000'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 "2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxy-an
ilino]-N-(3-ethylphenyl)acetamide"
},
{
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 "2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyani
lino]-N-(3-ethylphenyl)acetamide"
},
{
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 "2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl
]-4-methoxyanilino]-N-(3-ethylphenyl)acetamide"
},
{
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 "2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyani
lino]-N-(3-ethylphenyl)acetamide"
},
{
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 "2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(4-methoxyphenyl
)amino]-N-(3-ethylphenyl)ethanamide"
},
{
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 "2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxy-an
ilino]-N-(3-ethylphenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H26N4O4S/c1-5-17-7-6-8-18(13-17)23-21(27)14-26
(19-9-11-20(30-4)12-10-19)31(28,29)22-15(2)24-25-16(22)3/h6-13H,5,14H2,1-4H3,(
H,23,27)(H,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZJHCJYYBQKUOHR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "442.16747650"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H26N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.5"
},
{
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(=CC=C1)NC(=O)CN(C2=CC=C(C=C2)OC)S(=O)(=O)C3=C(NN=C
3C)C"
},
{
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(=CC=C1)NC(=O)CN(C2=CC=C(C=C2)OC)S(=O)(=O)C3=C(NN=C
3C)C"
},
{
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 { 113, 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 "442.16747650"
}
},
count {
heavy-atom 31,
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
}
}
}